# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 21:05:34 2020
#   Inital geometry file: a 97 line input string
#   Ligand name: {2-[(4-bromo-2,3,5,6-tetrafluorobenzyl)carbamoyl]-5-chlorophenoxy}acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)COc1cc(Cl)ccc1C(=O)NCc2c(F)c(F)c(Br)c(F)c2F
#
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
 1WX  1WX  '{2-[(4-bromo-2,3,5,6-tetrafluorobenzyl)carbamoyl]-5-chlorophenoxy}acetic acid'  ligand  35  27  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_1WX
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
 1WX  C1   C   CR6    0  -0.376   1.6759  -1.1461   0.2688
 1WX  C2   C   CR6    0   0.482   2.6534  -1.2177   1.2458
 1WX  C3   C   CR6    0   0.517   1.9699  -0.3962  -0.8605
 1WX  C4   C   CR6    0   0.446   3.8713  -0.5750   1.1081
 1WX  C5   C   CR6    0   0.537   3.1765   0.2554  -1.0155
 1WX  C6   C   CR6    0  -0.519   4.1432   0.1698  -0.0259
 1WX  C7   C   CH2    0  -0.311   0.3341  -1.8194   0.4095
 1WX  C9   C   C      0   0.546  -1.7132  -0.7644  -0.4658
 1WX  C10  C   CR6    0  -0.082  -2.5765   0.4468  -0.3175
 1WX  C11  C   CR6    0   0.421  -3.9682   0.3245  -0.1743
 1WX  C12  C   CR16   0  -0.343  -2.0046   1.7064  -0.3995
 1WX  C13  C   CR16   0  -0.348  -4.7520   1.4770  -0.1327
 1WX  C14  C   CR16   0  -0.243  -2.7750   2.8602  -0.3684
 1WX  C15  C   CR6    0  -0.057  -4.1425   2.7188  -0.2353
 1WX  C18  C   CH2    0  -0.342  -5.8483  -1.0958   0.0712
 1WX  C19  C   C      0   0.405  -6.1915  -2.5889   0.2087
 1WX  O21  O   OC    -1  -0.636  -7.4181  -2.8057   0.2477
 1WX  O20  O   O      0  -0.611  -5.2628  -3.4004   0.2940
 1WX  O17  O   O2     0  -0.339  -4.4498  -0.9102  -0.0551
 1WX  CL2  CL  CL     0  -0.099  -5.1411   4.1325  -0.1893
 1WX  O16  O   O      0  -0.582  -1.8667  -1.5690  -1.3637
 1WX  N8   N   NH1    0  -0.587  -0.7308  -0.8479   0.4572
 1WX  F27  F   F      0  -0.298   1.0634  -0.2939  -1.8302
 1WX  F24  F   F      0  -0.311   2.4369  -1.9189   2.3577
 1WX  F25  F   F      0  -0.256   4.7742  -0.6754   2.0747
 1WX  F26  F   F      0  -0.339   3.4031   0.9613  -2.1134
 1WX  BR2  BR  BR     0   0.072   5.7732   1.0433  -0.2177
 1WX  H1   H   HCH2   0   0.243   0.1578  -2.4783  -0.4391
 1WX  H2   H   HCH2   0   0.283   0.3137  -2.4460   1.2993
 1WX  H3   H   HCR6   0   0.260  -0.9328   1.8010  -0.5207
 1WX  H4   H   HCR6   0   0.291  -5.8239   1.4214  -0.0163
 1WX  H5   H   HCR6   0   0.281  -2.3174   3.8344  -0.4530
 1WX  H6   H   HCH2   0   0.264  -6.3675  -0.6833  -0.8020
 1WX  H7   H   HCH2   0   0.228  -6.2263  -0.5639   0.9531
 1WX  H9   H   HNH1   0   0.402  -0.7312  -0.1944   1.2218

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
 1WX  O20  C19  deloc     1.236  0.020  1.236
 1WX  C18  C19  single    1.538  0.020  1.538
 1WX  C18  O17  single    1.416  0.020  1.416
 1WX  CL2  C15  single    1.731  0.020  1.731
 1WX  C19  O21  deloc     1.246  0.020  1.246
 1WX  C13  C15  aromatic  1.387  0.020  1.387
 1WX  C13  C11  aromatic  1.394  0.020  1.394
 1WX  O17  C11  single    1.331  0.020  1.331
 1WX  C15  C14  aromatic  1.381  0.020  1.381
 1WX  C11  C10  aromatic  1.404  0.020  1.404
 1WX  C14  C12  aromatic  1.388  0.020  1.388
 1WX  C10  C12  aromatic  1.386  0.020  1.386
 1WX  C10  C9   single    1.495  0.020  1.495
 1WX  N8   C9   single    1.351  0.020  1.351
 1WX  N8   C7   single    1.442  0.020  1.442
 1WX  C9   O16  double    1.215  0.020  1.215
 1WX  C7   C1   single    1.508  0.020  1.508
 1WX  F24  C2   single    1.332  0.020  1.332
 1WX  C1   C2   aromatic  1.384  0.020  1.384
 1WX  C1   C3   aromatic  1.387  0.020  1.387
 1WX  C2   C4   aromatic  1.384  0.020  1.384
 1WX  F27  C3   single    1.331  0.020  1.331
 1WX  C3   C5   aromatic  1.380  0.020  1.380
 1WX  C4   F25  single    1.327  0.020  1.327
 1WX  C4   C6   aromatic  1.384  0.020  1.384
 1WX  C5   C6   aromatic  1.386  0.020  1.386
 1WX  C5   F26  single    1.325  0.020  1.325
 1WX  C6   BR2  single    1.859  0.020  1.859
 1WX  C7   H1   single    0.970  0.020  1.090
 1WX  C7   H2   single    0.970  0.020  1.090
 1WX  C12  H3   single    0.930  0.020  1.080
 1WX  C13  H4   single    0.930  0.020  1.080
 1WX  C14  H5   single    0.930  0.020  1.080
 1WX  C18  H6   single    0.970  0.020  1.090
 1WX  C18  H7   single    0.970  0.020  1.090
 1WX  N8   H9   single    0.860  0.020  1.020

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
 1WX  C7   C1   C3   120.39  3.000
 1WX  C3   C1   C2   116.94  3.000
 1WX  C7   C1   C2   122.66  3.000
 1WX  F24  C2   C4   118.07  3.000
 1WX  C4   C2   C1   121.82  3.000
 1WX  F24  C2   C1   120.11  3.000
 1WX  F27  C3   C5   118.50  3.000
 1WX  C5   C3   C1   122.14  3.000
 1WX  F27  C3   C1   119.36  3.000
 1WX  F25  C4   C6   120.27  3.000
 1WX  C6   C4   C2   120.30  3.000
 1WX  F25  C4   C2   119.43  3.000
 1WX  F26  C5   C6   120.35  3.000
 1WX  F26  C5   C3   119.62  3.000
 1WX  C6   C5   C3   120.02  3.000
 1WX  BR2  C6   C5   120.58  3.000
 1WX  BR2  C6   C4   120.65  3.000
 1WX  C5   C6   C4   118.77  3.000
 1WX  H2   C7   H1   106.60  3.000
 1WX  H2   C7   N8   110.29  3.000
 1WX  H1   C7   N8   108.29  3.000
 1WX  H2   C7   C1   110.49  3.000
 1WX  H1   C7   C1   109.98  3.000
 1WX  N8   C7   C1   111.06  3.000
 1WX  N8   C9   O16  123.77  3.000
 1WX  O16  C9   C10  122.47  3.000
 1WX  N8   C9   C10  113.73  3.000
 1WX  C12  C10  C11  119.61  3.000
 1WX  C12  C10  C9   119.49  3.000
 1WX  C11  C10  C9   120.79  3.000
 1WX  O17  C11  C13  124.12  3.000
 1WX  O17  C11  C10  116.65  3.000
 1WX  C13  C11  C10  119.21  3.000
 1WX  H3   C12  C14  118.64  3.000
 1WX  H3   C12  C10  119.64  3.000
 1WX  C14  C12  C10  121.69  3.000
 1WX  H4   C13  C15  119.36  3.000
 1WX  H4   C13  C11  121.24  3.000
 1WX  C15  C13  C11  119.39  3.000
 1WX  H5   C14  C15  121.31  3.000
 1WX  H5   C14  C12  120.88  3.000
 1WX  C15  C14  C12  117.81  3.000
 1WX  CL2  C15  C14  119.34  3.000
 1WX  C14  C15  C13  122.27  3.000
 1WX  CL2  C15  C13  118.40  3.000
 1WX  H7   C18  H6   107.14  3.000
 1WX  H7   C18  O17  110.39  3.000
 1WX  H6   C18  O17  110.32  3.000
 1WX  H7   C18  C19  108.78  3.000
 1WX  H6   C18  C19  109.31  3.000
 1WX  O17  C18  C19  110.82  3.000
 1WX  O20  C19  O21  128.53  3.000
 1WX  O21  C19  C18  113.04  3.000
 1WX  O20  C19  C18  118.41  3.000
 1WX  C18  O17  C11  119.14  3.000
 1WX  H9   N8   C9   118.63  3.000
 1WX  H9   N8   C7   117.59  3.000
 1WX  C9   N8   C7   123.79  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
 1WX  CONST_01  C6   C4   C2   C1      0.00   0.0  0
 1WX  CONST_02  C6   C5   C3   C1      0.00   0.0  0
 1WX  CONST_03  C5   C3   C1   C2      0.00   0.0  0
 1WX  CONST_04  C5   C6   C4   C2      0.00   0.0  0
 1WX  CONST_05  C4   C2   C1   C3      0.00   0.0  0
 1WX  CONST_06  C4   C6   C5   C3      0.00   0.0  0
 1WX  CONST_07  C15  C13  C11  C10     0.00   0.0  0
 1WX  CONST_08  C15  C14  C12  C10     0.00   0.0  0
 1WX  CONST_09  C14  C15  C13  C11     0.00   0.0  0
 1WX  CONST_10  C14  C12  C10  C11     0.00   0.0  0
 1WX  CONST_11  C13  C15  C14  C12     0.00   0.0  0
 1WX  CONST_12  C13  C11  C10  C12     0.00   0.0  0
 1WX  CONST_13  F25  C4   C2   C1    180.00   0.0  0
 1WX  CONST_14  F26  C5   C3   C1    180.00   0.0  0
 1WX  CONST_15  F27  C3   C1   C2    180.00   0.0  0
 1WX  CONST_16  BR2  C6   C4   C2    180.00   0.0  0
 1WX  CONST_17  F24  C2   C1   C3    180.00   0.0  0
 1WX  CONST_18  BR2  C6   C5   C3    180.00   0.0  0
 1WX  CONST_19  C7   C1   C2   C4    180.00   0.0  0
 1WX  CONST_20  F26  C5   C6   C4    180.00   0.0  0
 1WX  CONST_21  C7   C1   C3   C5    180.00   0.0  0
 1WX  CONST_22  F25  C4   C6   C5    180.00   0.0  0
 1WX  CONST_23  F24  C2   C4   C6    180.00   0.0  0
 1WX  CONST_24  F27  C3   C5   C6    180.00   0.0  0
 1WX  CONST_25  C13  C11  C10  C9    180.00   0.0  0
 1WX  CONST_26  C14  C12  C10  C9    180.00   0.0  0
 1WX  CONST_27  CL2  C15  C13  C11   180.00   0.0  0
 1WX  CONST_28  CL2  C15  C14  C12   180.00   0.0  0
 1WX  CONST_29  O17  C11  C10  C12   180.00   0.0  0
 1WX  CONST_30  O17  C11  C13  C15   180.00   0.0  0
 1WX  CONST_31  H4   C13  C11  C10   180.00   0.0  0
 1WX  CONST_32  H5   C14  C12  C10   180.00   0.0  0
 1WX  CONST_33  H3   C12  C10  C11   180.00   0.0  0
 1WX  CONST_34  C10  C9   N8   C7    180.00   0.0  0
 1WX  CONST_35  H9   N8   C9   C10     0.00   0.0  0
 1WX  CONST_36  O16  C9   N8   C7      0.00   0.0  0
 1WX  Var_01    N8   C7   C1   C2    115.57  30.0  2
 1WX  Var_02    N8   C9   C10  C11  -124.00  30.0  2
 1WX  Var_03    C9   N8   C7   C1    117.33  30.0  1
 1WX  Var_04    C19  C18  O17  C11  -179.49  30.0  1
 1WX  Var_05    O17  C18  C19  O21  -176.23  30.0  2

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
 1WX  plan-1  C1   0.020
 1WX  plan-1  C2   0.020
 1WX  plan-1  C3   0.020
 1WX  plan-1  C4   0.020
 1WX  plan-1  C5   0.020
 1WX  plan-1  C6   0.020
 1WX  plan-1  C7   0.020
 1WX  plan-1  F27  0.020
 1WX  plan-1  F24  0.020
 1WX  plan-1  F25  0.020
 1WX  plan-1  F26  0.020
 1WX  plan-1  BR2  0.020
 1WX  plan-2  C9   0.020
 1WX  plan-2  C10  0.020
 1WX  plan-2  C11  0.020
 1WX  plan-2  C12  0.020
 1WX  plan-2  C13  0.020
 1WX  plan-2  C14  0.020
 1WX  plan-2  C15  0.020
 1WX  plan-2  O17  0.020
 1WX  plan-2  CL2  0.020
 1WX  plan-2  H3   0.020
 1WX  plan-2  H4   0.020
 1WX  plan-2  H5   0.020
 1WX  plan-3  C7   0.020
 1WX  plan-3  C9   0.020
 1WX  plan-3  C10  0.020
 1WX  plan-3  O16  0.020
 1WX  plan-3  N8   0.020
 1WX  plan-3  H9   0.020
 1WX  plan-4  C18  0.020
 1WX  plan-4  C19  0.020
 1WX  plan-4  O21  0.020
 1WX  plan-4  O20  0.020

