# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 08:26:49 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  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_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   0.561  -2.6456   0.8348  -0.1050
 F9V  OAP   O  O     0  -0.441  -3.0926  -0.0223  -0.8261
 F9V  CAK   C  CH2   0  -0.568  -1.1838   1.0203   0.1980
 F9V  CAL   C  CH1   0  -0.459  -0.3244  -0.0783  -0.4080
 F9V  CAM   C  C     0   0.568  -0.6991  -1.4362   0.1478
 F9V  OAO   O  OH1   0  -0.586  -0.3145  -2.4171  -0.6547
 F9V  OAN   O  O     0  -0.439  -1.2376  -1.6132   1.2116
 F9V  CAU   C  CR6   0   0.156   1.1511   0.1538  -0.1489
 F9V  CAT   C  CR16  0  -0.321   2.0397   0.2610  -1.2136
 F9V  CAS   C  CR16  0  -0.239   3.3921   0.4820  -0.9874
 F9V  CAR   C  CR16  0  -0.265   3.8716   0.5948   0.3100
 F9V  CAQ   C  CR16  0  -0.238   2.9912   0.4856   1.3791
 F9V  CAV   C  CR16  0  -0.294   1.6403   0.2657   1.1510
 F9V  OAM   O  OH1   0  -0.593  -3.3951   1.7428   0.5051
 F9V  HAK1  H  HCH2  0   0.310  -0.8715   1.9872  -0.2062
 F9V  HAK2  H  HCH2  0   0.291  -1.0480   1.0907   1.2793
 F9V  HOM   H  HOH1  0   0.482  -4.3285   1.6116   0.2798
 F9V  HAL   H  HCH1  0   0.304  -0.4760  -0.0997  -1.4894
 F9V  HAO   H  HOH1  0   0.482  -0.5154  -3.2757  -0.2524
 F9V  HAT   H  HCR6  0   0.257   1.6728   0.1742  -2.2293
 F9V  HAV   H  HCR6  0   0.255   0.9688   0.1808   1.9972
 F9V  HAS   H  HCR6  0   0.259   4.0702   0.5653  -1.8266
 F9V  HAR   H  HCR6  0   0.259   4.9252   0.7661   0.4882
 F9V  HAQ   H  HCR6  0   0.259   3.3560   0.5724   2.3943

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   double    1.206  0.020  1.206
 F9V  CAJ  CAK   single    1.504  0.020  1.504
 F9V  CAJ  OAM   single    1.326  0.020  1.326
 F9V  CAK  CAL   single    1.521  0.020  1.521
 F9V  CAL  CAM   single    1.514  0.020  1.514
 F9V  CAL  CAU   single    1.516  0.020  1.516
 F9V  CAM  OAO   single    1.324  0.020  1.324
 F9V  CAM  OAN   double    1.205  0.020  1.205
 F9V  CAU  CAT   aromatic  1.391  0.020  1.391
 F9V  CAU  CAV   aromatic  1.393  0.020  1.393
 F9V  CAT  CAS   aromatic  1.389  0.020  1.389
 F9V  CAS  CAR   aromatic  1.388  0.020  1.388
 F9V  CAR  CAQ   aromatic  1.389  0.020  1.389
 F9V  CAQ  CAV   aromatic  1.388  0.020  1.388
 F9V  CAK  HAK1  single    0.970  0.020  1.090
 F9V  CAK  HAK2  single    0.970  0.020  1.090
 F9V  OAM  HOM   single    0.850  0.020  0.980
 F9V  CAL  HAL   single    0.970  0.020  1.090
 F9V  OAO  HAO   single    0.850  0.020  0.980
 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   111.85  3.000
 F9V  OAM   CAJ  OAP   123.52  3.000
 F9V  CAK   CAJ  OAP   124.63  3.000
 F9V  HAK2  CAK  HAK1  105.87  3.000
 F9V  HAK2  CAK  CAL   111.77  3.000
 F9V  HAK1  CAK  CAL   109.27  3.000
 F9V  HAK2  CAK  CAJ   109.16  3.000
 F9V  HAK1  CAK  CAJ   108.19  3.000
 F9V  CAL   CAK  CAJ   112.33  3.000
 F9V  HAL   CAL  CAU   107.90  3.000
 F9V  HAL   CAL  CAM   108.15  3.000
 F9V  CAU   CAL  CAM   108.38  3.000
 F9V  HAL   CAL  CAK   109.28  3.000
 F9V  CAU   CAL  CAK   111.80  3.000
 F9V  CAM   CAL  CAK   111.20  3.000
 F9V  OAN   CAM  OAO   123.76  3.000
 F9V  OAN   CAM  CAL   124.48  3.000
 F9V  OAO   CAM  CAL   111.71  3.000
 F9V  HAO   OAO  CAM   110.15  3.000
 F9V  CAV   CAU  CAT   118.92  3.000
 F9V  CAV   CAU  CAL   120.89  3.000
 F9V  CAT   CAU  CAL   120.18  3.000
 F9V  HAT   CAT  CAS   119.69  3.000
 F9V  HAT   CAT  CAU   119.68  3.000
 F9V  CAS   CAT  CAU   120.64  3.000
 F9V  HAS   CAS  CAR   120.15  3.000
 F9V  HAS   CAS  CAT   119.74  3.000
 F9V  CAR   CAS  CAT   120.11  3.000
 F9V  HAR   CAR  CAQ   120.18  3.000
 F9V  HAR   CAR  CAS   120.21  3.000
 F9V  CAQ   CAR  CAS   119.60  3.000
 F9V  HAQ   CAQ  CAV   119.67  3.000
 F9V  HAQ   CAQ  CAR   120.13  3.000
 F9V  CAV   CAQ  CAR   120.20  3.000
 F9V  HAV   CAV  CAQ   119.17  3.000
 F9V  HAV   CAV  CAU   120.31  3.000
 F9V  CAQ   CAV  CAU   120.52  3.000
 F9V  HOM   OAM  CAJ   110.17  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  CONST_14  HOM  OAM  CAJ  OAP    0.00   0.0  0
 F9V  CONST_15  HAO  OAO  CAM  CAL  180.00   0.0  0
 F9V  Var_01    CAL  CAK  CAJ  OAP   -5.24  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-2  HOM  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
 F9V  plan-3  HAO  0.020

