# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 23:40:24 2020
#   Inital geometry file: a 78 line input string
#   Ligand name: 2-{[(5-bromothiophen-2-yl)sulfonyl]amino}-4-chlorobenzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1ccc(Cl)cc1N[S](=O)(=O)c2sc(Br)cc2
#
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
 1JG  1JG  '2-{[(5-bromothiophen-2-yl)sulfonyl]amino}-4-chlorobenzoic acid'  ligand  27  20  .  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_1JG
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
 1JG  BR1  BR  BR    0   0.057   3.2384   0.6982   1.5972
 1JG  S2   S   S2    0   0.374   1.1617   0.1282  -0.6131
 1JG  C3   C   CR5   0  -0.337   2.0378  -0.4294   0.7475
 1JG  C4   C   CR15  0  -0.143   1.7567  -1.7238   1.0773
 1JG  C5   C   CR15  0  -0.165   0.7942  -2.2871   0.2078
 1JG  C6   C   CR5   0  -0.451   0.3956  -1.4030  -0.7518
 1JG  S7   S   S     0   1.359  -0.8775  -1.6302  -1.9240
 1JG  O8   O   OS    0  -0.632  -0.6886  -0.6039  -2.9297
 1JG  O9   O   OS    0  -0.628  -0.9634  -3.0303  -2.2798
 1JG  N10  N   NC1   0  -0.798  -2.2921  -1.2920  -1.1030
 1JG  C11  C   CR6   0   0.244  -2.3363  -0.0776  -0.3829
 1JG  C12  C   CR6   0  -0.079  -2.2293  -0.0352   1.0186
 1JG  C13  C   CR16  0  -0.288  -2.2437   1.2046   1.6571
 1JG  C14  C   CR16  0  -0.209  -2.3463   2.3831   0.9420
 1JG  C15  C   CR6   0  -0.039  -2.4487   2.3153  -0.4375
 1JG  C16  C   CR16  0  -0.196  -2.4523   1.1024  -1.1048
 1JG  C17  C   C     0   0.555  -2.1219  -1.2769   1.8194
 1JG  O18  O   OH1   0  -0.568  -1.7194  -1.0551   3.0591
 1JG  O19  O   O     0  -0.443  -2.3763  -2.3871   1.4076
 1JG  CL1  CL  CL    0  -0.099  -2.5944   3.7708  -1.3510
 1JG  H1   H   HCR5  0   0.305   2.2170  -2.2529   1.8983
 1JG  H2   H   HCR5  0   0.341   0.4209  -3.2975   0.2960
 1JG  H3   H   HNC1  0   0.440  -2.5672  -2.0950  -0.5380
 1JG  H4   H   HCR6  0   0.315  -2.1752   1.2636   2.7335
 1JG  H5   H   HCR6  0   0.317  -2.3528   3.3347   1.4538
 1JG  H6   H   HCR6  0   0.296  -2.5559   1.0756  -2.1781
 1JG  H7   H   HOH1  0   0.470  -1.7014  -1.8895   3.5474

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
 1JG  C3   C4   aromatic  1.365  0.020  1.365
 1JG  C3   S2   aromatic  1.712  0.020  1.712
 1JG  C4   C5   aromatic  1.414  0.020  1.414
 1JG  S2   C6   aromatic  1.718  0.020  1.718
 1JG  C14  C13  aromatic  1.382  0.020  1.382
 1JG  C14  C15  aromatic  1.385  0.020  1.385
 1JG  C13  C12  aromatic  1.395  0.020  1.395
 1JG  C5   C6   aromatic  1.364  0.020  1.364
 1JG  O19  C17  double    1.211  0.020  1.211
 1JG  C15  C16  aromatic  1.384  0.020  1.384
 1JG  C6   S7   single    1.745  0.020  1.745
 1JG  C12  C17  single    1.481  0.020  1.481
 1JG  C12  C11  aromatic  1.406  0.020  1.406
 1JG  C17  O18  single    1.322  0.020  1.322
 1JG  C16  C11  aromatic  1.388  0.020  1.388
 1JG  C11  N10  single    1.413  0.020  1.413
 1JG  S7   O9   double    1.447  0.020  1.447
 1JG  S7   N10  single    1.670  0.020  1.670
 1JG  S7   O8   double    1.449  0.020  1.449
 1JG  C15  CL1  single    1.725  0.020  1.725
 1JG  C3   BR1  single    1.853  0.020  1.853
 1JG  C4   H1   single    0.930  0.020  1.080
 1JG  C5   H2   single    0.930  0.020  1.080
 1JG  N10  H3   single    0.890  0.020  1.040
 1JG  C13  H4   single    0.930  0.020  1.080
 1JG  C14  H5   single    0.930  0.020  1.080
 1JG  C16  H6   single    0.930  0.020  1.080
 1JG  O18  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
 1JG  C6   S2   C3    90.12  3.000
 1JG  C4   C3   S2   113.30  3.000
 1JG  S2   C3   BR1  119.86  3.000
 1JG  C4   C3   BR1  126.84  3.000
 1JG  H1   C4   C5   124.23  3.000
 1JG  H1   C4   C3   124.10  3.000
 1JG  C5   C4   C3   111.67  3.000
 1JG  H2   C5   C6   124.21  3.000
 1JG  H2   C5   C4   123.87  3.000
 1JG  C6   C5   C4   111.92  3.000
 1JG  S7   C6   C5   126.95  3.000
 1JG  S7   C6   S2   119.71  3.000
 1JG  C5   C6   S2   112.99  3.000
 1JG  N10  S7   O9   105.46  3.000
 1JG  N10  S7   O8   107.95  3.000
 1JG  O9   S7   O8   121.48  3.000
 1JG  O8   S7   C6   106.19  3.000
 1JG  N10  S7   C6   105.15  3.000
 1JG  O9   S7   C6   109.53  3.000
 1JG  H3   N10  C11  112.71  3.000
 1JG  H3   N10  S7   109.96  3.000
 1JG  C11  N10  S7   116.82  3.000
 1JG  C16  C11  C12  119.94  3.000
 1JG  C16  C11  N10  117.93  3.000
 1JG  C12  C11  N10  122.11  3.000
 1JG  C17  C12  C13  119.90  3.000
 1JG  C17  C12  C11  121.27  3.000
 1JG  C13  C12  C11  118.83  3.000
 1JG  H4   C13  C14  118.27  3.000
 1JG  H4   C13  C12  120.27  3.000
 1JG  C14  C13  C12  121.46  3.000
 1JG  H5   C14  C15  120.97  3.000
 1JG  H5   C14  C13  120.41  3.000
 1JG  C15  C14  C13  118.62  3.000
 1JG  CL1  C15  C16  118.94  3.000
 1JG  CL1  C15  C14  119.50  3.000
 1JG  C16  C15  C14  121.55  3.000
 1JG  H6   C16  C15  120.11  3.000
 1JG  H6   C16  C11  120.29  3.000
 1JG  C15  C16  C11  119.60  3.000
 1JG  O19  C17  O18  122.45  3.000
 1JG  O18  C17  C12  112.85  3.000
 1JG  O19  C17  C12  124.70  3.000
 1JG  H7   O18  C17  109.54  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
 1JG  CONST_01  C5   C4   C3   S2     0.00   0.0  0
 1JG  CONST_02  C4   C5   C6   S2     0.00   0.0  0
 1JG  CONST_03  C6   C5   C4   C3     0.00   0.0  0
 1JG  CONST_04  C5   C6   S2   C3     0.00   0.0  0
 1JG  CONST_05  C6   S2   C3   C4     0.00   0.0  0
 1JG  CONST_06  C14  C13  C12  C11    0.00   0.0  0
 1JG  CONST_07  C14  C15  C16  C11    0.00   0.0  0
 1JG  CONST_08  C15  C14  C13  C12    0.00   0.0  0
 1JG  CONST_09  C15  C16  C11  C12    0.00   0.0  0
 1JG  CONST_10  C16  C15  C14  C13    0.00   0.0  0
 1JG  CONST_11  C16  C11  C12  C13    0.00   0.0  0
 1JG  CONST_12  C5   C4   C3   BR1  180.00   0.0  0
 1JG  CONST_13  C6   S2   C3   BR1  180.00   0.0  0
 1JG  CONST_14  S7   C6   S2   C3   180.00   0.0  0
 1JG  CONST_15  S7   C6   C5   C4   180.00   0.0  0
 1JG  CONST_16  C13  C12  C11  N10  180.00   0.0  0
 1JG  CONST_17  C15  C16  C11  N10  180.00   0.0  0
 1JG  CONST_18  CL1  C15  C16  C11  180.00   0.0  0
 1JG  CONST_19  CL1  C15  C14  C13  180.00   0.0  0
 1JG  CONST_20  C17  C12  C13  C14  180.00   0.0  0
 1JG  CONST_21  C17  C12  C11  C16  180.00   0.0  0
 1JG  CONST_22  H1   C4   C3   S2   180.00   0.0  0
 1JG  CONST_23  H2   C5   C6   S2   180.00   0.0  0
 1JG  CONST_24  H4   C13  C12  C11  180.00   0.0  0
 1JG  CONST_25  H5   C14  C13  C12  180.00   0.0  0
 1JG  CONST_26  H6   C16  C11  C12  180.00   0.0  0
 1JG  CONST_30  H7   O18  C17  C12  180.00   0.0  0
 1JG  Var_01    O9   S7   C6   S2   155.19  30.0  2
 1JG  Var_02    C11  N10  S7   C6    50.38  30.0  3
 1JG  Var_03    O19  C17  C12  C11  -15.25  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
 1JG  plan-1  BR1  0.020
 1JG  plan-1  S2   0.020
 1JG  plan-1  C3   0.020
 1JG  plan-1  C4   0.020
 1JG  plan-1  C5   0.020
 1JG  plan-1  C6   0.020
 1JG  plan-1  S7   0.020
 1JG  plan-1  H1   0.020
 1JG  plan-1  H2   0.020
 1JG  plan-2  N10  0.020
 1JG  plan-2  C11  0.020
 1JG  plan-2  C12  0.020
 1JG  plan-2  C13  0.020
 1JG  plan-2  C14  0.020
 1JG  plan-2  C15  0.020
 1JG  plan-2  C16  0.020
 1JG  plan-2  C17  0.020
 1JG  plan-2  CL1  0.020
 1JG  plan-2  H4   0.020
 1JG  plan-2  H5   0.020
 1JG  plan-2  H6   0.020
 1JG  plan-3  S7   0.020
 1JG  plan-3  N10  0.020
 1JG  plan-3  C11  0.020
 1JG  plan-3  H3   0.020
 1JG  plan-4  C12  0.020
 1JG  plan-4  C17  0.020
 1JG  plan-4  O18  0.020
 1JG  plan-4  O19  0.020
 1JG  plan-4  H7   0.020

