# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 12:56:12 2020
#   Inital geometry file: a 60 line input string
#   Ligand name: (2S)-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
 HFA  HFA  '(2S)-2-hydroxy-3-phenylpropanoic acid'  L-peptide  22  12  .  2022-03-18  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_HFA
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
 HFA  OA   O  OH1   0  -0.645   1.2737   0.9874   1.0520
 HFA  CA   C  CH1   0  -0.055   0.0099   0.4554   1.3028
 HFA  C    C  C     0   0.503  -0.1374   0.0718   2.7668
 HFA  O    O  O     0  -0.434   0.7916  -0.0877   3.5161
 HFA  CB   C  CH2   0  -0.582  -0.3145  -0.7623   0.4184
 HFA  CG   C  CR6   0   0.156  -0.1918  -0.4277  -1.0402
 HFA  CD1  C  CR16  0  -0.317   0.9659  -0.7309  -1.7508
 HFA  CD2  C  CR16  0  -0.300  -1.2311   0.2207  -1.7041
 HFA  CE1  C  CR16  0  -0.241   1.0814  -0.4031  -3.0956
 HFA  CE2  C  CR16  0  -0.240  -1.1186   0.5555  -3.0464
 HFA  CZ   C  CR16  0  -0.271   0.0396   0.2432  -3.7474
 HFA  OXT  O  OH1   0  -0.589  -1.4064  -0.0936   3.1077
 HFA  HOA  H  HOH1  0   0.448   1.9439   0.3269   1.2616
 HFA  HA   H  HCH1  0   0.284  -0.7130   1.2465   1.0825
 HFA  HB1  H  HCH2  0   0.267   0.3621  -1.5834   0.6739
 HFA  HB2  H  HCH2  0   0.273  -1.3267  -1.1056   0.6402
 HFA  HD1  H  HCR6  0   0.246   1.7832  -1.2372  -1.2510
 HFA  HD2  H  HCR6  0   0.249  -2.1405   0.4646  -1.1664
 HFA  HE1  H  HCR6  0   0.254   1.9866  -0.6535  -3.6341
 HFA  HE2  H  HCR6  0   0.254  -1.9375   1.0568  -3.5461
 HFA  HZ   H  HCR6  0   0.254   0.1285   0.4990  -4.7953
 HFA  HXT  H  HOH1  0   0.486  -1.4740  -0.3748   4.0330

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
 HFA  OA   CA   single    1.394  0.020  1.394
 HFA  OA   HOA  single    0.850  0.020  0.980
 HFA  CA   C    single    1.525  0.021  1.525
 HFA  CA   CB   single    1.521  0.033  1.521
 HFA  CA   HA   single    0.970  0.020  0.970
 HFA  C    O    double    1.231  0.020  1.231
 HFA  C    OXT  single    1.324  0.020  1.324
 HFA  CB   CG   single    1.502  0.020  1.502
 HFA  CB   HB1  single    0.970  0.020  1.090
 HFA  CB   HB2  single    0.970  0.020  1.090
 HFA  CG   CD1  aromatic  1.392  0.020  1.392
 HFA  CG   CD2  aromatic  1.393  0.020  1.393
 HFA  CD1  CE1  aromatic  1.389  0.020  1.389
 HFA  CD1  HD1  single    0.930  0.020  1.080
 HFA  CD2  CE2  aromatic  1.388  0.020  1.388
 HFA  CD2  HD2  single    0.930  0.020  1.080
 HFA  CE1  CZ   aromatic  1.388  0.020  1.388
 HFA  CE1  HE1  single    0.930  0.020  1.080
 HFA  CE2  CZ   aromatic  1.389  0.020  1.389
 HFA  CE2  HE2  single    0.930  0.020  1.080
 HFA  CZ   HZ   single    0.930  0.020  1.080
 HFA  OXT  HXT  single    0.850  0.020  0.980

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
 HFA  HOA  OA   CA   109.25  3.000
 HFA  HA   CA   CB   109.00  3.000
 HFA  HA   CA   C    110.00  3.000
 HFA  CB   CA   C    110.50  1.500
 HFA  HA   CA   OA   106.67  3.000
 HFA  CB   CA   OA   112.93  3.000
 HFA  C    CA   OA   110.94  3.000
 HFA  OXT  C    O    124.23  3.000
 HFA  OXT  C    CA   120.80  1.700
 HFA  O    C    CA   120.80  1.700
 HFA  HB2  CB   HB1  106.85  3.000
 HFA  HB2  CB   CG   110.07  3.000
 HFA  HB1  CB   CG   110.09  3.000
 HFA  HB2  CB   CA   109.11  3.000
 HFA  HB1  CB   CA   109.21  3.000
 HFA  CG   CB   CA   111.38  3.000
 HFA  CD2  CG   CD1  118.59  3.000
 HFA  CD2  CG   CB   120.37  3.000
 HFA  CD1  CG   CB   121.02  3.000
 HFA  HD1  CD1  CE1  119.61  3.000
 HFA  HD1  CD1  CG   119.58  3.000
 HFA  CE1  CD1  CG   120.80  3.000
 HFA  HD2  CD2  CE2  119.56  3.000
 HFA  HD2  CD2  CG   119.60  3.000
 HFA  CE2  CD2  CG   120.83  3.000
 HFA  HE1  CE1  CZ   120.10  3.000
 HFA  HE1  CE1  CD1  119.77  3.000
 HFA  CZ   CE1  CD1  120.13  3.000
 HFA  HE2  CE2  CZ   120.12  3.000
 HFA  HE2  CE2  CD2  119.79  3.000
 HFA  CZ   CE2  CD2  120.09  3.000
 HFA  HZ   CZ   CE2  120.25  3.000
 HFA  HZ   CZ   CE1  120.19  3.000
 HFA  CE2  CZ   CE1  119.55  3.000
 HFA  HXT  OXT  C    110.41  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
 HFA  CONST_01  CZ   CE1  CD1  CG     0.00   0.0  0
 HFA  CONST_02  CZ   CE2  CD2  CG     0.00   0.0  0
 HFA  CONST_03  CE2  CD2  CG   CD1    0.00   0.0  0
 HFA  CONST_04  CE2  CZ   CE1  CD1    0.00   0.0  0
 HFA  CONST_05  CE1  CD1  CG   CD2    0.00   0.0  0
 HFA  CONST_06  CE1  CZ   CE2  CD2    0.00   0.0  0
 HFA  CONST_07  CE1  CD1  CG   CB   180.00   0.0  0
 HFA  CONST_08  CE2  CD2  CG   CB   180.00   0.0  0
 HFA  CONST_09  HE1  CE1  CD1  CG   180.00   0.0  0
 HFA  CONST_10  HE2  CE2  CD2  CG   180.00   0.0  0
 HFA  CONST_11  HD2  CD2  CG   CD1  180.00   0.0  0
 HFA  CONST_12  HZ   CZ   CE1  CD1  180.00   0.0  0
 HFA  CONST_13  HD1  CD1  CG   CD2  180.00   0.0  0
 HFA  CONST_14  HXT  OXT  C    CA   180.00   0.0  0
 HFA  Var_01    CD1  CG   CB   CA    97.37  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
 HFA  chir_01  CA  OA  C  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
 HFA  plan-1  CB   0.020
 HFA  plan-1  CG   0.020
 HFA  plan-1  CD1  0.020
 HFA  plan-1  CD2  0.020
 HFA  plan-1  CE1  0.020
 HFA  plan-1  CE2  0.020
 HFA  plan-1  CZ   0.020
 HFA  plan-1  HD1  0.020
 HFA  plan-1  HD2  0.020
 HFA  plan-1  HE1  0.020
 HFA  plan-1  HE2  0.020
 HFA  plan-1  HZ   0.020
 HFA  plan-2  CA   0.020
 HFA  plan-2  C    0.020
 HFA  plan-2  O    0.020
 HFA  plan-2  OXT  0.020
 HFA  plan-2  HXT  0.020

