# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 10 01:41:01 2022
#   Inital geometry file: a 54 line input string
#   Ligand name: 4-(hydroxymethyl)benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCc1ccc(cc1)C(O)=O
#
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
 E5X  E5X  '4-(hydroxymethyl)benzoic acid'  ligand  18  11  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_E5X
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
 E5X  CAD  C  CR6    0   0.040  3.0709  60.2669   7.4191
 E5X  CAE  C  CR6    0  -0.108  2.0506  57.9990   8.7530
 E5X  CAF  C  CR16   0  -0.285  2.9970  59.0348   6.7750
 E5X  CAG  C  CR16   0  -0.283  2.6177  60.3514   8.7331
 E5X  CAH  C  CR16   0  -0.277  2.4888  57.9232   7.4337
 E5X  CAI  C  CR16   0  -0.277  2.1237  59.2353   9.3907
 E5X  CAJ  C  CH2    0  -0.190  3.6674  61.4788   6.7586
 E5X  CAK  C  C      0   0.389  1.5101  56.7697   9.4769
 E5X  OAA  O  OH1    0  -0.663  3.5101  61.4013   5.3635
 E5X  OAB  O  OC    -1  -0.589  1.2148  56.9163  10.6790
 E5X  OAC  O  O      0  -0.589  1.4127  55.7256   8.8031
 E5X  H1   H  HCR6   0   0.240  3.3357  58.9337   5.7519
 E5X  H2   H  HCR6   0   0.239  2.6516  61.3041   9.2506
 E5X  H3   H  HCR6   0   0.236  2.4370  56.9760   6.9125
 E5X  H4   H  HCR6   0   0.236  1.7827  59.3277  10.4135
 E5X  H5   H  HCH2   0   0.216  4.7293  61.5370   7.0353
 E5X  H6   H  HCH2   0   0.208  3.1949  62.3794   7.1729
 E5X  H7   H  HOH1   0   0.456  4.0394  62.0971   4.9638

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
 E5X  OAA  CAJ  single    1.406  0.020  1.406
 E5X  CAJ  CAD  single    1.504  0.020  1.504
 E5X  CAF  CAH  aromatic  1.388  0.020  1.388
 E5X  CAF  CAD  aromatic  1.392  0.020  1.392
 E5X  CAH  CAE  aromatic  1.392  0.020  1.392
 E5X  CAD  CAG  aromatic  1.392  0.020  1.392
 E5X  OAC  CAK  deloc     1.246  0.020  1.246
 E5X  CAE  CAK  single    1.526  0.020  1.526
 E5X  CAE  CAI  aromatic  1.393  0.020  1.393
 E5X  CAG  CAI  aromatic  1.386  0.020  1.386
 E5X  CAK  OAB  deloc     1.246  0.020  1.246
 E5X  CAF  H1   single    0.930  0.020  1.080
 E5X  CAG  H2   single    0.930  0.020  1.080
 E5X  CAH  H3   single    0.930  0.020  1.080
 E5X  CAI  H4   single    0.930  0.020  1.080
 E5X  CAJ  H5   single    0.970  0.020  1.090
 E5X  CAJ  H6   single    0.970  0.020  1.090
 E5X  OAA  H7   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
 E5X  CAJ  CAD  CAG  119.65  3.000
 E5X  CAG  CAD  CAF  118.23  3.000
 E5X  CAJ  CAD  CAF  122.08  3.000
 E5X  CAK  CAE  CAI  121.10  3.000
 E5X  CAI  CAE  CAH  117.75  3.000
 E5X  CAK  CAE  CAH  121.15  3.000
 E5X  H1   CAF  CAH  119.22  3.000
 E5X  H1   CAF  CAD  120.23  3.000
 E5X  CAH  CAF  CAD  120.56  3.000
 E5X  H2   CAG  CAI  119.47  3.000
 E5X  H2   CAG  CAD  119.55  3.000
 E5X  CAI  CAG  CAD  120.98  3.000
 E5X  H3   CAH  CAF  119.32  3.000
 E5X  H3   CAH  CAE  119.27  3.000
 E5X  CAF  CAH  CAE  121.41  3.000
 E5X  H4   CAI  CAG  119.46  3.000
 E5X  H4   CAI  CAE  119.47  3.000
 E5X  CAG  CAI  CAE  121.07  3.000
 E5X  H6   CAJ  H5   106.10  3.000
 E5X  H6   CAJ  OAA  111.80  3.000
 E5X  H5   CAJ  OAA  111.15  3.000
 E5X  H6   CAJ  CAD  108.94  3.000
 E5X  H5   CAJ  CAD  108.39  3.000
 E5X  OAA  CAJ  CAD  110.31  3.000
 E5X  OAC  CAK  OAB  126.97  3.000
 E5X  OAB  CAK  CAE  116.54  3.000
 E5X  OAC  CAK  CAE  116.49  3.000
 E5X  H7   OAA  CAJ  108.12  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
 E5X  CONST_01  CAE  CAH  CAF  CAD    0.00   0.0  0
 E5X  CONST_02  CAE  CAI  CAG  CAD    0.00   0.0  0
 E5X  CONST_03  CAI  CAE  CAH  CAF    0.00   0.0  0
 E5X  CONST_04  CAI  CAG  CAD  CAF    0.00   0.0  0
 E5X  CONST_05  CAH  CAF  CAD  CAG    0.00   0.0  0
 E5X  CONST_06  CAH  CAE  CAI  CAG    0.00   0.0  0
 E5X  CONST_07  CAK  CAE  CAH  CAF  180.00   0.0  0
 E5X  CONST_08  CAK  CAE  CAI  CAG  180.00   0.0  0
 E5X  CONST_09  CAJ  CAD  CAF  CAH  180.00   0.0  0
 E5X  CONST_10  CAJ  CAD  CAG  CAI  180.00   0.0  0
 E5X  CONST_11  H3   CAH  CAF  CAD  180.00   0.0  0
 E5X  CONST_12  H4   CAI  CAG  CAD  180.00   0.0  0
 E5X  CONST_13  H1   CAF  CAH  CAE  180.00   0.0  0
 E5X  CONST_14  H2   CAG  CAI  CAE  180.00   0.0  0
 E5X  Var_01    OAA  CAJ  CAD  CAF   28.55  30.0  3
 E5X  Var_02    OAC  CAK  CAE  CAH   -3.97  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
 E5X  plan-1  CAD  0.020
 E5X  plan-1  CAE  0.020
 E5X  plan-1  CAF  0.020
 E5X  plan-1  CAG  0.020
 E5X  plan-1  CAH  0.020
 E5X  plan-1  CAI  0.020
 E5X  plan-1  CAJ  0.020
 E5X  plan-1  CAK  0.020
 E5X  plan-1  H1   0.020
 E5X  plan-1  H2   0.020
 E5X  plan-1  H3   0.020
 E5X  plan-1  H4   0.020
 E5X  plan-2  CAE  0.020
 E5X  plan-2  CAK  0.020
 E5X  plan-2  OAB  0.020
 E5X  plan-2  OAC  0.020

