# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 04:30:22 2020
#   Inital geometry file: a 45 line input string
#   Ligand name: 4-bromo-2-methylphenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc(Br)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
 MWJ  MWJ  '4-bromo-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 PERFECT
;

data_comp_MWJ
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
 MWJ  C4   C   CR16  0  -0.328   1.4609   1.6805  -0.0170
 MWJ  C1   C   CH3   0  -0.770   2.7966  -1.8787  -0.0725
 MWJ  C7   C   CR16  0  -0.267   0.4785  -0.9046  -0.0429
 MWJ  C2   C   CR6   0  -0.003   1.8553  -0.7092  -0.0504
 MWJ  C6   C   CR6   0  -0.121  -0.3919   0.1744  -0.0230
 MWJ  C3   C   CR6   0   0.319   2.3417   0.6038  -0.0371
 MWJ  C5   C   CR16  0  -0.237   0.0914   1.4727  -0.0096
 MWJ  BR1  BR  BR    0  -0.064  -2.2582  -0.1321  -0.0136
 MWJ  O1   O   OH1   0  -0.623   3.6584   0.8901  -0.0431
 MWJ  H1   H   HCR6  0   0.273   1.8522   2.6902  -0.0073
 MWJ  H2   H   HCH3  0   0.257   3.4480  -1.8972   0.8045
 MWJ  H3   H   HCH3  0   0.270   2.2471  -2.8178  -0.0807
 MWJ  H4   H   HCH3  0   0.257   3.4349  -1.8740  -0.9594
 MWJ  H5   H   HCR6  0   0.274   0.0972  -1.9182  -0.0530
 MWJ  H6   H   HCR6  0   0.278  -0.5774   2.3225   0.0061
 MWJ  H7   H   HOH1  0   0.482   4.1952   0.0903  -0.0560

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
 MWJ  C1  C2   single    1.501  0.020  1.501
 MWJ  O1  C3   single    1.347  0.020  1.347
 MWJ  C2  C3   aromatic  1.400  0.020  1.400
 MWJ  C2  C7   aromatic  1.391  0.020  1.391
 MWJ  C3  C4   aromatic  1.391  0.020  1.391
 MWJ  C7  C6   aromatic  1.386  0.020  1.386
 MWJ  C4  C5   aromatic  1.385  0.020  1.385
 MWJ  C6  C5   aromatic  1.385  0.020  1.385
 MWJ  C6  BR1  single    1.891  0.020  1.891
 MWJ  C4  H1   single    0.930  0.020  1.080
 MWJ  C1  H2   single    0.970  0.020  1.090
 MWJ  C1  H3   single    0.970  0.020  1.090
 MWJ  C1  H4   single    0.970  0.020  1.090
 MWJ  C7  H5   single    0.930  0.020  1.080
 MWJ  C5  H6   single    0.930  0.020  1.080
 MWJ  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
 MWJ  H1   C4  C5  119.81  3.000
 MWJ  H1   C4  C3  119.53  3.000
 MWJ  C5   C4  C3  120.66  3.000
 MWJ  H4   C1  H3  107.01  3.000
 MWJ  H4   C1  H2  107.66  3.000
 MWJ  H3   C1  H2  107.00  3.000
 MWJ  H4   C1  C2  112.01  3.000
 MWJ  H3   C1  C2  110.84  3.000
 MWJ  H2   C1  C2  112.04  3.000
 MWJ  H5   C7  C6  120.50  3.000
 MWJ  H5   C7  C2  118.69  3.000
 MWJ  C6   C7  C2  120.81  3.000
 MWJ  C3   C2  C7  118.41  3.000
 MWJ  C7   C2  C1  120.75  3.000
 MWJ  C3   C2  C1  120.84  3.000
 MWJ  BR1  C6  C5  119.74  3.000
 MWJ  BR1  C6  C7  119.56  3.000
 MWJ  C5   C6  C7  120.70  3.000
 MWJ  O1   C3  C2  122.59  3.000
 MWJ  C2   C3  C4  120.39  3.000
 MWJ  O1   C3  C4  117.02  3.000
 MWJ  H6   C5  C6  121.39  3.000
 MWJ  H6   C5  C4  119.58  3.000
 MWJ  C6   C5  C4  119.04  3.000
 MWJ  H7   O1  C3  111.61  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
 MWJ  CONST_01  C7   C2  C3  C4     0.00   0.0  0
 MWJ  CONST_02  C7   C6  C5  C4     0.00   0.0  0
 MWJ  CONST_03  C5   C4  C3  C2     0.00   0.0  0
 MWJ  CONST_04  C5   C6  C7  C2     0.00   0.0  0
 MWJ  CONST_05  C3   C2  C7  C6     0.00   0.0  0
 MWJ  CONST_06  C3   C4  C5  C6     0.00   0.0  0
 MWJ  CONST_07  C1   C2  C3  C4   180.00   0.0  0
 MWJ  CONST_08  BR1  C6  C5  C4   180.00   0.0  0
 MWJ  CONST_09  C6   C7  C2  C1   180.00   0.0  0
 MWJ  CONST_10  O1   C3  C2  C7   180.00   0.0  0
 MWJ  CONST_11  BR1  C6  C7  C2   180.00   0.0  0
 MWJ  CONST_12  O1   C3  C4  C5   180.00   0.0  0
 MWJ  CONST_13  H6   C5  C6  C7   180.00   0.0  0
 MWJ  CONST_14  H1   C4  C3  C2   180.00   0.0  0
 MWJ  CONST_15  H5   C7  C2  C3   180.00   0.0  0
 MWJ  Var_01    H2   C1  C2  C7  -119.45  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
 MWJ  plan-1  C4   0.020
 MWJ  plan-1  C1   0.020
 MWJ  plan-1  C7   0.020
 MWJ  plan-1  C2   0.020
 MWJ  plan-1  C6   0.020
 MWJ  plan-1  C3   0.020
 MWJ  plan-1  C5   0.020
 MWJ  plan-1  BR1  0.020
 MWJ  plan-1  O1   0.020
 MWJ  plan-1  H1   0.020
 MWJ  plan-1  H5   0.020
 MWJ  plan-1  H6   0.020

