# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 14:37:23 2020
#   Inital geometry file: a 60 line input string
#   Ligand name: (2R)-2-hydroxy-3-phenylpropanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[C@H](Cc1ccccc1)C(O)=O
#
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
 HF2  HF2  '(2R)-2-hydroxy-3-phenylpropanoic acid'  peptide  21  12  .  2022-03-18  2022-07-25
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_HF2
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
 HF2  C    C  C      0   0.390  -2.7702   0.0713   0.0384
 HF2  O    O  O      0  -0.607  -3.4395  -0.9862  -0.0039
 HF2  CA   C  CH1    0  -0.069  -1.2830  -0.0888  -0.3536
 HF2  OA   O  OH1    0  -0.689  -1.0320  -1.4209  -0.7158
 HF2  CB   C  CH2    0  -0.535  -0.3733   0.3579   0.7971
 HF2  CG   C  CR6    0   0.147   1.0812   0.2392   0.4475
 HF2  CZ   C  CR16   0  -0.277   3.7803   0.0085  -0.2786
 HF2  CD1  C  CR16   0  -0.312   1.7455   1.2901  -0.1828
 HF2  CD2  C  CR16   0  -0.306   1.7922  -0.9315   0.7037
 HF2  CE1  C  CR16   0  -0.241   3.0817   1.1792  -0.5449
 HF2  CE2  C  CR16   0  -0.244   3.1299  -1.0465   0.3494
 HF2  O3   O  OC    -1  -0.595  -3.1636   1.2028   0.3594
 HF2  HA   H  HCH1   0   0.205  -1.0869   0.5743  -1.2101
 HF2  HOA  H  HOH1   0   0.426  -1.8942  -1.8443  -0.5455
 HF2  HB   H  HCH2   0   0.241  -0.6157   1.3938   1.0406
 HF2  HBA  H  HCH2   0   0.236  -0.5978  -0.2428   1.6839
 HF2  HZ   H  HCR6   0   0.250   4.8231  -0.0808  -0.5549
 HF2  HD1  H  HCR6   0   0.242   1.2104   2.2101  -0.3908
 HF2  HD2  H  HCR6   0   0.239   1.2949  -1.7597   1.1938
 HF2  HE1  H  HCR6   0   0.250   3.5781   2.0097  -1.0310
 HF2  HE2  H  HCR6   0   0.249   3.6663  -1.9624   0.5641

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
 HF2  C    O    deloc     1.231  0.020  1.231
 HF2  C    CA   single    1.525  0.021  1.525
 HF2  C    O3   deloc     1.240  0.020  1.240
 HF2  CA   OA   single    1.403  0.020  1.403
 HF2  CA   CB   single    1.521  0.033  1.521
 HF2  CA   HA   single    0.970  0.020  0.970
 HF2  OA   HOA  single    0.850  0.020  0.980
 HF2  CB   CG   single    1.501  0.020  1.501
 HF2  CB   HB   single    0.970  0.020  1.090
 HF2  CB   HBA  single    0.970  0.020  1.090
 HF2  CG   CD1  aromatic  1.394  0.020  1.394
 HF2  CG   CD2  aromatic  1.393  0.020  1.393
 HF2  CZ   CE1  aromatic  1.389  0.020  1.389
 HF2  CZ   CE2  aromatic  1.389  0.020  1.389
 HF2  CZ   HZ   single    0.930  0.020  1.080
 HF2  CD1  CE1  aromatic  1.389  0.020  1.389
 HF2  CD1  HD1  single    0.930  0.020  1.080
 HF2  CD2  CE2  aromatic  1.389  0.020  1.389
 HF2  CD2  HD2  single    0.930  0.020  1.080
 HF2  CE1  HE1  single    0.930  0.020  1.080
 HF2  CE2  HE2  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
 HF2  O3   C    CA   117.72  3.000
 HF2  O3   C    O    127.56  3.000
 HF2  CA   C    O    120.80  1.700
 HF2  HA   CA   CB   109.00  3.000
 HF2  HA   CA   OA   109.83  3.000
 HF2  CB   CA   OA   111.36  3.000
 HF2  HA   CA   C    110.00  3.000
 HF2  CB   CA   C    110.50  1.500
 HF2  OA   CA   C    109.62  3.000
 HF2  HOA  OA   CA   102.06  3.000
 HF2  HBA  CB   HB   107.14  3.000
 HF2  HBA  CB   CG   110.13  3.000
 HF2  HB   CB   CG   110.02  3.000
 HF2  HBA  CB   CA   109.05  3.000
 HF2  HB   CB   CA   108.19  3.000
 HF2  CG   CB   CA   112.15  3.000
 HF2  CD2  CG   CD1  118.25  3.000
 HF2  CD2  CG   CB   121.21  3.000
 HF2  CD1  CG   CB   120.51  3.000
 HF2  HZ   CZ   CE2  120.24  3.000
 HF2  HZ   CZ   CE1  120.34  3.000
 HF2  CE2  CZ   CE1  119.42  3.000
 HF2  HD1  CD1  CE1  119.51  3.000
 HF2  HD1  CD1  CG   119.41  3.000
 HF2  CE1  CD1  CG   121.08  3.000
 HF2  HD2  CD2  CE2  119.63  3.000
 HF2  HD2  CD2  CG   119.42  3.000
 HF2  CE2  CD2  CG   120.95  3.000
 HF2  HE1  CE1  CD1  119.79  3.000
 HF2  HE1  CE1  CZ   120.13  3.000
 HF2  CD1  CE1  CZ   120.08  3.000
 HF2  HE2  CE2  CD2  119.78  3.000
 HF2  HE2  CE2  CZ   120.00  3.000
 HF2  CD2  CE2  CZ   120.22  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
 HF2  CONST_01  CZ   CE1  CD1  CG     0.00   0.0  0
 HF2  CONST_02  CZ   CE2  CD2  CG     0.00   0.0  0
 HF2  CONST_03  CE2  CD2  CG   CD1    0.00   0.0  0
 HF2  CONST_04  CE2  CZ   CE1  CD1    0.00   0.0  0
 HF2  CONST_05  CE1  CD1  CG   CD2    0.00   0.0  0
 HF2  CONST_06  CE1  CZ   CE2  CD2    0.00   0.0  0
 HF2  CONST_07  CE1  CD1  CG   CB   180.00   0.0  0
 HF2  CONST_08  CE2  CD2  CG   CB   180.00   0.0  0
 HF2  CONST_09  HE1  CE1  CD1  CG   180.00   0.0  0
 HF2  CONST_10  HE2  CE2  CD2  CG   180.00   0.0  0
 HF2  CONST_11  HD1  CD1  CE1  CZ   180.00   0.0  0
 HF2  CONST_12  HD2  CD2  CE2  CZ   180.00   0.0  0
 HF2  CONST_13  HZ   CZ   CE1  CD1  180.00   0.0  0
 HF2  Var_01    CD1  CG   CB   CA    87.96  30.0  2

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
 HF2  chir_01  CA  C  OA  CB  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
 HF2  plan-1  CB   0.020
 HF2  plan-1  CG   0.020
 HF2  plan-1  CZ   0.020
 HF2  plan-1  CD1  0.020
 HF2  plan-1  CD2  0.020
 HF2  plan-1  CE1  0.020
 HF2  plan-1  CE2  0.020
 HF2  plan-1  HZ   0.020
 HF2  plan-1  HD1  0.020
 HF2  plan-1  HD2  0.020
 HF2  plan-1  HE1  0.020
 HF2  plan-1  HE2  0.020
 HF2  plan-2  C    0.020
 HF2  plan-2  O    0.020
 HF2  plan-2  CA   0.020
 HF2  plan-2  O3   0.020

