# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May 22 05:35:44 2020
#   Inital geometry file: a 48 line input string
#   Ligand name: 4-hydroxybenzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1ccc(O)cc1
#
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
 PHB  PHB  '4-hydroxybenzoic acid    '  ligand  16  10  .  2021-08-20  2021-08-20  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_PHB
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
 PHB  C1'   C  C     0   0.526   2.1387  -0.0688  -0.0629
 PHB  O1'   O  O     0  -0.449   2.7956  -1.0820  -0.1384
 PHB  O2'   O  OH1   0  -0.598   2.6859   1.1412  -0.0250
 PHB  C1    C  CR6   0  -0.108   0.6648  -0.0417  -0.0044
 PHB  C2    C  CR16  0  -0.242  -0.0296  -1.2530  -0.0222
 PHB  C3    C  CR16  0  -0.326  -1.4078  -1.2844   0.0287
 PHB  C4    C  CR6   0   0.371  -2.1269  -0.0894   0.0969
 PHB  C5    C  CR16  0  -0.371  -1.4443   1.1270   0.1156
 PHB  C6    C  CR16  0  -0.243  -0.0629   1.1464   0.0658
 PHB  O4    O  OH1   0  -0.617  -3.4629  -0.1684   0.1416
 PHB  HO2'  H  HOH1  0   0.485   3.6503   1.0639  -0.0637
 PHB  H2    H  HCR6  0   0.267   0.5161  -2.1857  -0.0770
 PHB  H3    H  HCR6  0   0.273  -1.9356  -2.2294   0.0152
 PHB  H5    H  HCR6  0   0.281  -1.9940   2.0597   0.1696
 PHB  H6    H  HCR6  0   0.271   0.4398   2.1037   0.0818
 PHB  HO4   H  HOH1  0   0.480  -3.8558   0.7113   0.1853

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
 PHB  C1'  O1'   double    1.210  0.020  1.210
 PHB  C1'  O2'   single    1.329  0.020  1.329
 PHB  C1'  C1    single    1.475  0.020  1.475
 PHB  O2'  HO2'  single    0.850  0.020  0.980
 PHB  C1   C2    aromatic  1.396  0.020  1.396
 PHB  C1   C6    aromatic  1.395  0.020  1.395
 PHB  C2   C3    aromatic  1.379  0.020  1.379
 PHB  C2   H2    single    0.930  0.020  1.080
 PHB  C3   C4    aromatic  1.396  0.020  1.396
 PHB  C3   H3    single    0.930  0.020  1.080
 PHB  C4   C5    aromatic  1.395  0.020  1.395
 PHB  C4   O4    single    1.339  0.020  1.339
 PHB  C5   C6    aromatic  1.382  0.020  1.382
 PHB  C5   H5    single    0.930  0.020  1.080
 PHB  C6   H6    single    0.930  0.020  1.080
 PHB  O4   HO4   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
 PHB  C1    C1'  O2'  113.18  3.000
 PHB  C1    C1'  O1'  124.08  3.000
 PHB  O2'   C1'  O1'  122.74  3.000
 PHB  HO2'  O2'  C1'  109.66  3.000
 PHB  C6    C1   C2   118.69  3.000
 PHB  C6    C1   C1'  122.60  3.000
 PHB  C2    C1   C1'  118.71  3.000
 PHB  H2    C2   C3   119.09  3.000
 PHB  H2    C2   C1   119.84  3.000
 PHB  C3    C2   C1   121.07  3.000
 PHB  H3    C3   C4   119.78  3.000
 PHB  H3    C3   C2   120.43  3.000
 PHB  C4    C3   C2   119.79  3.000
 PHB  O4    C4   C5   122.63  3.000
 PHB  O4    C4   C3   117.71  3.000
 PHB  C5    C4   C3   119.67  3.000
 PHB  H5    C5   C6   119.77  3.000
 PHB  H5    C5   C4   120.19  3.000
 PHB  C6    C5   C4   120.04  3.000
 PHB  H6    C6   C5   118.45  3.000
 PHB  H6    C6   C1   120.81  3.000
 PHB  C5    C6   C1   120.74  3.000
 PHB  HO4   O4   C4   110.74  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
 PHB  CONST_01  C4    C3   C2   C1     0.00   0.0  0
 PHB  CONST_02  C4    C5   C6   C1     0.00   0.0  0
 PHB  CONST_03  C5    C6   C1   C2     0.00   0.0  0
 PHB  CONST_04  C5    C4   C3   C2     0.00   0.0  0
 PHB  CONST_05  C6    C1   C2   C3     0.00   0.0  0
 PHB  CONST_06  C6    C5   C4   C3     0.00   0.0  0
 PHB  CONST_07  C3    C2   C1   C1'  180.00   0.0  0
 PHB  CONST_08  C5    C6   C1   C1'  180.00   0.0  0
 PHB  CONST_09  O4    C4   C3   C2   180.00   0.0  0
 PHB  CONST_10  O4    C4   C5   C6   180.00   0.0  0
 PHB  CONST_11  H3    C3   C2   C1   180.00   0.0  0
 PHB  CONST_12  H5    C5   C6   C1   180.00   0.0  0
 PHB  CONST_13  H6    C6   C1   C2   180.00   0.0  0
 PHB  CONST_14  H2    C2   C3   C4   180.00   0.0  0
 PHB  CONST_15  HO2'  O2'  C1'  C1   180.00   0.0  0
 PHB  Var_01    C2    C1   C1'  O1'    0.70  30.0  2

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
 PHB  plan-1  C1'   0.020
 PHB  plan-1  C1    0.020
 PHB  plan-1  C2    0.020
 PHB  plan-1  C3    0.020
 PHB  plan-1  C4    0.020
 PHB  plan-1  C5    0.020
 PHB  plan-1  C6    0.020
 PHB  plan-1  O4    0.020
 PHB  plan-1  H2    0.020
 PHB  plan-1  H3    0.020
 PHB  plan-1  H5    0.020
 PHB  plan-1  H6    0.020
 PHB  plan-2  C1'   0.020
 PHB  plan-2  O1'   0.020
 PHB  plan-2  O2'   0.020
 PHB  plan-2  C1    0.020
 PHB  plan-2  HO2'  0.020

