# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 14:37:14 2020
#   Inital geometry file: a 66 line input string
#   Ligand name: (2R)-3-(2-hydroxyphenyl)-2-methylpropanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](Cc1ccccc1O)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
 OAC  OAC  '(2R)-3-(2-hydroxyphenyl)-2-methylpropanoic acid'  ligand  24  13  .  2021-08-17  2021-08-17  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_OAC
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
 OAC  O     O  O      0  -0.601  -0.3624  -1.3599  -3.1205
 OAC  C     C  C      0   0.427  -0.3403  -0.1355  -2.8850
 OAC  CA    C  CH1    0  -0.349  -0.2203   0.3200  -1.4109
 OAC  CB1   C  CH2    0  -0.531  -0.2547  -0.8521  -0.4262
 OAC  CB2   C  CH3    0  -0.670   1.0173   1.1968  -1.2337
 OAC  CG    C  CR6    0   0.028  -0.2696  -0.4293   1.0204
 OAC  CD1   C  CR16   0  -0.301  -1.4780  -0.0652   1.6122
 OAC  CE1   C  CR16   0  -0.270  -1.5627   0.3509   2.9320
 OAC  CZ    C  CR16   0  -0.263  -0.4055   0.4053   3.6983
 OAC  CE2   C  CR16   0  -0.332   0.8107   0.0475   3.1412
 OAC  CD2   C  CR6    0   0.288   0.8839  -0.3654   1.8115
 OAC  OH    O  OH1    0  -0.633   2.1136  -0.6935   1.3523
 OAC  OXT   O  OC    -1  -0.621  -0.4021   0.7788  -3.7326
 OAC  HA    H  HCH1   0   0.223  -1.0937   0.9525  -1.2048
 OAC  HB11  H  HCH2   0   0.251  -1.1499  -1.4469  -0.6150
 OAC  HB12  H  HCH2   0   0.221   0.5739  -1.5340  -0.6447
 OAC  HB21  H  HCH3   0   0.207   1.9374   0.6326  -1.4116
 OAC  HB22  H  HCH3   0   0.233   1.0010   2.0264  -1.9385
 OAC  HB23  H  HCH3   0   0.224   1.0741   1.6213  -0.2298
 OAC  HD1   H  HCR6   0   0.246  -2.3796  -0.1180   1.0119
 OAC  HE1   H  HCR6   0   0.246  -2.5193   0.6224   3.3584
 OAC  HZ    H  HCR6   0   0.251  -0.4463   0.7229   4.7324
 OAC  HE2   H  HCR6   0   0.256   1.7174   0.0852   3.7329
 OAC  HH    H  HOH1   0   0.469   2.0690  -0.9870   0.4365

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
 OAC  O    C     deloc     1.247  0.020  1.247
 OAC  C    CA    single    1.547  0.020  1.547
 OAC  C    OXT   deloc     1.248  0.020  1.248
 OAC  CA   CB1   single    1.531  0.020  1.531
 OAC  CA   CB2   single    1.527  0.020  1.527
 OAC  CA   HA    single    0.970  0.020  1.090
 OAC  CB1  CG    single    1.507  0.020  1.507
 OAC  CB1  HB11  single    0.970  0.020  1.090
 OAC  CB1  HB12  single    0.970  0.020  1.090
 OAC  CB2  HB21  single    0.970  0.020  1.090
 OAC  CB2  HB22  single    0.970  0.020  1.090
 OAC  CB2  HB23  single    0.970  0.020  1.090
 OAC  CG   CD1   aromatic  1.394  0.020  1.394
 OAC  CG   CD2   aromatic  1.400  0.020  1.400
 OAC  CD1  CE1   aromatic  1.386  0.020  1.386
 OAC  CD1  HD1   single    0.930  0.020  1.080
 OAC  CE1  CZ    aromatic  1.389  0.020  1.389
 OAC  CE1  HE1   single    0.930  0.020  1.080
 OAC  CZ   CE2   aromatic  1.385  0.020  1.385
 OAC  CZ   HZ    single    0.930  0.020  1.080
 OAC  CE2  CD2   aromatic  1.394  0.020  1.394
 OAC  CE2  HE2   single    0.930  0.020  1.080
 OAC  CD2  OH    single    1.353  0.020  1.353
 OAC  OH   HH    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
 OAC  OXT   C    CA    115.79  3.000
 OAC  OXT   C    O     126.15  3.000
 OAC  CA    C    O     118.06  3.000
 OAC  HA    CA   CB2   106.99  3.000
 OAC  HA    CA   CB1   107.60  3.000
 OAC  CB2   CA   CB1   112.52  3.000
 OAC  HA    CA   C     106.66  3.000
 OAC  CB2   CA   C     110.02  3.000
 OAC  CB1   CA   C     112.68  3.000
 OAC  HB12  CB1  HB11  104.29  3.000
 OAC  HB12  CB1  CG    111.94  3.000
 OAC  HB11  CB1  CG    108.11  3.000
 OAC  HB12  CB1  CA    109.35  3.000
 OAC  HB11  CB1  CA    108.93  3.000
 OAC  CG    CB1  CA    113.75  3.000
 OAC  HB23  CB2  HB22  107.44  3.000
 OAC  HB23  CB2  HB21  107.85  3.000
 OAC  HB22  CB2  HB21  107.48  3.000
 OAC  HB23  CB2  CA    111.85  3.000
 OAC  HB22  CB2  CA    110.50  3.000
 OAC  HB21  CB2  CA    111.51  3.000
 OAC  CD2   CG   CD1   117.54  3.000
 OAC  CD2   CG   CB1   123.16  3.000
 OAC  CD1   CG   CB1   119.29  3.000
 OAC  HD1   CD1  CE1   119.40  3.000
 OAC  HD1   CD1  CG    118.23  3.000
 OAC  CE1   CD1  CG    122.38  3.000
 OAC  HE1   CE1  CZ    120.62  3.000
 OAC  HE1   CE1  CD1   120.29  3.000
 OAC  CZ    CE1  CD1   119.08  3.000
 OAC  HZ    CZ   CE2   119.55  3.000
 OAC  HZ    CZ   CE1   120.47  3.000
 OAC  CE2   CZ   CE1   119.98  3.000
 OAC  HE2   CE2  CD2   119.16  3.000
 OAC  HE2   CE2  CZ    120.42  3.000
 OAC  CD2   CE2  CZ    120.42  3.000
 OAC  OH    CD2  CE2   116.31  3.000
 OAC  OH    CD2  CG    123.09  3.000
 OAC  CE2   CD2  CG    120.61  3.000
 OAC  HH    OH   CD2   110.77  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
 OAC  CONST_01  CZ   CE1  CD1  CG     0.00   0.0  0
 OAC  CONST_02  CZ   CE2  CD2  CG     0.00   0.0  0
 OAC  CONST_03  CE2  CD2  CG   CD1    0.00   0.0  0
 OAC  CONST_04  CE2  CZ   CE1  CD1    0.00   0.0  0
 OAC  CONST_05  CD2  CG   CD1  CE1    0.00   0.0  0
 OAC  CONST_06  CD2  CE2  CZ   CE1    0.00   0.0  0
 OAC  CONST_07  CE1  CD1  CG   CB1  180.00   0.0  0
 OAC  CONST_08  CE2  CD2  CG   CB1  180.00   0.0  0
 OAC  CONST_09  OH   CD2  CG   CD1  180.00   0.0  0
 OAC  CONST_10  OH   CD2  CE2  CZ   180.00   0.0  0
 OAC  CONST_11  HE1  CE1  CD1  CG   180.00   0.0  0
 OAC  CONST_12  HE2  CE2  CD2  CG   180.00   0.0  0
 OAC  CONST_13  HZ   CZ   CE1  CD1  180.00   0.0  0
 OAC  CONST_14  HD1  CD1  CE1  CZ   180.00   0.0  0
 OAC  Var_01    CD1  CG   CB1  CA    82.48  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
 OAC  chir_01  CA  C  CB1  CB2  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
 OAC  plan-1  CB1  0.020
 OAC  plan-1  CG   0.020
 OAC  plan-1  CD1  0.020
 OAC  plan-1  CE1  0.020
 OAC  plan-1  CZ   0.020
 OAC  plan-1  CE2  0.020
 OAC  plan-1  CD2  0.020
 OAC  plan-1  OH   0.020
 OAC  plan-1  HD1  0.020
 OAC  plan-1  HE1  0.020
 OAC  plan-1  HZ   0.020
 OAC  plan-1  HE2  0.020
 OAC  plan-2  O    0.020
 OAC  plan-2  C    0.020
 OAC  plan-2  CA   0.020
 OAC  plan-2  OXT  0.020

