# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 15:55:24 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  18  11  .  2021-08-19  2021-08-19  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

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  -0.394  -2.0939  -1.1111   0.0674
 PF0  C2   C  CR16   0  -0.250  -1.0859  -2.0612   0.0051
 PF0  C3   C  CR16   0  -0.315   0.2386  -1.6621  -0.0194
 PF0  C4   C  CR6    0  -0.079   0.5776  -0.3072  -0.0127
 PF0  C5   C  CR6    0  -0.030  -0.4256   0.6654   0.0686
 PF0  C6   C  CR6    0   0.330  -1.7615   0.2381   0.1069
 PF0  C7   C  CH3    0  -0.705  -0.1435   2.1414   0.1480
 PF0  C8   C  C      0   0.354   2.0569   0.0417  -0.1336
 PF0  O1   O  OC    -1  -0.599   2.8424  -0.6523   0.5397
 PF0  O2   O  OH1    0  -0.635  -2.7170   1.1952   0.1740
 PF0  O3   O  O      0  -0.595   2.3569   0.9601  -0.9199
 PF0  H36  H  HCR6   0   0.260  -3.1347  -1.4164   0.0898
 PF0  H37  H  HCR6   0   0.247  -1.3407  -3.1133  -0.0210
 PF0  H38  H  HCR6   0   0.238   1.0231  -2.4058  -0.0582
 PF0  H32  H  HCH3   0   0.234  -0.2666   2.6281  -0.8220
 PF0  H33  H  HCH3   0   0.228  -0.8263   2.6335   0.8399
 PF0  H34  H  HCH3   0   0.240   0.8690   2.3428   0.4813
 PF0  H23  H  HOH1   0   0.471  -3.5891   0.7882   0.2135

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  1.387  0.020  1.387
 PF0  C1  C6   aromatic  1.390  0.020  1.390
 PF0  C1  H36  single    0.930  0.020  1.080
 PF0  C2  C3   aromatic  1.383  0.020  1.383
 PF0  C2  H37  single    0.930  0.020  1.080
 PF0  C3  C4   aromatic  1.397  0.020  1.397
 PF0  C3  H38  single    0.930  0.020  1.080
 PF0  C4  C5   aromatic  1.400  0.020  1.400
 PF0  C4  C8   single    1.525  0.020  1.525
 PF0  C5  C6   aromatic  1.403  0.020  1.403
 PF0  C5  C7   single    1.505  0.020  1.505
 PF0  C6  O2   single    1.354  0.020  1.354
 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   deloc     1.246  0.020  1.246
 PF0  C8  O3   deloc     1.246  0.020  1.246
 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   120.13  3.000
 PF0  H36  C1  C2   120.37  3.000
 PF0  C6   C1  C2   119.51  3.000
 PF0  H37  C2  C3   120.35  3.000
 PF0  H37  C2  C1   119.72  3.000
 PF0  C3   C2  C1   119.93  3.000
 PF0  H38  C3  C4   119.41  3.000
 PF0  H38  C3  C2   119.78  3.000
 PF0  C4   C3  C2   120.81  3.000
 PF0  C8   C4  C5   122.76  3.000
 PF0  C8   C4  C3   117.20  3.000
 PF0  C5   C4  C3   120.03  3.000
 PF0  C7   C5  C6   118.41  3.000
 PF0  C7   C5  C4   123.39  3.000
 PF0  C6   C5  C4   118.19  3.000
 PF0  O2   C6  C5   117.26  3.000
 PF0  O2   C6  C1   121.25  3.000
 PF0  C5   C6  C1   121.50  3.000
 PF0  H34  C7  H33  107.81  3.000
 PF0  H34  C7  H32  107.18  3.000
 PF0  H33  C7  H32  106.98  3.000
 PF0  H34  C7  C5   111.92  3.000
 PF0  H33  C7  C5   111.04  3.000
 PF0  H32  C7  C5   111.66  3.000
 PF0  O3   C8  O1   126.87  3.000
 PF0  O3   C8  C4   116.90  3.000
 PF0  O1   C8  C4   116.20  3.000
 PF0  H23  O2  C6   110.02  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  Var_01    O1   C8  C4  C3  -42.70  30.0  2
 PF0  Var_02    H32  C7  C5  C4  100.07  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

