# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 19:49:14 2020
#   Inital geometry file: a 54 line input string
#   Ligand name: (3-hydroxyphenyl)acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)Cc1cccc(O)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
 3HP  3HP  '(3-hydroxyphenyl)acetic acid'  ligand  18  11  .  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_3HP
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
 3HP  C8   C  C      0   0.422  -0.2601   0.1314   2.4362
 3HP  O1   O  O      0  -0.597  -0.2154   1.2985   2.0119
 3HP  O2   O  OC    -1  -0.625  -0.5582  -0.2394   3.5889
 3HP  C7   C  CH2    0  -0.699   0.0975  -1.0110   1.4507
 3HP  C1   C  CR6    0   0.197   0.3536  -0.5614   0.0477
 3HP  C2   C  CR16   0  -0.446  -0.6893  -0.5012  -0.8726
 3HP  C3   C  CR6    0   0.366  -0.4704  -0.0697  -2.1777
 3HP  C4   C  CR16   0  -0.361   0.8081   0.3104  -2.5787
 3HP  C5   C  CR16   0  -0.233   1.8480   0.2476  -1.6634
 3HP  C6   C  CR16   0  -0.342   1.6299  -0.1838  -0.3623
 3HP  O3   O  OH1    0  -0.639  -1.4616  -0.0069  -3.0938
 3HP  H71  H  HCH2   0   0.246   0.9804  -1.5242   1.8447
 3HP  H72  H  HCH2   0   0.242  -0.7092  -1.7491   1.4724
 3HP  H2   H  HCR6   0   0.256  -1.6884  -0.7968  -0.5659
 3HP  H4   H  HCR6   0   0.254   0.9822   0.6422  -3.5948
 3HP  H5   H  HCR6   0   0.249   2.8434   0.5372  -1.9761
 3HP  H6   H  HCR6   0   0.237   2.4556  -0.2298   0.3373
 3HP  HO3  H  HOH1   0   0.471  -2.2932  -0.3017  -2.7065

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
 3HP  C8  O1   deloc     1.243  0.020  1.243
 3HP  C8  O2   deloc     1.247  0.020  1.247
 3HP  C8  C7   single    1.551  0.020  1.551
 3HP  C7  C1   single    1.495  0.020  1.495
 3HP  C7  H71  single    0.970  0.020  1.090
 3HP  C7  H72  single    0.970  0.020  1.090
 3HP  C1  C2   aromatic  1.392  0.020  1.392
 3HP  C1  C6   aromatic  1.393  0.020  1.393
 3HP  C2  C3   aromatic  1.392  0.020  1.392
 3HP  C2  H2   single    0.930  0.020  1.080
 3HP  C3  C4   aromatic  1.393  0.020  1.393
 3HP  C3  O3   single    1.351  0.020  1.351
 3HP  C4  C5   aromatic  1.387  0.020  1.387
 3HP  C4  H4   single    0.930  0.020  1.080
 3HP  C5  C6   aromatic  1.388  0.020  1.388
 3HP  C5  H5   single    0.930  0.020  1.080
 3HP  C6  H6   single    0.930  0.020  1.080
 3HP  O3  HO3  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
 3HP  C7   C8  O2   115.06  3.000
 3HP  C7   C8  O1   117.82  3.000
 3HP  O2   C8  O1   127.12  3.000
 3HP  H72  C7  H71  105.74  3.000
 3HP  H72  C7  C1   110.36  3.000
 3HP  H71  C7  C1   109.91  3.000
 3HP  H72  C7  C8   108.33  3.000
 3HP  H71  C7  C8   107.62  3.000
 3HP  C1   C7  C8   114.48  3.000
 3HP  C6   C1  C2   118.70  3.000
 3HP  C6   C1  C7   120.98  3.000
 3HP  C2   C1  C7   120.32  3.000
 3HP  H2   C2  C3   119.59  3.000
 3HP  H2   C2  C1   119.39  3.000
 3HP  C3   C2  C1   121.02  3.000
 3HP  O3   C3  C4   117.74  3.000
 3HP  O3   C3  C2   122.33  3.000
 3HP  C4   C3  C2   119.93  3.000
 3HP  H4   C4  C5   120.83  3.000
 3HP  H4   C4  C3   120.09  3.000
 3HP  C5   C4  C3   119.07  3.000
 3HP  H5   C5  C6   119.89  3.000
 3HP  H5   C5  C4   119.12  3.000
 3HP  C6   C5  C4   120.99  3.000
 3HP  H6   C6  C5   119.92  3.000
 3HP  H6   C6  C1   119.80  3.000
 3HP  C5   C6  C1   120.28  3.000
 3HP  HO3  O3  C3   110.27  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
 3HP  CONST_01  C4  C3  C2  C1    0.00   0.0  0
 3HP  CONST_02  C4  C5  C6  C1    0.00   0.0  0
 3HP  CONST_03  C5  C6  C1  C2    0.00   0.0  0
 3HP  CONST_04  C5  C4  C3  C2    0.00   0.0  0
 3HP  CONST_05  C6  C1  C2  C3    0.00   0.0  0
 3HP  CONST_06  C6  C5  C4  C3    0.00   0.0  0
 3HP  CONST_07  C3  C2  C1  C7  180.00   0.0  0
 3HP  CONST_08  C5  C6  C1  C7  180.00   0.0  0
 3HP  CONST_09  O3  C3  C2  C1  180.00   0.0  0
 3HP  CONST_10  O3  C3  C4  C5  180.00   0.0  0
 3HP  CONST_11  H5  C5  C6  C1  180.00   0.0  0
 3HP  CONST_12  H6  C6  C1  C2  180.00   0.0  0
 3HP  CONST_13  H4  C4  C3  C2  180.00   0.0  0
 3HP  CONST_14  H2  C2  C3  C4  180.00   0.0  0
 3HP  Var_01    C2  C1  C7  C8  -90.46  30.0  2
 3HP  Var_02    C1  C7  C8  O1   -4.70  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
 3HP  plan-1  C7  0.020
 3HP  plan-1  C1  0.020
 3HP  plan-1  C2  0.020
 3HP  plan-1  C3  0.020
 3HP  plan-1  C4  0.020
 3HP  plan-1  C5  0.020
 3HP  plan-1  C6  0.020
 3HP  plan-1  O3  0.020
 3HP  plan-1  H2  0.020
 3HP  plan-1  H4  0.020
 3HP  plan-1  H5  0.020
 3HP  plan-1  H6  0.020
 3HP  plan-2  C8  0.020
 3HP  plan-2  O1  0.020
 3HP  plan-2  O2  0.020
 3HP  plan-2  C7  0.020

