# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 01:44:12 2020
#   Inital geometry file: a 39 line input string
#   Ligand name: 2,4,5-trichlorophenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1cc(Cl)c(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
 TC7  TC7  '2,4,5-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_TC7
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
 TC7  C1   C   CR6   0   0.022  15.0818  26.6662  28.8781
 TC7  C2   C   CR16  0  -0.349  13.9875  27.5105  28.9778
 TC7  C3   C   CR6   0   0.434  13.9512  28.7064  28.2706
 TC7  C4   C   CR6   0  -0.145  15.0404  29.0344  27.4609
 TC7  C5   C   CR16  0  -0.168  16.1324  28.1945  27.3615
 TC7  C6   C   CR6   0  -0.035  16.1603  27.0035  28.0712
 TC7  CL1  CL  CL    0  -0.086  15.0097  30.5140  26.5783
 TC7  CL3  CL  CL    0  -0.094  17.5295  25.9690  27.9375
 TC7  O1   O   OH1   0  -0.602  12.9273  29.5610  28.3276
 TC7  CL5  CL  CL    0  -0.086  15.0820  25.1959  29.7697
 TC7  H5   H   HCR6  0   0.309  16.9666  28.4664  26.7293
 TC7  H2   H   HCR6  0   0.310  13.1562  27.2325  29.6142
 TC7  H1   H   HOH1  0   0.489  12.2377  29.2323  28.9167

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
 TC7  C4  C5   aromatic  1.381  0.020  1.381
 TC7  C4  C3   aromatic  1.396  0.020  1.396
 TC7  C4  CL1  single    1.723  0.020  1.723
 TC7  C5  C6   aromatic  1.387  0.020  1.387
 TC7  C6  C1   aromatic  1.389  0.020  1.389
 TC7  C6  CL3  single    1.721  0.020  1.721
 TC7  C1  C2   aromatic  1.386  0.020  1.386
 TC7  C1  CL5  single    1.720  0.020  1.720
 TC7  C2  C3   aromatic  1.390  0.020  1.390
 TC7  C3  O1   single    1.335  0.020  1.335
 TC7  C5  H5   single    0.930  0.020  1.080
 TC7  C2  H2   single    0.930  0.020  1.080
 TC7  O1  H1   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
 TC7  CL5  C1  C6  120.59  3.000
 TC7  CL5  C1  C2  118.93  3.000
 TC7  C6   C1  C2  120.48  3.000
 TC7  H2   C2  C3  119.98  3.000
 TC7  H2   C2  C1  119.47  3.000
 TC7  C3   C2  C1  120.55  3.000
 TC7  O1   C3  C4  118.20  3.000
 TC7  O1   C3  C2  123.32  3.000
 TC7  C4   C3  C2  118.48  3.000
 TC7  CL1  C4  C5  119.96  3.000
 TC7  CL1  C4  C3  119.00  3.000
 TC7  C5   C4  C3  121.04  3.000
 TC7  H5   C5  C6  119.97  3.000
 TC7  H5   C5  C4  119.94  3.000
 TC7  C6   C5  C4  120.09  3.000
 TC7  CL3  C6  C5  119.50  3.000
 TC7  CL3  C6  C1  121.13  3.000
 TC7  C5   C6  C1  119.36  3.000
 TC7  H1   O1  C3  110.86  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
 TC7  CONST_01  C4   C5  C6  C1    0.00  0.0  0
 TC7  CONST_02  C4   C3  C2  C1    0.00  0.0  0
 TC7  CONST_03  C5   C6  C1  C2    0.00  0.0  0
 TC7  CONST_04  C5   C4  C3  C2    0.00  0.0  0
 TC7  CONST_05  C6   C5  C4  C3    0.00  0.0  0
 TC7  CONST_06  C6   C1  C2  C3    0.00  0.0  0
 TC7  CONST_07  O1   C3  C2  C1  180.00  0.0  0
 TC7  CONST_08  CL3  C6  C1  C2  180.00  0.0  0
 TC7  CONST_09  CL1  C4  C3  C2  180.00  0.0  0
 TC7  CONST_10  CL5  C1  C2  C3  180.00  0.0  0
 TC7  CONST_11  CL3  C6  C5  C4  180.00  0.0  0
 TC7  CONST_12  O1   C3  C4  C5  180.00  0.0  0
 TC7  CONST_13  CL5  C1  C6  C5  180.00  0.0  0
 TC7  CONST_14  CL1  C4  C5  C6  180.00  0.0  0
 TC7  CONST_15  H5   C5  C6  C1  180.00  0.0  0
 TC7  CONST_16  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
 TC7  plan-1  C1   0.020
 TC7  plan-1  C2   0.020
 TC7  plan-1  C3   0.020
 TC7  plan-1  C4   0.020
 TC7  plan-1  C5   0.020
 TC7  plan-1  C6   0.020
 TC7  plan-1  CL1  0.020
 TC7  plan-1  CL3  0.020
 TC7  plan-1  O1   0.020
 TC7  plan-1  CL5  0.020
 TC7  plan-1  H5   0.020
 TC7  plan-1  H2   0.020

