# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 04:17:36 2020
#   Inital geometry file: a 67 line input string
#   Ligand name: 5-chloro-2-(2,4-dichlorophenoxy)phenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1cc(Cl)ccc1Oc2ccc(Cl)cc2Cl
#
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
 TCL  TCL  5-chloro-2-(2,4-dichlorophenoxy)phenol  ligand  24  17  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_TCL
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
 TCL  C1    C   CR16  0  -0.321   0.2214   1.0081   3.1608
 TCL  C2    C   CR6   0  -0.029   0.0344  -0.1341   3.9251
 TCL  C6    C   CR6   0   0.337   0.6047   0.8853   1.8317
 TCL  C5    C   CR6   0   0.249   0.8027  -0.3911   1.2967
 TCL  C4    C   CR16  0  -0.293   0.6100  -1.5161   2.0732
 TCL  C3    C   CR16  0  -0.221   0.2260  -1.4003   3.4021
 TCL  C11   C   CR6   0  -0.062  -1.2238   0.2034  -3.2227
 TCL  C10   C   CR16  0  -0.153   0.1452   0.0724  -3.3924
 TCL  C9    C   CR6   0  -0.143   0.9429  -0.1543  -2.2846
 TCL  C8    C   CR6   0   0.459   0.3889  -0.2591  -1.0102
 TCL  C12   C   CR16  0  -0.185  -1.7927   0.1037  -1.9648
 TCL  C13   C   CR16  0  -0.332  -0.9852  -0.1311  -0.8632
 TCL  O7    O   O2    0  -0.485   1.2436  -0.5194   0.0063
 TCL  CL14  CL  CL    0  -0.112  -0.4427   0.0399   5.5789
 TCL  CL16  CL  CL    0  -0.089   2.6479  -0.3154  -2.4772
 TCL  O17   O   OH1   0  -0.594   0.7973   1.9317   1.0166
 TCL  H11   H   HCR6  0   0.271   0.0862   1.9875   3.6029
 TCL  H41   H   HCR6  0   0.265   0.7693  -2.4946   1.6401
 TCL  H31   H   HCR6  0   0.262   0.0700  -2.2824   4.0055
 TCL  H101  H   HCR6  0   0.279   0.5930   0.1521  -4.3727
 TCL  H121  H   HCR6  0   0.268  -2.8603   0.2052  -1.8317
 TCL  H131  H   HCR6  0   0.278  -1.4454  -0.2203   0.1120
 TCL  H171  H   HOH1  0   0.456   0.6506   2.7596   1.4833
 TCL  CL15  CL  CL    0  -0.106  -2.2238   0.4937  -4.6030

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
 TCL  C1   C2    aromatic  1.387  0.020  1.387
 TCL  C1   C6    aromatic  1.389  0.020  1.389
 TCL  C1   H11   single    0.930  0.020  1.080
 TCL  C2   C3    aromatic  1.383  0.020  1.383
 TCL  C2   CL14  single    1.730  0.020  1.730
 TCL  C6   C5    aromatic  1.398  0.020  1.398
 TCL  C6   O17   single    1.340  0.020  1.340
 TCL  C5   C4    aromatic  1.380  0.020  1.380
 TCL  C5   O7    single    1.370  0.020  1.370
 TCL  C4   C3    aromatic  1.388  0.020  1.388
 TCL  C4   H41   single    0.930  0.020  1.080
 TCL  C3   H31   single    0.930  0.020  1.080
 TCL  C11  C10   aromatic  1.386  0.020  1.386
 TCL  C11  C12   aromatic  1.384  0.020  1.384
 TCL  C11  CL15  single    1.729  0.020  1.729
 TCL  C10  C9    aromatic  1.384  0.020  1.384
 TCL  C10  H101  single    0.930  0.020  1.080
 TCL  C9   C8    aromatic  1.394  0.020  1.394
 TCL  C9   CL16  single    1.723  0.020  1.723
 TCL  C8   C13   aromatic  1.388  0.020  1.388
 TCL  C8   O7    single    1.353  0.020  1.353
 TCL  C12  C13   aromatic  1.386  0.020  1.386
 TCL  C12  H121  single    0.930  0.020  1.080
 TCL  C13  H131  single    0.930  0.020  1.080
 TCL  O17  H171  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
 TCL  H11   C1   C6   120.34  3.000
 TCL  H11   C1   C2   120.20  3.000
 TCL  C6    C1   C2   119.46  3.000
 TCL  CL14  C2   C3   119.45  3.000
 TCL  CL14  C2   C1   118.76  3.000
 TCL  C3    C2   C1   121.79  3.000
 TCL  O17   C6   C5   117.37  3.000
 TCL  O17   C6   C1   123.55  3.000
 TCL  C5    C6   C1   119.08  3.000
 TCL  O7    C5   C4   119.90  3.000
 TCL  O7    C5   C6   119.45  3.000
 TCL  C4    C5   C6   120.60  3.000
 TCL  H41   C4   C3   119.96  3.000
 TCL  H41   C4   C5   119.43  3.000
 TCL  C3    C4   C5   120.61  3.000
 TCL  H31   C3   C4   120.44  3.000
 TCL  H31   C3   C2   121.09  3.000
 TCL  C4    C3   C2   118.46  3.000
 TCL  CL15  C11  C12  119.99  3.000
 TCL  CL15  C11  C10  119.31  3.000
 TCL  C12   C11  C10  120.70  3.000
 TCL  H101  C10  C9   119.96  3.000
 TCL  H101  C10  C11  120.90  3.000
 TCL  C9    C10  C11  119.14  3.000
 TCL  CL16  C9   C8   119.24  3.000
 TCL  CL16  C9   C10  119.75  3.000
 TCL  C8    C9   C10  121.01  3.000
 TCL  O7    C8   C13  124.29  3.000
 TCL  O7    C8   C9   116.76  3.000
 TCL  C13   C8   C9   118.92  3.000
 TCL  H121  C12  C13  119.58  3.000
 TCL  H121  C12  C11  120.74  3.000
 TCL  C13   C12  C11  119.68  3.000
 TCL  H131  C13  C12  118.85  3.000
 TCL  H131  C13  C8   120.60  3.000
 TCL  C12   C13  C8   120.55  3.000
 TCL  C8    O7   C5   119.10  3.000
 TCL  H171  O17  C6   110.80  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
 TCL  CONST_01  C4    C3   C2   C1     0.00   0.0  0
 TCL  CONST_02  C4    C5   C6   C1     0.00   0.0  0
 TCL  CONST_03  C5    C6   C1   C2     0.00   0.0  0
 TCL  CONST_04  C5    C4   C3   C2     0.00   0.0  0
 TCL  CONST_05  C3    C2   C1   C6     0.00   0.0  0
 TCL  CONST_06  C3    C4   C5   C6     0.00   0.0  0
 TCL  CONST_07  C8    C9   C10  C11    0.00   0.0  0
 TCL  CONST_08  C8    C13  C12  C11    0.00   0.0  0
 TCL  CONST_09  C13   C12  C11  C10    0.00   0.0  0
 TCL  CONST_10  C13   C8   C9   C10    0.00   0.0  0
 TCL  CONST_11  C12   C11  C10  C9     0.00   0.0  0
 TCL  CONST_12  C12   C13  C8   C9     0.00   0.0  0
 TCL  CONST_13  O7    C5   C6   C1   180.00   0.0  0
 TCL  CONST_14  O17   C6   C1   C2   180.00   0.0  0
 TCL  CONST_15  CL14  C2   C1   C6   180.00   0.0  0
 TCL  CONST_16  O17   C6   C5   C4   180.00   0.0  0
 TCL  CONST_17  CL14  C2   C3   C4   180.00   0.0  0
 TCL  CONST_18  O7    C5   C4   C3   180.00   0.0  0
 TCL  CONST_19  CL16  C9   C10  C11  180.00   0.0  0
 TCL  CONST_20  O7    C8   C9   C10  180.00   0.0  0
 TCL  CONST_21  CL15  C11  C10  C9   180.00   0.0  0
 TCL  CONST_22  O7    C8   C13  C12  180.00   0.0  0
 TCL  CONST_23  CL16  C9   C8   C13  180.00   0.0  0
 TCL  CONST_24  CL15  C11  C12  C13  180.00   0.0  0
 TCL  CONST_25  H31   C3   C2   C1   180.00   0.0  0
 TCL  CONST_26  H41   C4   C3   C2   180.00   0.0  0
 TCL  CONST_27  H11   C1   C6   C5   180.00   0.0  0
 TCL  CONST_28  H131  C13  C12  C11  180.00   0.0  0
 TCL  CONST_29  H121  C12  C11  C10  180.00   0.0  0
 TCL  CONST_30  H101  C10  C9   C8   180.00   0.0  0
 TCL  Var_01    C9    C8   O7   C5   168.14  30.0  3

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
 TCL  plan-1  C1    0.020
 TCL  plan-1  C2    0.020
 TCL  plan-1  C6    0.020
 TCL  plan-1  C5    0.020
 TCL  plan-1  C4    0.020
 TCL  plan-1  C3    0.020
 TCL  plan-1  O7    0.020
 TCL  plan-1  CL14  0.020
 TCL  plan-1  O17   0.020
 TCL  plan-1  H11   0.020
 TCL  plan-1  H41   0.020
 TCL  plan-1  H31   0.020
 TCL  plan-2  C11   0.020
 TCL  plan-2  C10   0.020
 TCL  plan-2  C9    0.020
 TCL  plan-2  C8    0.020
 TCL  plan-2  C12   0.020
 TCL  plan-2  C13   0.020
 TCL  plan-2  O7    0.020
 TCL  plan-2  CL16  0.020
 TCL  plan-2  H101  0.020
 TCL  plan-2  H121  0.020
 TCL  plan-2  H131  0.020
 TCL  plan-2  CL15  0.020

