# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 10:41:54 2020
#   Inital geometry file: a 54 line input string
#   Ligand name: (3-chloro-4-hydroxyphenyl)acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)Cc1ccc(O)c(Cl)c1
#
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
 3C4  3C4  '(3-chloro-4-hydroxyphenyl)acetic acid'  ligand  18  12  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_3C4
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
 3C4  O2   O   O      0  -0.508   2.4205  -0.7183   1.2704
 3C4  C    C   C      0   0.400   3.0396  -0.5395   0.2031
 3C4  O1   O   OC    -1  -0.718   4.2286  -0.8280  -0.0370
 3C4  CG   C   CH2    0  -0.663   2.2551   0.1070  -0.9704
 3C4  CA   C   CR6    0   0.111   0.8327   0.4452  -0.6559
 3C4  CD2  C   CR16   0  -0.295   0.4014   1.7609  -0.5189
 3C4  CE2  C   CR16   0  -0.369  -0.9122   2.0720  -0.1999
 3C4  CZ   C   CR6    0   0.388  -1.8473   1.0644   0.0034
 3C4  OH   O   OH1    0  -0.603  -3.1001   1.4125   0.3376
 3C4  CE1  C   CR6    0  -0.074  -1.4165  -0.2554  -0.1434
 3C4  CD1  C   CR16   0  -0.277  -0.1070  -0.5623  -0.4652
 3C4  HG1  H   HCH2   0   0.235   2.7852   1.0128  -1.2808
 3C4  HG2  H   HCH2   0   0.268   2.3043  -0.5694  -1.8302
 3C4  HD2  H   HCR6   0   0.251   1.1052   2.5717  -0.6634
 3C4  HE2  H   HCR6   0   0.230  -1.2235   3.1050  -0.1002
 3C4  HOH  H   HOH1   0   0.483  -3.6724   0.6379   0.3960
 3C4  HD1  H   HCR6   0   0.241   0.1795  -1.6005  -0.5703
 3C4  CL   CL  CL     0  -0.098  -2.5734  -1.5347   0.0941

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
 3C4  O2   C    deloc     1.247  0.020  1.247
 3C4  C    O1   deloc     1.247  0.020  1.247
 3C4  C    CG   single    1.553  0.020  1.553
 3C4  CG   CA   single    1.495  0.020  1.495
 3C4  CG   HG1  single    0.970  0.020  1.090
 3C4  CG   HG2  single    0.970  0.020  1.090
 3C4  CA   CD2  aromatic  1.391  0.020  1.391
 3C4  CA   CD1  aromatic  1.391  0.020  1.391
 3C4  CD2  CE2  aromatic  1.387  0.020  1.387
 3C4  CD2  HD2  single    0.930  0.020  1.080
 3C4  CE2  CZ   aromatic  1.390  0.020  1.390
 3C4  CE2  HE2  single    0.930  0.020  1.080
 3C4  CZ   OH   single    1.342  0.020  1.342
 3C4  CZ   CE1  aromatic  1.396  0.020  1.396
 3C4  OH   HOH  single    0.850  0.020  0.980
 3C4  CL   CE1  single    1.741  0.020  1.741
 3C4  CE1  CD1  aromatic  1.383  0.020  1.383
 3C4  CD1  HD1  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
 3C4  CG   C    O1   115.64  3.000
 3C4  CG   C    O2   117.12  3.000
 3C4  O1   C    O2   127.24  3.000
 3C4  HG2  CG   HG1  105.47  3.000
 3C4  HG2  CG   CA   110.34  3.000
 3C4  HG1  CG   CA   109.47  3.000
 3C4  HG2  CG   C    108.27  3.000
 3C4  HG1  CG   C    108.31  3.000
 3C4  CA   CG   C    114.57  3.000
 3C4  CD1  CA   CD2  117.52  3.000
 3C4  CD1  CA   CG   120.51  3.000
 3C4  CD2  CA   CG   121.96  3.000
 3C4  HD2  CD2  CE2  118.55  3.000
 3C4  HD2  CD2  CA   119.55  3.000
 3C4  CE2  CD2  CA   121.89  3.000
 3C4  HE2  CE2  CZ   118.98  3.000
 3C4  HE2  CE2  CD2  120.47  3.000
 3C4  CZ   CE2  CD2  120.55  3.000
 3C4  CE1  CZ   OH   124.01  3.000
 3C4  CE1  CZ   CE2  117.54  3.000
 3C4  OH   CZ   CE2  118.45  3.000
 3C4  HOH  OH   CZ   111.12  3.000
 3C4  CD1  CE1  CL   119.86  3.000
 3C4  CD1  CE1  CZ   121.77  3.000
 3C4  CL   CE1  CZ   118.38  3.000
 3C4  HD1  CD1  CE1  119.09  3.000
 3C4  HD1  CD1  CA   120.18  3.000
 3C4  CE1  CD1  CA   120.73  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
 3C4  CONST_01  CZ   CE2  CD2  CA     0.00   0.0  0
 3C4  CONST_02  CZ   CE1  CD1  CA     0.00   0.0  0
 3C4  CONST_03  CE1  CD1  CA   CD2    0.00   0.0  0
 3C4  CONST_04  CE1  CZ   CE2  CD2    0.00   0.0  0
 3C4  CONST_05  CD1  CA   CD2  CE2    0.00   0.0  0
 3C4  CONST_06  CD1  CE1  CZ   CE2    0.00   0.0  0
 3C4  CONST_07  CE2  CD2  CA   CG   180.00   0.0  0
 3C4  CONST_08  CE1  CD1  CA   CG   180.00   0.0  0
 3C4  CONST_09  CL   CE1  CD1  CA   180.00   0.0  0
 3C4  CONST_10  OH   CZ   CE2  CD2  180.00   0.0  0
 3C4  CONST_11  CL   CE1  CZ   CE2  180.00   0.0  0
 3C4  CONST_12  CD1  CE1  CZ   OH   180.00   0.0  0
 3C4  CONST_13  HE2  CE2  CD2  CA   180.00   0.0  0
 3C4  CONST_14  HD1  CD1  CA   CD2  180.00   0.0  0
 3C4  CONST_15  HD2  CD2  CE2  CZ   180.00   0.0  0
 3C4  Var_01    CD2  CA   CG   C    109.37  30.0  2
 3C4  Var_02    CA   CG   C    O2     0.38  30.0  3

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
 3C4  plan-1  CG   0.020
 3C4  plan-1  CA   0.020
 3C4  plan-1  CD2  0.020
 3C4  plan-1  CE2  0.020
 3C4  plan-1  CZ   0.020
 3C4  plan-1  OH   0.020
 3C4  plan-1  CE1  0.020
 3C4  plan-1  CD1  0.020
 3C4  plan-1  HD2  0.020
 3C4  plan-1  HE2  0.020
 3C4  plan-1  HD1  0.020
 3C4  plan-1  CL   0.020
 3C4  plan-2  O2   0.020
 3C4  plan-2  C    0.020
 3C4  plan-2  O1   0.020
 3C4  plan-2  CG   0.020

