# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 10:09:35 2020
#   Inital geometry file: a 86 line input string
#   Ligand name: 4-chloro-2-{[(2,4,5-trichlorophenyl)sulfonyl]amino}benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1ccc(Cl)cc1N[S](=O)(=O)c2cc(Cl)c(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
 1JF  1JF  '4-chloro-2-{[(2,4,5-trichlorophenyl)sulfonyl]amino}benzoic acid'  ligand  30  23  .  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_1JF
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
 1JF  C1   C   CR6   0  -0.147  -0.7025  -1.0297  -0.6249
 1JF  C2   C   CR6   0  -0.026  -0.6253  -1.5451   0.6665
 1JF  C3   C   CR16  0  -0.147  -1.6072  -1.2395   1.5909
 1JF  C4   C   CR6   0   0.001  -2.6712  -0.4283   1.2287
 1JF  C5   C   CR6   0   0.025  -2.7562   0.0818  -0.0628
 1JF  C6   C   CR16  0  -0.209  -1.7694  -0.2217  -0.9844
 1JF  S7   S   S     0   1.392   0.5329  -1.3770  -1.8607
 1JF  O8   O   OS    0  -0.621   0.7226  -2.8055  -1.9873
 1JF  O9   O   OS    0  -0.621   0.1824  -0.5964  -3.0307
 1JF  N10  N   NC1   0  -0.876   1.9378  -0.8010  -1.2123
 1JF  C11  C   CR6   0   0.387   2.0850   0.4350  -0.5899
 1JF  C12  C   CR6   0  -0.149   3.0185   0.5827   0.4573
 1JF  C13  C   CR16  0  -0.271   3.1464   1.8283   1.0740
 1JF  C14  C   CR16  0  -0.213   2.3800   2.9120   0.6973
 1JF  C15  C   CR6   0  -0.022   1.4738   2.7425  -0.3374
 1JF  C16  C   CR16  0  -0.268   1.3268   1.5336  -0.9908
 1JF  CL1  CL  CL    0  -0.064   0.6755  -2.5479   1.1668
 1JF  CL2  CL  CL    0  -0.053  -3.8702  -0.0608   2.3920
 1JF  CL3  CL  CL    0  -0.063  -4.0645   1.0865  -0.5273
 1JF  C20  C   C     0   0.590   3.8573  -0.5525   0.8987
 1JF  O21  O   OH1   0  -0.579   4.6043  -0.2749   1.9476
 1JF  O22  O   O     0  -0.461   3.8711  -1.6424   0.3587
 1JF  CL4  CL  CL    0  -0.094   0.5085   4.0773  -0.8455
 1JF  H1   H   HCR6  0   0.326  -1.5472  -1.6331   2.5958
 1JF  H2   H   HCR6  0   0.326  -1.8377   0.1826  -1.9844
 1JF  H3   H   HNC1  0   0.448   2.5774  -1.5217  -0.8644
 1JF  H4   H   HCR6  0   0.291   3.8607   1.9604   1.8734
 1JF  H5   H   HCR6  0   0.292   2.4904   3.8652   1.1937
 1JF  H6   H   HCR6  0   0.310   0.6438   1.4656  -1.8238
 1JF  H7   H   HOH1  0   0.497   5.1463  -1.0427   2.1846

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
 1JF  C14  C13  aromatic  1.380  0.020  1.380
 1JF  C14  C15  aromatic  1.386  0.020  1.386
 1JF  CL4  C15  single    1.724  0.020  1.724
 1JF  C13  C12  aromatic  1.396  0.020  1.396
 1JF  C15  C16  aromatic  1.382  0.020  1.382
 1JF  C12  C20  single    1.479  0.020  1.479
 1JF  C12  C11  aromatic  1.411  0.020  1.411
 1JF  C16  C11  aromatic  1.394  0.020  1.394
 1JF  C20  O22  double    1.216  0.020  1.216
 1JF  C20  O21  single    1.317  0.020  1.317
 1JF  C11  N10  single    1.392  0.020  1.392
 1JF  N10  S7   single    1.651  0.020  1.651
 1JF  O8   S7   double    1.447  0.020  1.447
 1JF  S7   C1   single    1.782  0.020  1.782
 1JF  S7   O9   double    1.450  0.020  1.450
 1JF  C1   C6   aromatic  1.386  0.020  1.386
 1JF  C1   C2   aromatic  1.393  0.020  1.393
 1JF  C6   C5   aromatic  1.384  0.020  1.384
 1JF  CL1  C2   single    1.717  0.020  1.717
 1JF  C2   C3   aromatic  1.383  0.020  1.383
 1JF  C5   CL3  single    1.714  0.020  1.714
 1JF  C5   C4   aromatic  1.391  0.020  1.391
 1JF  C3   C4   aromatic  1.386  0.020  1.386
 1JF  C4   CL2  single    1.711  0.020  1.711
 1JF  C3   H1   single    0.930  0.020  1.080
 1JF  C6   H2   single    0.930  0.020  1.080
 1JF  N10  H3   single    0.890  0.020  1.040
 1JF  C13  H4   single    0.930  0.020  1.080
 1JF  C14  H5   single    0.930  0.020  1.080
 1JF  C16  H6   single    0.930  0.020  1.080
 1JF  O21  H7   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
 1JF  S7   C1   C6   117.88  3.000
 1JF  C6   C1   C2   119.94  3.000
 1JF  S7   C1   C2   122.18  3.000
 1JF  CL1  C2   C3   118.18  3.000
 1JF  C3   C2   C1   119.92  3.000
 1JF  CL1  C2   C1   121.90  3.000
 1JF  H1   C3   C4   119.91  3.000
 1JF  H1   C3   C2   120.10  3.000
 1JF  C4   C3   C2   119.98  3.000
 1JF  CL2  C4   C5   120.65  3.000
 1JF  CL2  C4   C3   119.09  3.000
 1JF  C5   C4   C3   120.27  3.000
 1JF  CL3  C5   C6   119.50  3.000
 1JF  CL3  C5   C4   120.88  3.000
 1JF  C6   C5   C4   119.62  3.000
 1JF  H2   C6   C5   119.28  3.000
 1JF  H2   C6   C1   120.44  3.000
 1JF  C5   C6   C1   120.27  3.000
 1JF  N10  S7   O9   109.56  3.000
 1JF  O9   S7   O8   119.53  3.000
 1JF  N10  S7   O8   105.50  3.000
 1JF  O9   S7   C1   106.69  3.000
 1JF  O8   S7   C1   110.13  3.000
 1JF  N10  S7   C1   104.46  3.000
 1JF  H3   N10  C11  114.01  3.000
 1JF  H3   N10  S7   114.78  3.000
 1JF  C11  N10  S7   125.13  3.000
 1JF  C16  C11  C12  119.40  3.000
 1JF  C16  C11  N10  120.92  3.000
 1JF  C12  C11  N10  119.67  3.000
 1JF  C20  C12  C13  120.08  3.000
 1JF  C20  C12  C11  121.10  3.000
 1JF  C13  C12  C11  118.82  3.000
 1JF  H4   C13  C14  118.25  3.000
 1JF  H4   C13  C12  119.78  3.000
 1JF  C14  C13  C12  121.97  3.000
 1JF  H5   C14  C15  121.18  3.000
 1JF  H5   C14  C13  120.72  3.000
 1JF  C15  C14  C13  118.10  3.000
 1JF  CL4  C15  C16  118.58  3.000
 1JF  C16  C15  C14  121.97  3.000
 1JF  CL4  C15  C14  119.44  3.000
 1JF  H6   C16  C15  119.16  3.000
 1JF  H6   C16  C11  121.10  3.000
 1JF  C15  C16  C11  119.71  3.000
 1JF  O22  C20  O21  122.41  3.000
 1JF  O21  C20  C12  113.42  3.000
 1JF  O22  C20  C12  124.17  3.000
 1JF  H7   O21  C20  110.17  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
 1JF  CONST_01  C4   C5   C6   C1     0.00   0.0  0
 1JF  CONST_02  C4   C3   C2   C1     0.00   0.0  0
 1JF  CONST_03  C5   C6   C1   C2     0.00   0.0  0
 1JF  CONST_04  C5   C4   C3   C2     0.00   0.0  0
 1JF  CONST_05  C6   C1   C2   C3     0.00   0.0  0
 1JF  CONST_06  C6   C5   C4   C3     0.00   0.0  0
 1JF  CONST_07  C14  C13  C12  C11    0.00   0.0  0
 1JF  CONST_08  C14  C15  C16  C11    0.00   0.0  0
 1JF  CONST_09  C15  C14  C13  C12    0.00   0.0  0
 1JF  CONST_10  C15  C16  C11  C12    0.00   0.0  0
 1JF  CONST_11  C16  C15  C14  C13    0.00   0.0  0
 1JF  CONST_12  C16  C11  C12  C13    0.00   0.0  0
 1JF  CONST_13  CL3  C5   C6   C1   180.00   0.0  0
 1JF  CONST_14  CL2  C4   C3   C2   180.00   0.0  0
 1JF  CONST_15  S7   C1   C2   C3   180.00   0.0  0
 1JF  CONST_16  CL3  C5   C4   C3   180.00   0.0  0
 1JF  CONST_17  CL1  C2   C3   C4   180.00   0.0  0
 1JF  CONST_18  S7   C1   C6   C5   180.00   0.0  0
 1JF  CONST_19  CL1  C2   C1   C6   180.00   0.0  0
 1JF  CONST_20  CL2  C4   C5   C6   180.00   0.0  0
 1JF  CONST_21  C13  C12  C11  N10  180.00   0.0  0
 1JF  CONST_22  C15  C16  C11  N10  180.00   0.0  0
 1JF  CONST_23  CL4  C15  C16  C11  180.00   0.0  0
 1JF  CONST_24  CL4  C15  C14  C13  180.00   0.0  0
 1JF  CONST_25  C20  C12  C13  C14  180.00   0.0  0
 1JF  CONST_26  C20  C12  C11  C16  180.00   0.0  0
 1JF  CONST_27  H1   C3   C2   C1   180.00   0.0  0
 1JF  CONST_28  H2   C6   C1   C2   180.00   0.0  0
 1JF  CONST_29  H4   C13  C12  C11  180.00   0.0  0
 1JF  CONST_30  H5   C14  C13  C12  180.00   0.0  0
 1JF  CONST_31  H6   C16  C11  C12  180.00   0.0  0
 1JF  CONST_34  H3   N10  C11  C12    0.00   0.0  0
 1JF  CONST_35  H7   O21  C20  C12  180.00   0.0  0
 1JF  Var_01    C11  N10  S7   C1   -45.63  30.0  1
 1JF  Var_02    N10  S7   C1   C2   -59.56  30.0  2
 1JF  Var_03    O22  C20  C12  C11    4.73  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
 1JF  plan-1  C1   0.020
 1JF  plan-1  C2   0.020
 1JF  plan-1  C3   0.020
 1JF  plan-1  C4   0.020
 1JF  plan-1  C5   0.020
 1JF  plan-1  C6   0.020
 1JF  plan-1  S7   0.020
 1JF  plan-1  CL1  0.020
 1JF  plan-1  CL2  0.020
 1JF  plan-1  CL3  0.020
 1JF  plan-1  H1   0.020
 1JF  plan-1  H2   0.020
 1JF  plan-2  N10  0.020
 1JF  plan-2  C11  0.020
 1JF  plan-2  C12  0.020
 1JF  plan-2  C13  0.020
 1JF  plan-2  C14  0.020
 1JF  plan-2  C15  0.020
 1JF  plan-2  C16  0.020
 1JF  plan-2  C20  0.020
 1JF  plan-2  CL4  0.020
 1JF  plan-2  H4   0.020
 1JF  plan-2  H5   0.020
 1JF  plan-2  H6   0.020
 1JF  plan-3  S7   0.020
 1JF  plan-3  N10  0.020
 1JF  plan-3  C11  0.020
 1JF  plan-3  H3   0.020
 1JF  plan-4  C12  0.020
 1JF  plan-4  C20  0.020
 1JF  plan-4  O21  0.020
 1JF  plan-4  O22  0.020
 1JF  plan-4  H7   0.020

