# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 22:50:42 2020
#   Inital geometry file: a 39 line input string
#   Ligand name: 4-chlorophenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc(Cl)cc1
#
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
 4CH  4CH  '4-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_4CH
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
 4CH  CL9  CL  CL    0  -0.141  -2.6159   0.1017  -0.1069
 4CH  C4   C   CR6   0  -0.064  -0.8840   0.0290  -0.0047
 4CH  C5   C   CR16  0  -0.200  -0.1509   1.2004   0.0857
 4CH  C6   C   CR16  0  -0.384   1.2323   1.1406   0.1671
 4CH  C1   C   CR6   0   0.363   1.8843  -0.0900   0.1568
 4CH  O7   O   OH1   0  -0.628   3.2232  -0.2058   0.2307
 4CH  C2   C   CR16  0  -0.339   1.1350  -1.2615   0.0660
 4CH  C3   C   CR16  0  -0.201  -0.2459  -1.2026  -0.0150
 4CH  H5   H   HCR6  0   0.282  -0.6464   2.1619   0.0936
 4CH  H6   H   HCR6  0   0.282   1.7992   2.0617   0.2387
 4CH  HO7  H   HOH1  0   0.476   3.6346   0.6630   0.2994
 4CH  H2   H   HCR6  0   0.275   1.6344  -2.2219   0.0578
 4CH  H3   H   HCR6  0   0.280  -0.8188  -2.1174  -0.0867

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
 4CH  CL9  C4   single    1.736  0.020  1.736
 4CH  C4   C5   aromatic  1.385  0.020  1.385
 4CH  C4   C3   aromatic  1.387  0.020  1.387
 4CH  C5   C6   aromatic  1.387  0.020  1.387
 4CH  C6   C1   aromatic  1.393  0.020  1.393
 4CH  C1   O7   single    1.346  0.020  1.346
 4CH  C1   C2   aromatic  1.394  0.020  1.394
 4CH  C2   C3   aromatic  1.385  0.020  1.385
 4CH  C5   H5   single    0.930  0.020  1.080
 4CH  C6   H6   single    0.930  0.020  1.080
 4CH  O7   HO7  single    0.850  0.020  0.980
 4CH  C2   H2   single    0.930  0.020  1.080
 4CH  C3   H3   single    0.930  0.020  1.080

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
 4CH  C3   C4  C5   120.53  3.000
 4CH  C3   C4  CL9  119.70  3.000
 4CH  C5   C4  CL9  119.77  3.000
 4CH  H5   C5  C6   119.66  3.000
 4CH  H5   C5  C4   120.65  3.000
 4CH  C6   C5  C4   119.69  3.000
 4CH  H6   C6  C1   120.43  3.000
 4CH  H6   C6  C5   119.27  3.000
 4CH  C1   C6  C5   120.30  3.000
 4CH  C2   C1  O7   117.78  3.000
 4CH  C2   C1  C6   119.44  3.000
 4CH  O7   C1  C6   122.78  3.000
 4CH  HO7  O7  C1   110.55  3.000
 4CH  H2   C2  C3   119.83  3.000
 4CH  H2   C2  C1   119.88  3.000
 4CH  C3   C2  C1   120.29  3.000
 4CH  H3   C3  C2   119.74  3.000
 4CH  H3   C3  C4   120.52  3.000
 4CH  C2   C3  C4   119.75  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
 4CH  CONST_01  C1  C6  C5  C4     0.00  0.0  0
 4CH  CONST_02  C1  C2  C3  C4     0.00  0.0  0
 4CH  CONST_03  C2  C3  C4  C5     0.00  0.0  0
 4CH  CONST_04  C2  C1  C6  C5     0.00  0.0  0
 4CH  CONST_05  C3  C4  C5  C6     0.00  0.0  0
 4CH  CONST_06  C3  C2  C1  C6     0.00  0.0  0
 4CH  CONST_07  C6  C5  C4  CL9  180.00  0.0  0
 4CH  CONST_08  C2  C3  C4  CL9  180.00  0.0  0
 4CH  CONST_09  O7  C1  C6  C5   180.00  0.0  0
 4CH  CONST_10  C3  C2  C1  O7   180.00  0.0  0
 4CH  CONST_11  H6  C6  C5  C4   180.00  0.0  0
 4CH  CONST_12  H2  C2  C3  C4   180.00  0.0  0
 4CH  CONST_13  H3  C3  C4  C5   180.00  0.0  0
 4CH  CONST_14  H5  C5  C6  C1   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
 4CH  plan-1  CL9  0.020
 4CH  plan-1  C4   0.020
 4CH  plan-1  C5   0.020
 4CH  plan-1  C6   0.020
 4CH  plan-1  C1   0.020
 4CH  plan-1  O7   0.020
 4CH  plan-1  C2   0.020
 4CH  plan-1  C3   0.020
 4CH  plan-1  H5   0.020
 4CH  plan-1  H6   0.020
 4CH  plan-1  H2   0.020
 4CH  plan-1  H3   0.020

