# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 13:05:00 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  19  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 GRAND
;

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   0.556  -0.0318   0.1854   2.4121
 3HP  O1   O  O     0  -0.433   0.2733   1.3270   2.1830
 3HP  O2   O  OH1   0  -0.593  -0.4589  -0.2331   3.5985
 3HP  C7   C  CH2   0  -0.683   0.0297  -0.9526   1.4225
 3HP  C1   C  CR6   0   0.155   0.3055  -0.5012   0.0188
 3HP  C2   C  CR16  0  -0.435  -0.7080  -0.5393  -0.9315
 3HP  C3   C  CR6   0   0.372  -0.4682  -0.1289  -2.2415
 3HP  C4   C  CR16  0  -0.351   0.7974   0.3243  -2.6025
 3HP  C5   C  CR16  0  -0.233   1.8061   0.3557  -1.6515
 3HP  C6   C  CR16  0  -0.318   1.5716  -0.0547  -0.3472
 3HP  O3   O  OH1   0  -0.634  -1.4248  -0.1501  -3.1916
 3HP  HO2  H  HOH1  0   0.481  -0.4709   0.5053   4.2258
 3HP  H71  H  HCH2  0   0.308   0.8079  -1.6424   1.7654
 3HP  H72  H  HCH2  0   0.300  -0.9059  -1.5136   1.4774
 3HP  H2   H  HCR6  0   0.267  -1.6958  -0.8888  -0.6478
 3HP  H4   H  HCR6  0   0.262   0.9875   0.6421  -3.6201
 3HP  H5   H  HCR6  0   0.256   2.7900   0.7043  -1.9377
 3HP  H6   H  HCR6  0   0.248   2.3734  -0.0345   0.3798
 3HP  HO3  H  HOH1  0   0.474  -2.2483  -0.4996  -2.8334

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   double    1.204  0.020  1.204
 3HP  C8  O2   single    1.329  0.020  1.329
 3HP  C8  C7   single    1.509  0.020  1.509
 3HP  O2  HO2  single    0.850  0.020  0.980
 3HP  C7  C1   single    1.500  0.020  1.500
 3HP  C7  H71  single    0.970  0.020  1.090
 3HP  C7  H72  single    0.970  0.020  1.090
 3HP  C1  C2   aromatic  1.390  0.020  1.390
 3HP  C1  C6   aromatic  1.391  0.020  1.391
 3HP  C2  C3   aromatic  1.394  0.020  1.394
 3HP  C2  H2   single    0.930  0.020  1.080
 3HP  C3  C4   aromatic  1.392  0.020  1.392
 3HP  C3  O3   single    1.348  0.020  1.348
 3HP  C4  C5   aromatic  1.387  0.020  1.387
 3HP  C4  H4   single    0.930  0.020  1.080
 3HP  C5  C6   aromatic  1.387  0.020  1.387
 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   111.17  3.000
 3HP  C7   C8  O1   125.45  3.000
 3HP  O2   C8  O1   123.38  3.000
 3HP  HO2  O2  C8   110.00  3.000
 3HP  H72  C7  H71  105.63  3.000
 3HP  H72  C7  C1   111.05  3.000
 3HP  H71  C7  C1   110.61  3.000
 3HP  H72  C7  C8   108.62  3.000
 3HP  H71  C7  C8   107.37  3.000
 3HP  C1   C7  C8   113.21  3.000
 3HP  C6   C1  C2   119.51  3.000
 3HP  C6   C1  C7   120.66  3.000
 3HP  C2   C1  C7   119.83  3.000
 3HP  H2   C2  C3   119.81  3.000
 3HP  H2   C2  C1   119.58  3.000
 3HP  C3   C2  C1   120.61  3.000
 3HP  O3   C3  C4   117.87  3.000
 3HP  O3   C3  C2   122.38  3.000
 3HP  C4   C3  C2   119.75  3.000
 3HP  H4   C4  C5   120.67  3.000
 3HP  H4   C4  C3   119.93  3.000
 3HP  C5   C4  C3   119.40  3.000
 3HP  H5   C5  C6   119.84  3.000
 3HP  H5   C5  C4   119.15  3.000
 3HP  C6   C5  C4   121.01  3.000
 3HP  H6   C6  C5   120.04  3.000
 3HP  H6   C6  C1   120.22  3.000
 3HP  C5   C6  C1   119.73  3.000
 3HP  HO3  O3  C3   110.49  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  CONST_15  HO2  O2  C8  O1     0.00   0.0  0
 3HP  Var_01    C2   C1  C7  C8  -107.76  30.0  2
 3HP  Var_02    C1   C7  C8  O1    -9.38  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
 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
 3HP  plan-2  HO2  0.020

