# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 11:13:42 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  24  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   0.7689  -0.9774  -1.7200
 FBZ  OAB   O  O     0  -0.443   3.2538  -0.9580   0.4311
 FBZ  OAC   O  OH1   0  -0.595   3.5992   1.2414   0.5212
 FBZ  CAD   C  CR16  0  -0.274  -3.6671   0.4257   0.3251
 FBZ  CAE   C  CR16  0  -0.238  -3.1012  -0.6412   1.0082
 FBZ  CAF   C  CR16  0  -0.239  -2.8863   1.1634  -0.5567
 FBZ  CAG   C  CR16  0  -0.330  -1.7643  -0.9651   0.8104
 FBZ  CAH   C  CR16  0  -0.310  -1.5523   0.8347  -0.7515
 FBZ  CAI   C  CH2   0  -0.567   1.3799   0.5490   0.2071
 FBZ  CAJ   C  C     0   0.552   2.8261   0.1686   0.3835
 FBZ  CAK   C  CR6   0   0.177  -0.9706  -0.2345  -0.0696
 FBZ  CAL   C  CH1   0  -0.334   0.4839  -0.5964  -0.2674
 FBZ  HAA   H  HCH3  0   0.237   1.8013  -1.3012  -1.8502
 FBZ  HAAA  H  HCH3  0   0.237   0.1229  -1.7949  -2.0410
 FBZ  HAAB  H  HCH3  0   0.222   0.5986  -0.1350  -2.3927
 FBZ  HOAC  H  HOH1  0   0.479   4.5173   0.9709   0.6726
 FBZ  HAD   H  HCR6  0   0.254  -4.7077   0.6814   0.4773
 FBZ  HAE   H  HCR6  0   0.253  -3.6995  -1.2227   1.6979
 FBZ  HAF   H  HCR6  0   0.253  -3.3176   1.9985  -1.0939
 FBZ  HAG   H  HCR6  0   0.249  -1.3315  -1.8007   1.3486
 FBZ  HAH   H  HCR6  0   0.246  -0.9624   1.4229  -1.4450
 FBZ  HAI   H  HCH2  0   0.298   1.0349   0.9187   1.1791
 FBZ  HAIA  H  HCH2  0   0.272   1.3196   1.4042  -0.4722
 FBZ  HAL   H  HCH1  0   0.253   0.6917  -1.4674   0.3594

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    1.528  0.020  1.528
 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   double    1.206  0.020  1.206
 FBZ  OAC  CAJ   single    1.329  0.020  1.329
 FBZ  OAC  HOAC  single    0.850  0.020  0.980
 FBZ  CAE  CAD   aromatic  1.387  0.020  1.387
 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  1.392  0.020  1.392
 FBZ  CAG  HAG   single    0.930  0.020  1.080
 FBZ  CAK  CAH   aromatic  1.395  0.020  1.395
 FBZ  CAH  HAH   single    0.930  0.020  1.080
 FBZ  CAJ  CAI   single    1.506  0.020  1.506
 FBZ  CAI  CAL   single    1.530  0.020  1.530
 FBZ  CAI  HAI   single    0.970  0.020  1.090
 FBZ  CAI  HAIA  single    0.970  0.020  1.090
 FBZ  CAL  CAK   single    1.512  0.020  1.512
 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  107.75  3.000
 FBZ  HAAB  CAA  HAA   107.66  3.000
 FBZ  HAAA  CAA  HAA   107.66  3.000
 FBZ  HAAB  CAA  CAL   111.36  3.000
 FBZ  HAAA  CAA  CAL   110.87  3.000
 FBZ  HAA   CAA  CAL   111.36  3.000
 FBZ  HOAC  OAC  CAJ   109.99  3.000
 FBZ  HAD   CAD  CAF   120.26  3.000
 FBZ  HAD   CAD  CAE   120.30  3.000
 FBZ  CAF   CAD  CAE   119.43  3.000
 FBZ  HAE   CAE  CAG   119.81  3.000
 FBZ  HAE   CAE  CAD   120.09  3.000
 FBZ  CAG   CAE  CAD   120.10  3.000
 FBZ  HAF   CAF  CAH   119.74  3.000
 FBZ  HAF   CAF  CAD   120.03  3.000
 FBZ  CAH   CAF  CAD   120.23  3.000
 FBZ  HAG   CAG  CAK   119.39  3.000
 FBZ  HAG   CAG  CAE   119.54  3.000
 FBZ  CAK   CAG  CAE   121.07  3.000
 FBZ  HAH   CAH  CAK   120.11  3.000
 FBZ  HAH   CAH  CAF   118.98  3.000
 FBZ  CAK   CAH  CAF   120.91  3.000
 FBZ  HAIA  CAI  HAI   105.65  3.000
 FBZ  HAIA  CAI  CAL   111.13  3.000
 FBZ  HAI   CAI  CAL   110.08  3.000
 FBZ  HAIA  CAI  CAJ   108.85  3.000
 FBZ  HAI   CAI  CAJ   106.48  3.000
 FBZ  CAL   CAI  CAJ   114.19  3.000
 FBZ  CAI   CAJ  OAC   111.52  3.000
 FBZ  CAI   CAJ  OAB   125.53  3.000
 FBZ  OAC   CAJ  OAB   122.92  3.000
 FBZ  CAL   CAK  CAH   121.37  3.000
 FBZ  CAL   CAK  CAG   120.37  3.000
 FBZ  CAH   CAK  CAG   118.26  3.000
 FBZ  HAL   CAL  CAK   107.38  3.000
 FBZ  HAL   CAL  CAI   107.91  3.000
 FBZ  CAK   CAL  CAI   110.10  3.000
 FBZ  HAL   CAL  CAA   108.11  3.000
 FBZ  CAK   CAL  CAA   111.31  3.000
 FBZ  CAI   CAL  CAA   111.85  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  CONST_14  HOAC  OAC  CAJ  OAB    0.00   0.0  0
 FBZ  Var_01    CAL   CAI  CAJ  OAB  -14.80  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
 FBZ  plan-2  HOAC  0.020

