# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 11:50:02 2020
#   Inital geometry file: a 54 line input string
#   Ligand name: 2-hydroxy-5-methylbenzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(O)c(c1)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
 54G  54G  '2-hydroxy-5-methylbenzoic acid'  ligand  19  11  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_54G
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
 54G  C2  C  CR16  0  -0.271   2.2299   0.9208   0.0139
 54G  C7  C  CR16  0  -0.254   0.7684  -0.9551   0.0232
 54G  C6  C  C     0   0.524  -1.7153  -0.6293   0.0936
 54G  C5  C  CR6   0  -0.160  -0.3453  -0.1040   0.0632
 54G  C4  C  CR6   0   0.316  -0.1498   1.2881   0.0760
 54G  C3  C  CR16  0  -0.310   1.1558   1.7835   0.0522
 54G  O1  O  OH1   0  -0.553  -1.7988  -1.9457   0.0813
 54G  O2  O  O     0  -0.466  -2.7053   0.0847   0.1284
 54G  O   O  OH1   0  -0.698  -1.1487   2.1719   0.1149
 54G  C1  C  CR6   0   0.126   2.0607  -0.4695  -0.0050
 54G  C   C  CH3   0  -0.730   3.2456  -1.3879  -0.0774
 54G  H1  H  HCR6  0   0.250   3.2320   1.3333   0.0028
 54G  H2  H  HCR6  0   0.276   0.6129  -2.0262   0.0152
 54G  H3  H  HCR6  0   0.274   1.3109   2.8549   0.0670
 54G  H4  H  HOH1  0   0.507  -2.7284  -2.2198   0.1026
 54G  H5  H  HOH1  0   0.455  -1.9941   1.6781   0.1281
 54G  H6  H  HCH3  0   0.230   3.6502  -1.4337  -1.0906
 54G  H7  H  HCH3  0   0.238   4.0530  -1.0486   0.5723
 54G  H8  H  HCH3  0   0.248   2.9836  -2.4031   0.2177

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
 54G  C   C1  single    1.501  0.020  1.501
 54G  C1  C7  aromatic  1.381  0.020  1.381
 54G  C1  C2  aromatic  1.401  0.020  1.401
 54G  C7  C5  aromatic  1.402  0.020  1.402
 54G  C2  C3  aromatic  1.378  0.020  1.378
 54G  O2  C6  double    1.221  0.020  1.221
 54G  C5  C6  single    1.468  0.020  1.468
 54G  C5  C4  aromatic  1.406  0.020  1.406
 54G  C6  O1  single    1.319  0.020  1.319
 54G  C3  C4  aromatic  1.397  0.020  1.397
 54G  C4  O   single    1.334  0.020  1.334
 54G  C2  H1  single    0.930  0.020  1.080
 54G  C7  H2  single    0.930  0.020  1.080
 54G  C3  H3  single    0.930  0.020  1.080
 54G  O1  H4  single    0.850  0.020  0.980
 54G  O   H5  single    0.850  0.020  0.980
 54G  C   H6  single    0.970  0.020  1.090
 54G  C   H7  single    0.970  0.020  1.090
 54G  C   H8  single    0.970  0.020  1.090

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
 54G  H1  C2  C1  119.30  3.000
 54G  H1  C2  C3  118.86  3.000
 54G  C1  C2  C3  121.84  3.000
 54G  H2  C7  C1  118.84  3.000
 54G  H2  C7  C5  119.13  3.000
 54G  C1  C7  C5  122.03  3.000
 54G  O2  C6  O1  122.18  3.000
 54G  O1  C6  C5  114.59  3.000
 54G  O2  C6  C5  123.23  3.000
 54G  C4  C5  C6  118.95  3.000
 54G  C4  C5  C7  119.40  3.000
 54G  C6  C5  C7  121.65  3.000
 54G  O   C4  C3  117.73  3.000
 54G  O   C4  C5  123.51  3.000
 54G  C3  C4  C5  118.75  3.000
 54G  H3  C3  C4  118.99  3.000
 54G  H3  C3  C2  120.54  3.000
 54G  C4  C3  C2  120.47  3.000
 54G  H4  O1  C6  110.03  3.000
 54G  H5  O   C4  108.22  3.000
 54G  C   C1  C7  121.65  3.000
 54G  C7  C1  C2  117.51  3.000
 54G  C   C1  C2  120.84  3.000
 54G  H8  C   H7  107.86  3.000
 54G  H8  C   H6  107.54  3.000
 54G  H7  C   H6  106.96  3.000
 54G  H8  C   C1  111.55  3.000
 54G  H7  C   C1  111.43  3.000
 54G  H6  C   C1  111.28  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
 54G  CONST_01  C5  C7  C1  C2     0.00   0.0  0
 54G  CONST_02  C5  C4  C3  C2     0.00   0.0  0
 54G  CONST_03  C3  C2  C1  C7     0.00   0.0  0
 54G  CONST_04  C3  C4  C5  C7     0.00   0.0  0
 54G  CONST_05  C1  C7  C5  C4     0.00   0.0  0
 54G  CONST_06  C1  C2  C3  C4     0.00   0.0  0
 54G  CONST_07  O   C4  C3  C2   180.00   0.0  0
 54G  CONST_08  O   C4  C5  C7   180.00   0.0  0
 54G  CONST_09  C1  C7  C5  C6   180.00   0.0  0
 54G  CONST_10  C3  C4  C5  C6   180.00   0.0  0
 54G  CONST_11  C   C1  C7  C5   180.00   0.0  0
 54G  CONST_12  C   C1  C2  C3   180.00   0.0  0
 54G  CONST_13  H2  C7  C1  C2   180.00   0.0  0
 54G  CONST_14  H1  C2  C1  C7   180.00   0.0  0
 54G  CONST_15  H3  C3  C4  C5   180.00   0.0  0
 54G  CONST_16  H4  O1  C6  C5   180.00   0.0  0
 54G  Var_01    O2  C6  C5  C7  -179.99  30.0  2
 54G  Var_02    H6  C   C1  C2   -77.25  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
 54G  plan-1  C2  0.020
 54G  plan-1  C7  0.020
 54G  plan-1  C6  0.020
 54G  plan-1  C5  0.020
 54G  plan-1  C4  0.020
 54G  plan-1  C3  0.020
 54G  plan-1  O   0.020
 54G  plan-1  C1  0.020
 54G  plan-1  C   0.020
 54G  plan-1  H1  0.020
 54G  plan-1  H2  0.020
 54G  plan-1  H3  0.020
 54G  plan-2  C6  0.020
 54G  plan-2  C5  0.020
 54G  plan-2  O1  0.020
 54G  plan-2  O2  0.020
 54G  plan-2  H4  0.020

