# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 04:39:17 2020
#   Inital geometry file: a 45 line input string
#   Ligand name: 4-fluoro-2-methylphenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc(F)ccc1O
#
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
 MWM  MWM  '4-fluoro-2-methylphenol  '  ligand  16  9  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_MWM
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
 MWM  C1  C  CH3   0  -0.712   1.7546   1.9483   0.0684
 MWM  C2  C  CR6   0   0.022   0.7609   0.8257   0.0687
 MWM  C3  C  CR6   0   0.315   1.1929  -0.5065   0.0968
 MWM  C4  C  CR16  0  -0.362   0.2715  -1.5470   0.0971
 MWM  C5  C  CR16  0  -0.415  -1.0926  -1.2852   0.0698
 MWM  C6  C  CR6   0   0.510  -1.5070   0.0277   0.0426
 MWM  C7  C  CR16  0  -0.446  -0.6056   1.0760   0.0416
 MWM  F1  F  F     0  -0.325  -2.8262   0.3038   0.0155
 MWM  O1  O  OH1   0  -0.628   2.5268  -0.7203   0.1240
 MWM  H1  H  HCH3  0   0.247   2.4126   1.9016  -0.8009
 MWM  H2  H  HCH3  0   0.247   1.2507   2.9132   0.0520
 MWM  H3  H  HCH3  0   0.247   2.3917   1.9208   0.9538
 MWM  H4  H  HCR6  0   0.277   0.6135  -2.5756   0.1189
 MWM  H5  H  HCR6  0   0.279  -1.8093  -2.0956   0.0701
 MWM  H6  H  HCR6  0   0.270  -0.9677   2.0968   0.0200
 MWM  H7  H  HOH1  0   0.474   2.7140  -1.6649   0.1540

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
 MWM  F1  C6  single    1.348  0.020  1.348
 MWM  C5  C6  aromatic  1.377  0.020  1.377
 MWM  C5  C4  aromatic  1.389  0.020  1.389
 MWM  C6  C7  aromatic  1.383  0.020  1.383
 MWM  C4  C3  aromatic  1.390  0.020  1.390
 MWM  C7  C2  aromatic  1.389  0.020  1.389
 MWM  C3  C2  aromatic  1.401  0.020  1.401
 MWM  C3  O1  single    1.351  0.020  1.351
 MWM  C2  C1  single    1.499  0.020  1.499
 MWM  C1  H1  single    0.970  0.020  1.090
 MWM  C1  H2  single    0.970  0.020  1.090
 MWM  C1  H3  single    0.970  0.020  1.090
 MWM  C4  H4  single    0.930  0.020  1.080
 MWM  C5  H5  single    0.930  0.020  1.080
 MWM  C7  H6  single    0.930  0.020  1.080
 MWM  O1  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
 MWM  H3  C1  H2  107.75  3.000
 MWM  H3  C1  H1  107.05  3.000
 MWM  H2  C1  H1  107.76  3.000
 MWM  H3  C1  C2  111.59  3.000
 MWM  H2  C1  C2  110.91  3.000
 MWM  H1  C1  C2  111.58  3.000
 MWM  C7  C2  C3  118.36  3.000
 MWM  C3  C2  C1  120.51  3.000
 MWM  C7  C2  C1  121.13  3.000
 MWM  O1  C3  C4  122.41  3.000
 MWM  O1  C3  C2  117.09  3.000
 MWM  C4  C3  C2  120.50  3.000
 MWM  H4  C4  C5  119.27  3.000
 MWM  H4  C4  C3  120.07  3.000
 MWM  C5  C4  C3  120.66  3.000
 MWM  H5  C5  C6  120.99  3.000
 MWM  H5  C5  C4  120.62  3.000
 MWM  C6  C5  C4  118.39  3.000
 MWM  F1  C6  C7  118.86  3.000
 MWM  C7  C6  C5  121.79  3.000
 MWM  F1  C6  C5  119.35  3.000
 MWM  H6  C7  C6  119.77  3.000
 MWM  H6  C7  C2  119.93  3.000
 MWM  C6  C7  C2  120.30  3.000
 MWM  H7  O1  C3  110.34  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
 MWM  CONST_01  C5  C6  C7  C2    0.00   0.0  0
 MWM  CONST_02  C5  C4  C3  C2    0.00   0.0  0
 MWM  CONST_03  C6  C5  C4  C3    0.00   0.0  0
 MWM  CONST_04  C6  C7  C2  C3    0.00   0.0  0
 MWM  CONST_05  C7  C6  C5  C4    0.00   0.0  0
 MWM  CONST_06  C7  C2  C3  C4    0.00   0.0  0
 MWM  CONST_07  C6  C7  C2  C1  180.00   0.0  0
 MWM  CONST_08  C4  C3  C2  C1  180.00   0.0  0
 MWM  CONST_09  F1  C6  C7  C2  180.00   0.0  0
 MWM  CONST_10  F1  C6  C5  C4  180.00   0.0  0
 MWM  CONST_11  O1  C3  C4  C5  180.00   0.0  0
 MWM  CONST_12  O1  C3  C2  C7  180.00   0.0  0
 MWM  CONST_13  H4  C4  C3  C2  180.00   0.0  0
 MWM  CONST_14  H5  C5  C4  C3  180.00   0.0  0
 MWM  CONST_15  H6  C7  C2  C3  180.00   0.0  0
 MWM  Var_01    H1  C1  C2  C3   60.26  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
 MWM  plan-1  C1  0.020
 MWM  plan-1  C2  0.020
 MWM  plan-1  C3  0.020
 MWM  plan-1  C4  0.020
 MWM  plan-1  C5  0.020
 MWM  plan-1  C6  0.020
 MWM  plan-1  C7  0.020
 MWM  plan-1  F1  0.020
 MWM  plan-1  O1  0.020
 MWM  plan-1  H4  0.020
 MWM  plan-1  H5  0.020
 MWM  plan-1  H6  0.020

