# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 21 10:19:48 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
 LLA  LLA  '(2S)-2-hydroxy-3-phenylpropanoic acid'  ligand  21  12  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_LLA
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
 LLA  O    O  O      0  -0.607   0.9327   0.0735   3.4764
 LLA  CA   C  CH1    0  -0.069   0.0939   0.4136   1.2944
 LLA  CB   C  CH2    0  -0.536  -0.3734  -0.7358   0.3936
 LLA  CG   C  CR6    0   0.147  -0.2269  -0.4083  -1.0635
 LLA  CD1  C  CR16   0  -0.308   0.9348  -0.7256  -1.7641
 LLA  CD2  C  CR16   0  -0.311  -1.2437   0.2629  -1.7412
 LLA  CE1  C  CR16   0  -0.244   1.0739  -0.3905  -3.1048
 LLA  CE2  C  CR16   0  -0.241  -1.1087   0.6049  -3.0802
 LLA  CZ   C  CR16   0  -0.277   0.0531   0.2785  -3.7682
 LLA  C    C  C      0   0.391  -0.1107   0.0534   2.7841
 LLA  OA   O  OH1    0  -0.689   1.4427   0.7255   1.0652
 LLA  OXT  O  OC    -1  -0.595  -1.2609  -0.2214   3.1576
 LLA  HA   H  HCH1   0   0.204  -0.5347   1.2891   1.0709
 LLA  H1B  H  HCH2   0   0.236   0.1976  -1.6367   0.6380
 LLA  H2B  H  HCH2   0   0.241  -1.4191  -0.9466   0.6244
 LLA  HD1  H  HCR6   0   0.239   1.7371  -1.2477  -1.2570
 LLA  HD2  H  HCR6   0   0.242  -2.1563   0.5184  -1.2142
 LLA  HE1  H  HCR6   0   0.249   1.9824  -0.6520  -3.6329
 LLA  HE2  H  HCR6   0   0.250  -1.9138   1.1218  -3.5871
 LLA  HZ   H  HCR6   0   0.250   0.1614   0.5408  -4.8127
 LLA  HOA  H  HOH1   0   0.426   1.8418   0.5594   1.9396

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
 LLA  O    C    deloc     1.252  0.020  1.252
 LLA  CA   CB   single    1.533  0.020  1.533
 LLA  CA   C    single    1.546  0.020  1.546
 LLA  CA   OA   single    1.403  0.020  1.403
 LLA  CA   HA   single    0.970  0.020  1.090
 LLA  CB   CG   single    1.501  0.020  1.501
 LLA  CB   H1B  single    0.970  0.020  1.090
 LLA  CB   H2B  single    0.970  0.020  1.090
 LLA  CG   CD1  aromatic  1.393  0.020  1.393
 LLA  CG   CD2  aromatic  1.394  0.020  1.394
 LLA  CD1  CE1  aromatic  1.389  0.020  1.389
 LLA  CD1  HD1  single    0.930  0.020  1.080
 LLA  CD2  CE2  aromatic  1.389  0.020  1.389
 LLA  CD2  HD2  single    0.930  0.020  1.080
 LLA  CE1  CZ   aromatic  1.389  0.020  1.389
 LLA  CE1  HE1  single    0.930  0.020  1.080
 LLA  CE2  CZ   aromatic  1.389  0.020  1.389
 LLA  CE2  HE2  single    0.930  0.020  1.080
 LLA  CZ   HZ   single    0.930  0.020  1.080
 LLA  C    OXT  deloc     1.240  0.020  1.240
 LLA  OA   HOA  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
 LLA  HA   CA   OA   109.81  3.000
 LLA  HA   CA   C    107.78  3.000
 LLA  OA   CA   C    109.65  3.000
 LLA  HA   CA   CB   107.63  3.000
 LLA  OA   CA   CB   111.33  3.000
 LLA  C    CA   CB   110.55  3.000
 LLA  H2B  CB   H1B  107.08  3.000
 LLA  H2B  CB   CG   109.94  3.000
 LLA  H1B  CB   CG   110.22  3.000
 LLA  H2B  CB   CA   108.21  3.000
 LLA  H1B  CB   CA   109.08  3.000
 LLA  CG   CB   CA   112.15  3.000
 LLA  CD2  CG   CD1  118.25  3.000
 LLA  CD2  CG   CB   120.39  3.000
 LLA  CD1  CG   CB   121.33  3.000
 LLA  HD1  CD1  CE1  119.61  3.000
 LLA  HD1  CD1  CG   119.46  3.000
 LLA  CE1  CD1  CG   120.93  3.000
 LLA  HD2  CD2  CE2  119.50  3.000
 LLA  HD2  CD2  CG   119.40  3.000
 LLA  CE2  CD2  CG   121.09  3.000
 LLA  HE1  CE1  CZ   120.00  3.000
 LLA  HE1  CE1  CD1  119.77  3.000
 LLA  CZ   CE1  CD1  120.23  3.000
 LLA  HE2  CE2  CZ   120.15  3.000
 LLA  HE2  CE2  CD2  119.79  3.000
 LLA  CZ   CE2  CD2  120.07  3.000
 LLA  HZ   CZ   CE2  120.31  3.000
 LLA  HZ   CZ   CE1  120.26  3.000
 LLA  CE2  CZ   CE1  119.43  3.000
 LLA  OXT  C    CA   117.68  3.000
 LLA  OXT  C    O    127.58  3.000
 LLA  CA   C    O    114.74  3.000
 LLA  HOA  OA   CA   102.07  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
 LLA  CONST_01  CZ   CE1  CD1  CG     0.00   0.0  0
 LLA  CONST_02  CZ   CE2  CD2  CG     0.00   0.0  0
 LLA  CONST_03  CE2  CD2  CG   CD1    0.00   0.0  0
 LLA  CONST_04  CE2  CZ   CE1  CD1    0.00   0.0  0
 LLA  CONST_05  CE1  CD1  CG   CD2    0.00   0.0  0
 LLA  CONST_06  CE1  CZ   CE2  CD2    0.00   0.0  0
 LLA  CONST_07  CE1  CD1  CG   CB   180.00   0.0  0
 LLA  CONST_08  CE2  CD2  CG   CB   180.00   0.0  0
 LLA  CONST_09  HE1  CE1  CD1  CG   180.00   0.0  0
 LLA  CONST_10  HE2  CE2  CD2  CG   180.00   0.0  0
 LLA  CONST_11  HD2  CD2  CG   CD1  180.00   0.0  0
 LLA  CONST_12  HZ   CZ   CE1  CD1  180.00   0.0  0
 LLA  CONST_13  HD1  CD1  CG   CD2  180.00   0.0  0
 LLA  Var_01    CD1  CG   CB   CA    91.15  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
 LLA  chir_01  CA  CB  C  OA  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
 LLA  plan-1  CB   0.020
 LLA  plan-1  CG   0.020
 LLA  plan-1  CD1  0.020
 LLA  plan-1  CD2  0.020
 LLA  plan-1  CE1  0.020
 LLA  plan-1  CE2  0.020
 LLA  plan-1  CZ   0.020
 LLA  plan-1  HD1  0.020
 LLA  plan-1  HD2  0.020
 LLA  plan-1  HE1  0.020
 LLA  plan-1  HE2  0.020
 LLA  plan-1  HZ   0.020
 LLA  plan-2  O    0.020
 LLA  plan-2  CA   0.020
 LLA  plan-2  C    0.020
 LLA  plan-2  OXT  0.020

