# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 07:19:07 2020
#   Inital geometry file: a 45 line input string
#   Ligand name: 4-chloro-2-methylphenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc(Cl)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
 MZG  MZG  '4-chloro-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_MZG
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
 MZG  C4   C   CR16  0  -0.337  -0.6593  -1.6459  -0.1002
 MZG  C5   C   CR16  0  -0.222   0.6993  -1.3976   0.0047
 MZG  C7   C   CR16  0  -0.254   0.2375   0.9645   0.0741
 MZG  C2   C   CR6   0  -0.011  -1.1287   0.7296  -0.0315
 MZG  C3   C   CR6   0   0.322  -1.5719  -0.5961  -0.1183
 MZG  C6   C   CR6   0  -0.050   1.1386  -0.0879   0.0919
 MZG  CL1  CL  CL    0  -0.144   2.8391   0.2424   0.2268
 MZG  O1   O   OH1   0  -0.625  -2.8772  -0.9189  -0.2196
 MZG  H1   H   HCR6  0   0.272  -1.0170  -2.6657  -0.1692
 MZG  H2   H   HCR6  0   0.278   1.4008  -2.2203   0.0186
 MZG  H3   H   HCR6  0   0.274   0.5948   1.9843   0.1445
 MZG  H4   H   HCH3  0   0.258  -2.6759   1.9010  -0.9843
 MZG  H5   H   HCH3  0   0.257  -2.8246   1.8055   0.7695
 MZG  H6   H   HCH3  0   0.270  -1.5939   2.8231   0.0430
 MZG  H7   H   HOH1  0   0.483  -3.4352  -0.1338  -0.2314
 MZG  C1   C   CH3   0  -0.769  -2.1071   1.8683  -0.0519

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
 MZG  C1   C2  single    1.501  0.020  1.501
 MZG  C7   C2  aromatic  1.390  0.020  1.390
 MZG  C7   C6  aromatic  1.386  0.020  1.386
 MZG  CL1  C6  single    1.737  0.020  1.737
 MZG  C2   C3  aromatic  1.400  0.020  1.400
 MZG  C6   C5  aromatic  1.384  0.020  1.384
 MZG  C3   O1  single    1.348  0.020  1.348
 MZG  C3   C4  aromatic  1.391  0.020  1.391
 MZG  C5   C4  aromatic  1.385  0.020  1.385
 MZG  C4   H1  single    0.930  0.020  1.080
 MZG  C5   H2  single    0.930  0.020  1.080
 MZG  C7   H3  single    0.930  0.020  1.080
 MZG  C1   H4  single    0.970  0.020  1.090
 MZG  C1   H5  single    0.970  0.020  1.090
 MZG  C1   H6  single    0.970  0.020  1.090
 MZG  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
 MZG  H1   C4  C3  119.54  3.000
 MZG  H1   C4  C5  119.85  3.000
 MZG  C3   C4  C5  120.61  3.000
 MZG  H2   C5  C6  120.88  3.000
 MZG  H2   C5  C4  120.06  3.000
 MZG  C6   C5  C4  119.06  3.000
 MZG  H3   C7  C6  119.99  3.000
 MZG  H3   C7  C2  119.23  3.000
 MZG  C6   C7  C2  120.78  3.000
 MZG  C3   C2  C1  120.72  3.000
 MZG  C3   C2  C7  118.40  3.000
 MZG  C1   C2  C7  120.88  3.000
 MZG  O1   C3  C2  122.52  3.000
 MZG  O1   C3  C4  117.09  3.000
 MZG  C2   C3  C4  120.40  3.000
 MZG  CL1  C6  C7  119.55  3.000
 MZG  CL1  C6  C5  119.69  3.000
 MZG  C7   C6  C5  120.76  3.000
 MZG  H7   O1  C3  111.51  3.000
 MZG  H6   C1  H5  107.14  3.000
 MZG  H6   C1  H4  107.08  3.000
 MZG  H5   C1  H4  107.54  3.000
 MZG  H6   C1  C2  110.92  3.000
 MZG  H5   C1  C2  111.97  3.000
 MZG  H4   C1  C2  111.94  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
 MZG  CONST_01  C7   C2  C3  C4    0.00   0.0  0
 MZG  CONST_02  C7   C6  C5  C4    0.00   0.0  0
 MZG  CONST_03  C2   C7  C6  C5    0.00   0.0  0
 MZG  CONST_04  C2   C3  C4  C5    0.00   0.0  0
 MZG  CONST_05  C6   C7  C2  C3    0.00   0.0  0
 MZG  CONST_06  C6   C5  C4  C3    0.00   0.0  0
 MZG  CONST_07  C1   C2  C3  C4  180.00   0.0  0
 MZG  CONST_08  CL1  C6  C5  C4  180.00   0.0  0
 MZG  CONST_09  O1   C3  C4  C5  180.00   0.0  0
 MZG  CONST_10  O1   C3  C2  C7  180.00   0.0  0
 MZG  CONST_11  C6   C7  C2  C1  180.00   0.0  0
 MZG  CONST_12  CL1  C6  C7  C2  180.00   0.0  0
 MZG  CONST_13  H3   C7  C6  C5  180.00   0.0  0
 MZG  CONST_14  H2   C5  C6  C7  180.00   0.0  0
 MZG  CONST_15  H1   C4  C3  C2  180.00   0.0  0
 MZG  Var_01    H4   C1  C2  C7  118.48  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
 MZG  plan-1  C4   0.020
 MZG  plan-1  C5   0.020
 MZG  plan-1  C7   0.020
 MZG  plan-1  C2   0.020
 MZG  plan-1  C3   0.020
 MZG  plan-1  C6   0.020
 MZG  plan-1  CL1  0.020
 MZG  plan-1  O1   0.020
 MZG  plan-1  H1   0.020
 MZG  plan-1  H2   0.020
 MZG  plan-1  H3   0.020
 MZG  plan-1  C1   0.020

