# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May 22 02:38:13 2020
#   Inital geometry file: a 54 line input string
#   Ligand name: 3-hydroxy-2-methylbenzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1c(O)cccc1C(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
 PF0  PF0  '3-hydroxy-2-methylbenzoic acid'  ligand  19  11  .  2021-08-20  2021-08-20  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_PF0
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
 PF0  C1   C  CR16  0  -0.370  -2.0633  -1.1037   0.0916
 PF0  C2   C  CR16  0  -0.246  -1.0593  -2.0538   0.0179
 PF0  C3   C  CR16  0  -0.282   0.2643  -1.6571  -0.0236
 PF0  C4   C  CR6   0  -0.078   0.5840  -0.2981  -0.0028
 PF0  C5   C  CR6   0  -0.002  -0.4112   0.6848   0.0865
 PF0  C6   C  CR6   0   0.344  -1.7440   0.2497   0.1281
 PF0  C7   C  CH3   0  -0.712  -0.1213   2.1579   0.1663
 PF0  C8   C  C     0   0.489   2.0135   0.0868  -0.1543
 PF0  O1   O  OH1   0  -0.591   2.8377  -0.7946   0.4002
 PF0  O2   O  OH1   0  -0.628  -2.7051   1.1932   0.1976
 PF0  O3   O  O     0  -0.433   2.4029   1.0705  -0.7349
 PF0  H36  H  HCR6  0   0.276  -3.1020  -1.4144   0.1230
 PF0  H37  H  HCR6  0   0.265  -1.3129  -3.1050  -0.0101
 PF0  H38  H  HCR6  0   0.264   1.0421  -2.4039  -0.0926
 PF0  H32  H  HCH3  0   0.250   0.0008   2.5944  -0.8263
 PF0  H33  H  HCH3  0   0.248  -0.9321   2.6899   0.6575
 PF0  H34  H  HCH3  0   0.244   0.7889   2.3658   0.7230
 PF0  H31  H  HOH1  0   0.486   3.7558  -0.5388   0.2249
 PF0  H23  H  HOH1  0   0.477  -3.5746   0.7809   0.2461

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
 PF0  C1  C2   aromatic  1.384  0.020  1.384
 PF0  C1  C6   aromatic  1.391  0.020  1.391
 PF0  C1  H36  single    0.930  0.020  1.080
 PF0  C2  C3   aromatic  1.382  0.020  1.382
 PF0  C2  H37  single    0.930  0.020  1.080
 PF0  C3  C4   aromatic  1.396  0.020  1.396
 PF0  C3  H38  single    0.930  0.020  1.080
 PF0  C4  C5   aromatic  1.402  0.020  1.402
 PF0  C4  C8   single    1.488  0.020  1.488
 PF0  C5  C6   aromatic  1.403  0.020  1.403
 PF0  C5  C7   single    1.504  0.020  1.504
 PF0  C6  O2   single    1.349  0.020  1.349
 PF0  C7  H32  single    0.970  0.020  1.090
 PF0  C7  H33  single    0.970  0.020  1.090
 PF0  C7  H34  single    0.970  0.020  1.090
 PF0  C8  O1   single    1.328  0.020  1.328
 PF0  C8  O3   double    1.207  0.020  1.207
 PF0  O1  H31  single    0.850  0.020  0.980
 PF0  O2  H23  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
 PF0  H36  C1  C6   119.85  3.000
 PF0  H36  C1  C2   119.97  3.000
 PF0  C6   C1  C2   120.18  3.000
 PF0  H37  C2  C3   120.17  3.000
 PF0  H37  C2  C1   119.89  3.000
 PF0  C3   C2  C1   119.94  3.000
 PF0  H38  C3  C4   120.59  3.000
 PF0  H38  C3  C2   119.53  3.000
 PF0  C4   C3  C2   119.87  3.000
 PF0  C8   C4  C5   120.48  3.000
 PF0  C8   C4  C3   118.04  3.000
 PF0  C5   C4  C3   121.40  3.000
 PF0  C7   C5  C6   119.05  3.000
 PF0  C7   C5  C4   123.61  3.000
 PF0  C6   C5  C4   117.33  3.000
 PF0  O2   C6  C5   117.49  3.000
 PF0  O2   C6  C1   121.23  3.000
 PF0  C5   C6  C1   121.28  3.000
 PF0  H34  C7  H33  107.43  3.000
 PF0  H34  C7  H32  107.20  3.000
 PF0  H33  C7  H32  107.38  3.000
 PF0  H34  C7  C5   112.09  3.000
 PF0  H33  C7  C5   111.08  3.000
 PF0  H32  C7  C5   111.43  3.000
 PF0  O3   C8  O1   122.79  3.000
 PF0  O3   C8  C4   124.73  3.000
 PF0  O1   C8  C4   112.46  3.000
 PF0  H31  O1  C8   109.71  3.000
 PF0  H23  O2  C6   110.27  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
 PF0  CONST_01  C4   C3  C2  C1    0.00   0.0  0
 PF0  CONST_02  C4   C5  C6  C1    0.00   0.0  0
 PF0  CONST_03  C5   C6  C1  C2    0.00   0.0  0
 PF0  CONST_04  C5   C4  C3  C2    0.00   0.0  0
 PF0  CONST_05  C6   C1  C2  C3    0.00   0.0  0
 PF0  CONST_06  C6   C5  C4  C3    0.00   0.0  0
 PF0  CONST_07  C7   C5  C6  C1  180.00   0.0  0
 PF0  CONST_08  O2   C6  C1  C2  180.00   0.0  0
 PF0  CONST_09  C8   C4  C3  C2  180.00   0.0  0
 PF0  CONST_10  C7   C5  C4  C3  180.00   0.0  0
 PF0  CONST_11  O2   C6  C5  C4  180.00   0.0  0
 PF0  CONST_12  C8   C4  C5  C6  180.00   0.0  0
 PF0  CONST_13  H38  C3  C2  C1  180.00   0.0  0
 PF0  CONST_14  H36  C1  C2  C3  180.00   0.0  0
 PF0  CONST_15  H37  C2  C3  C4  180.00   0.0  0
 PF0  CONST_16  H31  O1  C8  C4  180.00   0.0  0
 PF0  Var_01    O1   C8  C4  C3  -33.87  30.0  2
 PF0  Var_02    H32  C7  C5  C4   85.63  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
 PF0  plan-1  C1   0.020
 PF0  plan-1  C2   0.020
 PF0  plan-1  C3   0.020
 PF0  plan-1  C4   0.020
 PF0  plan-1  C5   0.020
 PF0  plan-1  C6   0.020
 PF0  plan-1  C7   0.020
 PF0  plan-1  C8   0.020
 PF0  plan-1  O2   0.020
 PF0  plan-1  H36  0.020
 PF0  plan-1  H37  0.020
 PF0  plan-1  H38  0.020
 PF0  plan-2  C4   0.020
 PF0  plan-2  C8   0.020
 PF0  plan-2  O1   0.020
 PF0  plan-2  O3   0.020
 PF0  plan-2  H31  0.020

