# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 19:34:15 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  15  10  .  2020-10-20  2022-03-23
;
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   0.370   2.1600   0.0141  -0.0157
 PHB  O1'  O  O      0  -0.517   2.7450  -1.0821  -0.1194
 PHB  O2'  O  OC    -1  -0.767   2.6959   1.1387   0.0463
 PHB  C1   C  CR6    0  -0.148   0.6412  -0.0201   0.0056
 PHB  C2   C  CR16   0  -0.275  -0.0501  -1.2295   0.0038
 PHB  C3   C  CR16   0  -0.253  -1.4353  -1.2718   0.0414
 PHB  C4   C  CR6    0   0.315  -2.1640  -0.0867   0.0561
 PHB  C5   C  CR16   0  -0.312  -1.4911   1.1325   0.0428
 PHB  C6   C  CR16   0  -0.227  -0.1048   1.1560   0.0300
 PHB  O4   O  OH1    0  -0.678  -3.5203  -0.1578   0.0410
 PHB  H2   H  HCR6   0   0.246   0.5079  -2.1567  -0.0186
 PHB  H3   H  HCR6   0   0.263  -1.9578  -2.2208   0.0586
 PHB  H5   H  HCR6   0   0.266  -2.0512   2.0609   0.0419
 PHB  H6   H  HCR6   0   0.252   0.4099   2.1080   0.0295
 PHB  HO4  H  HOH1   0   0.468  -3.8963   0.5679   0.5507

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'  deloc     1.247  0.020  1.247
 PHB  C1'  O2'  deloc     1.247  0.020  1.247
 PHB  C1'  C1   single    1.519  0.020  1.519
 PHB  C1   C2   aromatic  1.393  0.020  1.393
 PHB  C1   C6   aromatic  1.393  0.020  1.393
 PHB  C2   C3   aromatic  1.386  0.020  1.386
 PHB  C2   H2   single    0.930  0.020  1.080
 PHB  C3   C4   aromatic  1.391  0.020  1.391
 PHB  C3   H3   single    0.930  0.020  1.080
 PHB  C4   C5   aromatic  1.393  0.020  1.393
 PHB  C4   O4   single    1.358  0.020  1.358
 PHB  C5   C6   aromatic  1.387  0.020  1.387
 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'  116.69  3.000
 PHB  C1   C1'  O1'  116.77  3.000
 PHB  O2'  C1'  O1'  126.53  3.000
 PHB  C6   C1   C2   117.86  3.000
 PHB  C6   C1   C1'  121.11  3.000
 PHB  C2   C1   C1'  121.03  3.000
 PHB  H2   C2   C3   119.31  3.000
 PHB  H2   C2   C1   119.21  3.000
 PHB  C3   C2   C1   121.48  3.000
 PHB  H3   C3   C4   119.57  3.000
 PHB  H3   C3   C2   120.60  3.000
 PHB  C4   C3   C2   119.84  3.000
 PHB  O4   C4   C5   121.89  3.000
 PHB  O4   C4   C3   118.57  3.000
 PHB  C5   C4   C3   119.51  3.000
 PHB  H5   C5   C6   120.13  3.000
 PHB  H5   C5   C4   120.00  3.000
 PHB  C6   C5   C4   119.87  3.000
 PHB  H6   C6   C5   119.37  3.000
 PHB  H6   C6   C1   119.21  3.000
 PHB  C5   C6   C1   121.42  3.000
 PHB  HO4  O4   C4   110.15  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  Var_01    C2  C1  C1'  O1'    4.36  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

