# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 11:28:11 2020
#   Inital geometry file: a 64 line input string
#   Ligand name: (3S)-3-phenylbutanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](CC(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
 FBZ  FBZ  '(3S)-3-phenylbutanoic acid'  ligand  23  12  .  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_FBZ
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
 FBZ  CAA   C  CH3    0  -0.651   0.7798  -0.9859  -1.6684
 FBZ  OAB   O  O      0  -0.609   3.1683  -0.9520   0.6370
 FBZ  OAC   O  OC    -1  -0.623   3.6825   1.1775   0.2432
 FBZ  CAD   C  CR16   0  -0.279  -3.7057   0.3820   0.2495
 FBZ  CAE   C  CR16   0  -0.238  -3.1633  -0.7394   0.8611
 FBZ  CAF   C  CR16   0  -0.240  -2.8873   1.1992  -0.5215
 FBZ  CAG   C  CR16   0  -0.336  -1.8149  -1.0364   0.7028
 FBZ  CAH   C  CR16   0  -0.314  -1.5420   0.8962  -0.6764
 FBZ  CAI   C  CH2    0  -0.558   1.3861   0.5845   0.2135
 FBZ  CAJ   C  C      0   0.411   2.8784   0.2305   0.3648
 FBZ  CAK   C  CR6    0   0.183  -0.9808  -0.2260  -0.0640
 FBZ  CAL   C  CH1    0  -0.316   0.4819  -0.5660  -0.2288
 FBZ  HAA   H  HCH3   0   0.230   1.8184  -1.3010  -1.7706
 FBZ  HAAA  H  HCH3   0   0.225   0.1463  -1.8168  -1.9831
 FBZ  HAAB  H  HCH3   0   0.213   0.6114  -0.1598  -2.3628
 FBZ  HAD   H  HCR6   0   0.250  -4.7549   0.6185   0.3720
 FBZ  HAE   H  HCR6   0   0.250  -3.7888  -1.3845   1.4653
 FBZ  HAF   H  HCR6   0   0.249  -3.2989   2.0772  -1.0034
 FBZ  HAG   H  HCR6   0   0.243  -1.4026  -1.9160   1.1841
 FBZ  HAH   H  HCR6   0   0.242  -0.9229   1.5469  -1.2830
 FBZ  HAI   H  HCH2   0   0.235   1.0434   0.9540   1.1881
 FBZ  HAIA  H  HCH2   0   0.208   1.2885   1.4301  -0.4742
 FBZ  HAL   H  HCH1   0   0.226   0.6973  -1.4193   0.4195

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
 FBZ  CAA  CAL   single    1.529  0.020  1.529
 FBZ  CAA  HAA   single    0.970  0.020  1.090
 FBZ  CAA  HAAA  single    0.970  0.020  1.090
 FBZ  CAA  HAAB  single    0.970  0.020  1.090
 FBZ  OAB  CAJ   deloc     1.248  0.020  1.248
 FBZ  OAC  CAJ   deloc     1.248  0.020  1.248
 FBZ  CAE  CAD   aromatic  1.388  0.020  1.388
 FBZ  CAF  CAD   aromatic  1.390  0.020  1.390
 FBZ  CAD  HAD   single    0.930  0.020  1.080
 FBZ  CAG  CAE   aromatic  1.390  0.020  1.390
 FBZ  CAE  HAE   single    0.930  0.020  1.080
 FBZ  CAH  CAF   aromatic  1.388  0.020  1.388
 FBZ  CAF  HAF   single    0.930  0.020  1.080
 FBZ  CAK  CAG   aromatic  1.393  0.020  1.393
 FBZ  CAG  HAG   single    0.930  0.020  1.080
 FBZ  CAK  CAH   aromatic  1.396  0.020  1.396
 FBZ  CAH  HAH   single    0.930  0.020  1.080
 FBZ  CAJ  CAI   single    1.541  0.020  1.541
 FBZ  CAI  CAL   single    1.529  0.020  1.529
 FBZ  CAI  HAI   single    0.970  0.020  1.090
 FBZ  CAI  HAIA  single    0.970  0.020  1.090
 FBZ  CAL  CAK   single    1.511  0.020  1.511
 FBZ  CAL  HAL   single    0.970  0.020  1.090

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
 FBZ  HAAB  CAA  HAAA  107.63  3.000
 FBZ  HAAB  CAA  HAA   107.81  3.000
 FBZ  HAAA  CAA  HAA   107.82  3.000
 FBZ  HAAB  CAA  CAL   111.16  3.000
 FBZ  HAAA  CAA  CAL   111.57  3.000
 FBZ  HAA   CAA  CAL   110.69  3.000
 FBZ  HAD   CAD  CAF   120.33  3.000
 FBZ  HAD   CAD  CAE   120.36  3.000
 FBZ  CAF   CAD  CAE   119.31  3.000
 FBZ  HAE   CAE  CAG   119.78  3.000
 FBZ  HAE   CAE  CAD   120.11  3.000
 FBZ  CAG   CAE  CAD   120.11  3.000
 FBZ  HAF   CAF  CAH   119.73  3.000
 FBZ  HAF   CAF  CAD   119.99  3.000
 FBZ  CAH   CAF  CAD   120.28  3.000
 FBZ  HAG   CAG  CAK   119.26  3.000
 FBZ  HAG   CAG  CAE   119.46  3.000
 FBZ  CAK   CAG  CAE   121.29  3.000
 FBZ  HAH   CAH  CAK   119.90  3.000
 FBZ  HAH   CAH  CAF   119.02  3.000
 FBZ  CAK   CAH  CAF   121.08  3.000
 FBZ  HAIA  CAI  HAI   105.67  3.000
 FBZ  HAIA  CAI  CAL   110.31  3.000
 FBZ  HAI   CAI  CAL   109.01  3.000
 FBZ  HAIA  CAI  CAJ   108.99  3.000
 FBZ  HAI   CAI  CAJ   107.01  3.000
 FBZ  CAL   CAI  CAJ   115.36  3.000
 FBZ  CAI   CAJ  OAC   116.10  3.000
 FBZ  CAI   CAJ  OAB   117.65  3.000
 FBZ  OAC   CAJ  OAB   126.20  3.000
 FBZ  CAL   CAK  CAH   121.48  3.000
 FBZ  CAL   CAK  CAG   120.58  3.000
 FBZ  CAH   CAK  CAG   117.93  3.000
 FBZ  HAL   CAL  CAK   107.57  3.000
 FBZ  HAL   CAL  CAI   107.42  3.000
 FBZ  CAK   CAL  CAI   111.82  3.000
 FBZ  HAL   CAL  CAA   107.80  3.000
 FBZ  CAK   CAL  CAA   110.68  3.000
 FBZ  CAI   CAL  CAA   111.34  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
 FBZ  CONST_01  CAK  CAG  CAE  CAD    0.00   0.0  0
 FBZ  CONST_02  CAK  CAH  CAF  CAD    0.00   0.0  0
 FBZ  CONST_03  CAH  CAF  CAD  CAE    0.00   0.0  0
 FBZ  CONST_04  CAH  CAK  CAG  CAE    0.00   0.0  0
 FBZ  CONST_05  CAG  CAE  CAD  CAF    0.00   0.0  0
 FBZ  CONST_06  CAG  CAK  CAH  CAF    0.00   0.0  0
 FBZ  CONST_07  CAL  CAK  CAG  CAE  180.00   0.0  0
 FBZ  CONST_08  CAL  CAK  CAH  CAF  180.00   0.0  0
 FBZ  CONST_09  HAG  CAG  CAE  CAD  180.00   0.0  0
 FBZ  CONST_10  HAH  CAH  CAF  CAD  180.00   0.0  0
 FBZ  CONST_11  HAF  CAF  CAD  CAE  180.00   0.0  0
 FBZ  CONST_12  HAE  CAE  CAD  CAF  180.00   0.0  0
 FBZ  CONST_13  HAD  CAD  CAE  CAG  180.00   0.0  0
 FBZ  Var_01    CAL  CAI  CAJ  OAB  -27.25  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
 FBZ  chir_01  CAL  CAA  CAI  CAK  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
 FBZ  plan-1  CAD  0.020
 FBZ  plan-1  CAE  0.020
 FBZ  plan-1  CAF  0.020
 FBZ  plan-1  CAG  0.020
 FBZ  plan-1  CAH  0.020
 FBZ  plan-1  CAK  0.020
 FBZ  plan-1  CAL  0.020
 FBZ  plan-1  HAD  0.020
 FBZ  plan-1  HAE  0.020
 FBZ  plan-1  HAF  0.020
 FBZ  plan-1  HAG  0.020
 FBZ  plan-1  HAH  0.020
 FBZ  plan-2  OAB  0.020
 FBZ  plan-2  OAC  0.020
 FBZ  plan-2  CAI  0.020
 FBZ  plan-2  CAJ  0.020

