# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 19:57:29 2020
#   Inital geometry file: a 39 line input string
#   Ligand name: 2,4,6-trichlorophenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1c(Cl)cc(Cl)cc1Cl
#
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
 T6C  T6C  '2,4,6-trichlorophenol    '  ligand  13  10  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_T6C
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
 T6C  CL2  CL  CL    0  -0.079   1.2660  -2.7961  -0.0301
 T6C  C2   C   CR6   0  -0.147   0.4218  -1.2944  -0.0301
 T6C  C1   C   CR6   0   0.488   1.1657  -0.1165  -0.1153
 T6C  C6   C   CR6   0  -0.166   0.4552   1.0843  -0.1120
 T6C  CL6  CL  CL    0  -0.087   1.3461   2.5622  -0.2189
 T6C  O1   O   OH1   0  -0.586   2.4921  -0.2045  -0.1938
 T6C  C3   C   CR16  0  -0.167  -0.9586  -1.2842   0.0549
 T6C  C4   C   CR6   0  -0.073  -1.6216  -0.0679   0.0550
 T6C  CL4  CL  CL    0  -0.110  -3.3467  -0.0400   0.1610
 T6C  C5   C   CR16  0  -0.171  -0.9256   1.1247  -0.0275
 T6C  H1   H   HOH1  0   0.480   2.8987   0.6700  -0.2608
 T6C  H2   H   HCR6  0   0.307  -1.5040  -2.2149   0.1220
 T6C  H3   H   HCR6  0   0.310  -1.4420   2.0742  -0.0264

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
 T6C  CL2  C2   single    1.723  0.020  1.723
 T6C  CL4  C4   single    1.729  0.020  1.729
 T6C  C3   C2   aromatic  1.383  0.020  1.383
 T6C  C3   C4   aromatic  1.385  0.020  1.385
 T6C  C2   C1   aromatic  1.396  0.020  1.396
 T6C  C4   C5   aromatic  1.383  0.020  1.383
 T6C  C1   O1   single    1.332  0.020  1.332
 T6C  C1   C6   aromatic  1.395  0.020  1.395
 T6C  C5   C6   aromatic  1.384  0.020  1.384
 T6C  C6   CL6  single    1.729  0.020  1.729
 T6C  O1   H1   single    0.850  0.020  0.980
 T6C  C3   H2   single    0.930  0.020  1.080
 T6C  C5   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
 T6C  C3   C2  C1   121.97  3.000
 T6C  C1   C2  CL2  118.32  3.000
 T6C  C3   C2  CL2  119.71  3.000
 T6C  O1   C1  C6   124.35  3.000
 T6C  C6   C1  C2   117.04  3.000
 T6C  O1   C1  C2   118.61  3.000
 T6C  C5   C6  CL6  119.53  3.000
 T6C  CL6  C6  C1   118.23  3.000
 T6C  C5   C6  C1   122.23  3.000
 T6C  H1   O1  C1   111.30  3.000
 T6C  H2   C3  C4   120.96  3.000
 T6C  H2   C3  C2   120.08  3.000
 T6C  C4   C3  C2   118.96  3.000
 T6C  C5   C4  CL4  119.46  3.000
 T6C  C5   C4  C3   121.08  3.000
 T6C  CL4  C4  C3   119.46  3.000
 T6C  H3   C5  C4   121.13  3.000
 T6C  H3   C5  C6   120.16  3.000
 T6C  C4   C5  C6   118.71  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
 T6C  CONST_01  C5   C4  C3  C2     0.00  0.0  0
 T6C  CONST_02  C5   C6  C1  C2     0.00  0.0  0
 T6C  CONST_03  C4   C3  C2  C1     0.00  0.0  0
 T6C  CONST_04  C4   C5  C6  C1     0.00  0.0  0
 T6C  CONST_05  C3   C2  C1  C6     0.00  0.0  0
 T6C  CONST_06  C3   C4  C5  C6     0.00  0.0  0
 T6C  CONST_07  C4   C3  C2  CL2  180.00  0.0  0
 T6C  CONST_08  C6   C1  C2  CL2  180.00  0.0  0
 T6C  CONST_09  CL4  C4  C3  C2   180.00  0.0  0
 T6C  CONST_10  CL6  C6  C1  C2   180.00  0.0  0
 T6C  CONST_11  CL4  C4  C5  C6   180.00  0.0  0
 T6C  CONST_12  C4   C5  C6  CL6  180.00  0.0  0
 T6C  CONST_13  C3   C2  C1  O1   180.00  0.0  0
 T6C  CONST_14  C5   C6  C1  O1   180.00  0.0  0
 T6C  CONST_15  H2   C3  C2  C1   180.00  0.0  0
 T6C  CONST_16  H3   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
 T6C  plan-1  CL2  0.020
 T6C  plan-1  C2   0.020
 T6C  plan-1  C1   0.020
 T6C  plan-1  C6   0.020
 T6C  plan-1  CL6  0.020
 T6C  plan-1  O1   0.020
 T6C  plan-1  C3   0.020
 T6C  plan-1  C4   0.020
 T6C  plan-1  CL4  0.020
 T6C  plan-1  C5   0.020
 T6C  plan-1  H2   0.020
 T6C  plan-1  H3   0.020

