# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 14:17:31 2020
#   Inital geometry file: a 39 line input string
#   Ligand name: 2-chlorophenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccccc1Cl
#
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
 2CH  2CH  '2-chlorophenol           '  ligand  13  8  .  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_2CH
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
 2CH  C1   C   CR6   0   0.413   0.8984  -0.1358   0.1502
 2CH  C2   C   CR16  0  -0.383   1.0580  -0.1302   1.5335
 2CH  C3   C   CR16  0  -0.239  -0.0463  -0.0576   2.3689
 2CH  C4   C   CR16  0  -0.287  -1.3272   0.0107   1.8395
 2CH  C5   C   CR16  0  -0.213  -1.4988   0.0062   0.4623
 2CH  C6   C   CR6   0  -0.138  -0.3945  -0.0660  -0.3700
 2CH  O    O   OH1   0  -0.611   1.9250  -0.2042  -0.7097
 2CH  CL8  CL  CL    0  -0.113  -0.6013  -0.0706  -2.0886
 2CH  H2   H   HCR6  0   0.281   2.0551  -0.1837   1.9561
 2CH  H3   H   HCR6  0   0.266   0.1003  -0.0545   3.4408
 2CH  H4   H   HCR6  0   0.264  -2.1896   0.0679   2.4890
 2CH  H5   H   HCR6  0   0.278  -2.4899   0.0591   0.0315
 2CH  H    H   HOH1  0   0.482   2.7599  -0.2451  -0.2291

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
 2CH  C1  C2   aromatic  1.393  0.020  1.393
 2CH  C1  C6   aromatic  1.395  0.020  1.395
 2CH  C1  O    single    1.341  0.020  1.341
 2CH  C2  C3   aromatic  1.387  0.020  1.387
 2CH  C2  H2   single    0.930  0.020  1.080
 2CH  C3  C4   aromatic  1.388  0.020  1.388
 2CH  C3  H3   single    0.930  0.020  1.080
 2CH  C4  C5   aromatic  1.388  0.020  1.388
 2CH  C4  H4   single    0.930  0.020  1.080
 2CH  C5  C6   aromatic  1.385  0.020  1.385
 2CH  C5  H5   single    0.930  0.020  1.080
 2CH  C6  CL8  single    1.731  0.020  1.731
 2CH  O   H    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
 2CH  O    C1  C6  118.22  3.000
 2CH  O    C1  C2  123.33  3.000
 2CH  C6   C1  C2  118.45  3.000
 2CH  H2   C2  C3  120.01  3.000
 2CH  H2   C2  C1  119.49  3.000
 2CH  C3   C2  C1  120.49  3.000
 2CH  H3   C3  C4  120.20  3.000
 2CH  H3   C3  C2  119.28  3.000
 2CH  C4   C3  C2  120.52  3.000
 2CH  H4   C4  C5  119.85  3.000
 2CH  H4   C4  C3  120.64  3.000
 2CH  C5   C4  C3  119.51  3.000
 2CH  H5   C5  C6  119.59  3.000
 2CH  H5   C5  C4  120.55  3.000
 2CH  C6   C5  C4  119.87  3.000
 2CH  CL8  C6  C5  120.11  3.000
 2CH  CL8  C6  C1  118.73  3.000
 2CH  C5   C6  C1  121.16  3.000
 2CH  H    O   C1  110.21  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
 2CH  CONST_01  C4   C3  C2  C1    0.00  0.0  0
 2CH  CONST_02  C4   C5  C6  C1    0.00  0.0  0
 2CH  CONST_03  C5   C6  C1  C2    0.00  0.0  0
 2CH  CONST_04  C5   C4  C3  C2    0.00  0.0  0
 2CH  CONST_05  C6   C1  C2  C3    0.00  0.0  0
 2CH  CONST_06  C6   C5  C4  C3    0.00  0.0  0
 2CH  CONST_07  CL8  C6  C1  C2  180.00  0.0  0
 2CH  CONST_08  O    C1  C2  C3  180.00  0.0  0
 2CH  CONST_09  CL8  C6  C5  C4  180.00  0.0  0
 2CH  CONST_10  O    C1  C6  C5  180.00  0.0  0
 2CH  CONST_11  H3   C3  C2  C1  180.00  0.0  0
 2CH  CONST_12  H5   C5  C6  C1  180.00  0.0  0
 2CH  CONST_13  H4   C4  C3  C2  180.00  0.0  0
 2CH  CONST_14  H2   C2  C3  C4  180.00  0.0  0

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
 2CH  plan-1  C1   0.020
 2CH  plan-1  C2   0.020
 2CH  plan-1  C3   0.020
 2CH  plan-1  C4   0.020
 2CH  plan-1  C5   0.020
 2CH  plan-1  C6   0.020
 2CH  plan-1  O    0.020
 2CH  plan-1  CL8  0.020
 2CH  plan-1  H2   0.020
 2CH  plan-1  H3   0.020
 2CH  plan-1  H4   0.020
 2CH  plan-1  H5   0.020

