# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 10:33:37 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  19  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  -0.434   2.6058  -0.3398   1.3824
 3C4  C    C   C     0   0.557   3.0396  -0.3128   0.2598
 3C4  O1   O   OH1   0  -0.593   4.2971  -0.6091  -0.0477
 3C4  CG   C   CH2   0  -0.688   2.2439   0.0507  -0.9709
 3C4  CA   C   CR6   0   0.117   0.8268   0.4185  -0.6527
 3C4  CD2  C   CR16  0  -0.278   0.4541   1.7433  -0.4474
 3C4  CE2  C   CR16  0  -0.330  -0.8504   2.0843  -0.1359
 3C4  CZ   C   CR6   0   0.406  -1.8307   1.1028  -0.0169
 3C4  OH   O   OH1   0  -0.612  -3.0803   1.4812   0.2863
 3C4  CE1  C   CR6   0  -0.152  -1.4521  -0.2235  -0.2254
 3C4  CD1  C   CR16  0  -0.254  -0.1472  -0.5639  -0.5378
 3C4  HO1  H   HOH1  0   0.482   4.7889  -0.8425   0.7540
 3C4  HG1  H   HCH2  0   0.306   2.7556   0.8723  -1.4795
 3C4  HG2  H   HCH2  0   0.306   2.2852  -0.7953  -1.6628
 3C4  HD2  H   HCR6  0   0.261   1.1941   2.5295  -0.5321
 3C4  HE2  H   HCR6  0   0.276  -1.1247   3.1201   0.0189
 3C4  HOH  H   HOH1  0   0.468  -3.6718   0.7200   0.3428
 3C4  HD1  H   HCR6  0   0.279   0.1056  -1.6050  -0.6955
 3C4  CL   CL  CL    0  -0.117  -2.6592  -1.4650  -0.0885

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    double    1.204  0.020  1.204
 3C4  C    O1   single    1.328  0.020  1.328
 3C4  C    CG   single    1.510  0.020  1.510
 3C4  O1   HO1  single    0.850  0.020  0.980
 3C4  CG   CA   single    1.498  0.020  1.498
 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  1.388  0.020  1.388
 3C4  CD2  CE2  aromatic  1.384  0.020  1.384
 3C4  CD2  HD2  single    0.930  0.020  1.080
 3C4  CE2  CZ   aromatic  1.392  0.020  1.392
 3C4  CE2  HE2  single    0.930  0.020  1.080
 3C4  CZ   OH   single    1.340  0.020  1.340
 3C4  CZ   CE1  aromatic  1.395  0.020  1.395
 3C4  OH   HOH  single    0.850  0.020  0.980
 3C4  CL   CE1  single    1.737  0.020  1.737
 3C4  CE1  CD1  aromatic  1.384  0.020  1.384
 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   111.34  3.000
 3C4  CG   C    O2   125.14  3.000
 3C4  O1   C    O2   123.52  3.000
 3C4  HO1  O1   C    110.04  3.000
 3C4  HG2  CG   HG1  105.62  3.000
 3C4  HG2  CG   CA   111.10  3.000
 3C4  HG1  CG   CA   110.91  3.000
 3C4  HG2  CG   C    108.03  3.000
 3C4  HG1  CG   C    108.27  3.000
 3C4  CA   CG   C    112.61  3.000
 3C4  CD1  CA   CD2  118.27  3.000
 3C4  CD1  CA   CG   120.50  3.000
 3C4  CD2  CA   CG   121.22  3.000
 3C4  HD2  CD2  CE2  118.87  3.000
 3C4  HD2  CD2  CA   119.78  3.000
 3C4  CE2  CD2  CA   121.35  3.000
 3C4  HE2  CE2  CZ   118.94  3.000
 3C4  HE2  CE2  CD2  120.45  3.000
 3C4  CZ   CE2  CD2  120.62  3.000
 3C4  CE1  CZ   OH   123.73  3.000
 3C4  CE1  CZ   CE2  117.80  3.000
 3C4  OH   CZ   CE2  118.47  3.000
 3C4  HOH  OH   CZ   111.21  3.000
 3C4  CD1  CE1  CL   119.81  3.000
 3C4  CD1  CE1  CZ   121.56  3.000
 3C4  CL   CE1  CZ   118.63  3.000
 3C4  HD1  CD1  CE1  119.30  3.000
 3C4  HD1  CD1  CA   120.30  3.000
 3C4  CE1  CD1  CA   120.40  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  CONST_16  HO1  O1   C    O2     0.00   0.0  0
 3C4  Var_01    CD2  CA   CG   C     93.69  30.0  2
 3C4  Var_02    CA   CG   C    O2     1.42  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
 3C4  plan-2  HO1  0.020

