# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Mar 22 18:15:45 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  29  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 OK
;

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  -0.134  -0.8367  -1.0668  -0.6123
 1JF  C2   C   CR6    0  -0.034  -0.9191  -1.6414   0.6533
 1JF  C3   C   CR16   0  -0.154  -2.0190  -1.4045   1.4594
 1JF  C4   C   CR6    0  -0.009  -3.0477  -0.5939   1.0063
 1JF  C5   C   CR6    0   0.026  -2.9746  -0.0175  -0.2559
 1JF  C6   C   CR16   0  -0.228  -1.8717  -0.2606  -1.0572
 1JF  S7   S   S      0   1.364   0.5657  -1.3420  -1.7048
 1JF  O8   O   OS     0  -0.675   0.6882  -2.7821  -1.8848
 1JF  O9   O   OS     0  -0.677   0.2744  -0.5599  -2.9084
 1JF  N10  N   NC1    0  -0.865   1.8425  -0.8532  -0.9063
 1JF  C11  C   CR6    0   0.396   2.0404   0.4211  -0.4407
 1JF  C12  C   CR6    0  -0.241   3.0770   0.6009   0.5120
 1JF  C13  C   CR16   0  -0.270   3.3280   1.8692   1.0280
 1JF  C14  C   CR16   0  -0.245   2.5914   2.9756   0.6525
 1JF  C15  C   CR6    0  -0.020   1.5827   2.7864  -0.2813
 1JF  C16  C   CR16   0  -0.293   1.3041   1.5527  -0.8334
 1JF  CL1  CL  CL     0  -0.080   0.3234  -2.6546   1.2771
 1JF  CL2  CL  CL     0  -0.069  -4.4004  -0.3135   2.0220
 1JF  CL3  CL  CL     0  -0.077  -4.2356   0.9921  -0.8371
 1JF  C20  C   C      0   0.540   3.9227  -0.5206   1.0176
 1JF  O21  O   OC    -1  -0.469   4.8103  -0.3439   1.8266
 1JF  O22  O   O      0  -0.611   3.6724  -1.7250   0.5568
 1JF  CL4  CL  CL     0  -0.122   0.6403   4.1501  -0.7871
 1JF  H1   H   HCR6   0   0.317  -2.0798  -1.8526   2.4412
 1JF  H2   H   HCR6   0   0.313  -1.8218   0.1889  -2.0391
 1JF  H3   H   HNC1   0   0.488   2.8979  -1.6668  -0.0983
 1JF  H4   H   HCR6   0   0.269   4.1208   1.9906   1.7534
 1JF  H5   H   HCR6   0   0.276   2.7941   3.9509   1.0710
 1JF  H6   H   HCR6   0   0.286   0.5341   1.4776  -1.5858

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  1.381  0.020  1.381
 1JF  C14  C15  aromatic  1.388  0.020  1.388
 1JF  CL4  C15  single    1.733  0.020  1.733
 1JF  C13  C12  aromatic  1.392  0.020  1.392
 1JF  C15  C16  aromatic  1.380  0.020  1.380
 1JF  C12  C20  single    1.493  0.020  1.493
 1JF  C12  C11  aromatic  1.419  0.020  1.419
 1JF  C16  C11  aromatic  1.406  0.020  1.406
 1JF  C20  O22  deloc     1.314  0.020  1.314
 1JF  C20  O21  deloc     1.214  0.020  1.214
 1JF  C11  N10  single    1.371  0.020  1.371
 1JF  N10  S7   single    1.583  0.020  1.583
 1JF  O8   S7   double    1.456  0.020  1.456
 1JF  S7   C1   single    1.799  0.020  1.799
 1JF  S7   O9   double    1.465  0.020  1.465
 1JF  C1   C6   aromatic  1.385  0.020  1.385
 1JF  C1   C2   aromatic  1.392  0.020  1.392
 1JF  C6   C5   aromatic  1.385  0.020  1.385
 1JF  CL1  C2   single    1.720  0.020  1.720
 1JF  C2   C3   aromatic  1.384  0.020  1.384
 1JF  C5   CL3  single    1.717  0.020  1.717
 1JF  C5   C4   aromatic  1.390  0.020  1.390
 1JF  C3   C4   aromatic  1.386  0.020  1.386
 1JF  C4   CL2  single    1.715  0.020  1.715
 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

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   118.45  3.000
 1JF  C6   C1   C2   119.20  3.000
 1JF  S7   C1   C2   122.34  3.000
 1JF  CL1  C2   C3   117.62  3.000
 1JF  C3   C2   C1   120.38  3.000
 1JF  CL1  C2   C1   122.00  3.000
 1JF  H1   C3   C4   119.85  3.000
 1JF  H1   C3   C2   120.18  3.000
 1JF  C4   C3   C2   119.97  3.000
 1JF  CL2  C4   C5   120.78  3.000
 1JF  CL2  C4   C3   119.18  3.000
 1JF  C5   C4   C3   120.04  3.000
 1JF  CL3  C5   C6   119.50  3.000
 1JF  CL3  C5   C4   120.86  3.000
 1JF  C6   C5   C4   119.64  3.000
 1JF  H2   C6   C5   119.29  3.000
 1JF  H2   C6   C1   119.95  3.000
 1JF  C5   C6   C1   120.76  3.000
 1JF  N10  S7   O9   114.20  3.000
 1JF  O9   S7   O8   116.31  3.000
 1JF  N10  S7   O8   107.45  3.000
 1JF  O9   S7   C1   105.21  3.000
 1JF  O8   S7   C1   106.97  3.000
 1JF  N10  S7   C1   105.97  3.000
 1JF  H3   N10  C11  102.20  3.000
 1JF  H3   N10  S7   130.27  3.000
 1JF  C11  N10  S7   125.07  3.000
 1JF  C16  C11  C12  117.90  3.000
 1JF  C16  C11  N10  125.28  3.000
 1JF  C12  C11  N10  116.82  3.000
 1JF  C20  C12  C13  117.18  3.000
 1JF  C20  C12  C11  123.09  3.000
 1JF  C13  C12  C11  119.73  3.000
 1JF  H4   C13  C14  118.91  3.000
 1JF  H4   C13  C12  118.89  3.000
 1JF  C14  C13  C12  122.20  3.000
 1JF  H5   C14  C15  121.33  3.000
 1JF  H5   C14  C13  121.18  3.000
 1JF  C15  C14  C13  117.48  3.000
 1JF  CL4  C15  C16  118.48  3.000
 1JF  C16  C15  C14  122.54  3.000
 1JF  CL4  C15  C14  118.98  3.000
 1JF  H6   C16  C15  119.03  3.000
 1JF  H6   C16  C11  120.82  3.000
 1JF  C15  C16  C11  120.13  3.000
 1JF  O22  C20  O21  120.44  3.000
 1JF  O21  C20  C12  122.05  3.000
 1JF  O22  C20  C12  117.52  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_32  C12  C11  N10  S7   180.00   0.0  0
 1JF  CONST_33  C16  C11  N10  S7     0.00   0.0  0
 1JF  CONST_34  H3   N10  C11  C12    0.00   0.0  0
 1JF  Var_01    C11  N10  S7   C1   -59.94  30.0  2
 1JF  Var_02    N10  S7   C1   C2   -58.00  30.0  2
 1JF  Var_03    O22  C20  C12  C11   -0.65  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

