# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 04:26:25 2020
#   Inital geometry file: a 45 line input string
#   Ligand name: 4-chloro-3-methylphenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc(O)ccc1Cl
#
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
 43M  43M  '4-chloro-3-methylphenol  '  ligand  16  9  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_43M
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
 43M  C1   C   CR16  0  -0.185   0.7857  -0.4956   1.9473
 43M  C2   C   CR6   0  -0.138   1.8259  -1.0774   2.6551
 43M  C3   C   CR6   0   0.191   2.9090  -1.6644   2.0057
 43M  C7   C   CH3   0  -0.724   4.0373  -2.2992   2.7585
 43M  C4   C   CR16  0  -0.448   2.9122  -1.6452   0.6139
 43M  C5   C   CR6   0   0.386   1.8758  -1.0650  -0.1115
 43M  C6   C   CR16  0  -0.364   0.8047  -0.4863   0.5636
 43M  CL1  CL  CL    0  -0.141   1.7647  -1.0685   4.3927
 43M  O1   O   OH1   0  -0.631   1.8619  -1.0378  -1.4576
 43M  H1   H   HCR6  0   0.278  -0.0453  -0.0458   2.4738
 43M  H71  H   HCH3  0   0.252   4.5346  -1.5814   3.4124
 43M  H72  H   HCH3  0   0.252   3.6845  -3.1161   3.3897
 43M  H73  H   HCH3  0   0.252   4.7824  -2.7023   2.0753
 43M  H4   H   HCR6  0   0.272   3.7469  -2.0979   0.0898
 43M  H6   H   HCR6  0   0.272  -0.0080  -0.0316   0.0121
 43M  HO1  H   HOH1  0   0.476   2.6591  -1.4466  -1.8132

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
 43M  C1  C2   aromatic  1.386  0.020  1.386
 43M  C1  C6   aromatic  1.384  0.020  1.384
 43M  C1  H1   single    0.930  0.020  1.080
 43M  C2  C3   aromatic  1.393  0.020  1.393
 43M  C2  CL1  single    1.739  0.020  1.739
 43M  C3  C7   single    1.498  0.020  1.498
 43M  C3  C4   aromatic  1.392  0.020  1.392
 43M  C7  H71  single    0.970  0.020  1.090
 43M  C7  H72  single    0.970  0.020  1.090
 43M  C7  H73  single    0.970  0.020  1.090
 43M  C4  C5   aromatic  1.392  0.020  1.392
 43M  C4  H4   single    0.930  0.020  1.080
 43M  C5  C6   aromatic  1.392  0.020  1.392
 43M  C5  O1   single    1.346  0.020  1.346
 43M  C6  H6   single    0.930  0.020  1.080
 43M  O1  HO1  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
 43M  H1   C1  C6   119.63  3.000
 43M  H1   C1  C2   120.17  3.000
 43M  C6   C1  C2   120.20  3.000
 43M  CL1  C2  C3   119.70  3.000
 43M  CL1  C2  C1   118.80  3.000
 43M  C3   C2  C1   121.50  3.000
 43M  C4   C3  C7   120.45  3.000
 43M  C4   C3  C2   117.53  3.000
 43M  C7   C3  C2   122.02  3.000
 43M  H73  C7  H72  107.89  3.000
 43M  H73  C7  H71  107.94  3.000
 43M  H72  C7  H71  107.05  3.000
 43M  H73  C7  C3   110.93  3.000
 43M  H72  C7  C3   111.38  3.000
 43M  H71  C7  C3   111.46  3.000
 43M  H4   C4  C5   119.68  3.000
 43M  H4   C4  C3   118.63  3.000
 43M  C5   C4  C3   121.68  3.000
 43M  O1   C5  C6   117.94  3.000
 43M  O1   C5  C4   122.49  3.000
 43M  C6   C5  C4   119.57  3.000
 43M  H6   C6  C5   120.35  3.000
 43M  H6   C6  C1   120.13  3.000
 43M  C5   C6  C1   119.52  3.000
 43M  HO1  O1  C5   110.60  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
 43M  CONST_01  C4   C3  C2  C1    0.00   0.0  0
 43M  CONST_02  C4   C5  C6  C1    0.00   0.0  0
 43M  CONST_03  C5   C6  C1  C2    0.00   0.0  0
 43M  CONST_04  C5   C4  C3  C2    0.00   0.0  0
 43M  CONST_05  C6   C1  C2  C3    0.00   0.0  0
 43M  CONST_06  C6   C5  C4  C3    0.00   0.0  0
 43M  CONST_07  C7   C3  C2  C1  180.00   0.0  0
 43M  CONST_08  O1   C5  C6  C1  180.00   0.0  0
 43M  CONST_09  O1   C5  C4  C3  180.00   0.0  0
 43M  CONST_10  C5   C4  C3  C7  180.00   0.0  0
 43M  CONST_11  CL1  C2  C3  C4  180.00   0.0  0
 43M  CONST_12  CL1  C2  C1  C6  180.00   0.0  0
 43M  CONST_13  H6   C6  C1  C2  180.00   0.0  0
 43M  CONST_14  H4   C4  C3  C2  180.00   0.0  0
 43M  CONST_15  H1   C1  C2  C3  180.00   0.0  0
 43M  Var_01    H71  C7  C3  C2  -59.85  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
 43M  plan-1  C1   0.020
 43M  plan-1  C2   0.020
 43M  plan-1  C3   0.020
 43M  plan-1  C7   0.020
 43M  plan-1  C4   0.020
 43M  plan-1  C5   0.020
 43M  plan-1  C6   0.020
 43M  plan-1  CL1  0.020
 43M  plan-1  O1   0.020
 43M  plan-1  H1   0.020
 43M  plan-1  H4   0.020
 43M  plan-1  H6   0.020

