# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Mar 22 14:14:57 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  26  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   0.048   3.8056   0.7475   0.7727
 1JG  S2   S   S2     0   0.369   1.4409   0.0480  -1.0895
 1JG  C3   C   CR5    0  -0.341   2.4110  -0.3627   0.2605
 1JG  C4   C   CR15   0  -0.142   2.0426  -1.5373   0.8498
 1JG  C5   C   CR15   0  -0.139   0.9368  -2.1252   0.1924
 1JG  C6   C   CR5    0  -0.442   0.5208  -1.3831  -0.8730
 1JG  S7   S   S      0   1.353  -0.8737  -1.6833  -1.8893
 1JG  O8   O   OS     0  -0.648  -0.7654  -0.7409  -2.9904
 1JG  O9   O   OS     0  -0.644  -0.9666  -3.1069  -2.1511
 1JG  N10  N   NC1    0  -0.819  -2.1861  -1.3181  -0.9673
 1JG  C11  C   CR6    0   0.267  -2.2238  -0.0823  -0.2858
 1JG  C12  C   CR6    0  -0.160  -2.3121  -0.0948   1.1150
 1JG  C13  C   CR16   0  -0.301  -2.3747   1.1266   1.7769
 1JG  C14  C   CR16   0  -0.210  -2.3423   2.3327   1.0984
 1JG  C15  C   CR6    0  -0.043  -2.2569   2.3091  -0.2843
 1JG  C16  C   CR16   0  -0.226  -2.2073   1.1197  -0.9879
 1JG  C17  C   C      0   0.485  -2.3549  -1.3829   1.9249
 1JG  O18  O   OC    -1  -0.544  -2.3261  -1.2867   3.1537
 1JG  O19  O   O      0  -0.604  -2.4274  -2.4638   1.2725
 1JG  CL1  CL  CL     0  -0.124  -2.2280   3.8026  -1.1611
 1JG  H1   H   HCR5   0   0.301   2.5366  -1.9645   1.7099
 1JG  H2   H   HCR5   0   0.301   0.4763  -3.0522   0.5021
 1JG  H3   H   HNC1   0   0.428  -2.3411  -2.0621  -0.2174
 1JG  H4   H   HCR6   0   0.266  -2.4421   1.1335   2.8560
 1JG  H5   H   HCR6   0   0.278  -2.3875   3.2694   1.6364
 1JG  H6   H   HCR6   0   0.291  -2.1737   1.1262  -2.0673

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  1.715  0.020  1.715
 1JG  C14  C13  aromatic  1.384  0.020  1.384
 1JG  C14  C15  aromatic  1.386  0.020  1.386
 1JG  C13  C12  aromatic  1.391  0.020  1.391
 1JG  C5   C6   aromatic  1.363  0.020  1.363
 1JG  O19  C17  deloc     1.265  0.020  1.265
 1JG  C15  C16  aromatic  1.383  0.020  1.383
 1JG  C6   S7   single    1.751  0.020  1.751
 1JG  C12  C17  single    1.522  0.020  1.522
 1JG  C12  C11  aromatic  1.404  0.020  1.404
 1JG  C17  O18  deloc     1.233  0.020  1.233
 1JG  C16  C11  aromatic  1.392  0.020  1.392
 1JG  C11  N10  single    1.412  0.020  1.412
 1JG  S7   O9   double    1.451  0.020  1.451
 1JG  S7   N10  single    1.645  0.020  1.645
 1JG  S7   O8   double    1.453  0.020  1.453
 1JG  C15  CL1  single    1.732  0.020  1.732
 1JG  C3   BR1  single    1.855  0.020  1.855
 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

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    90.25  3.000
 1JG  C4   C3   S2   113.20  3.000
 1JG  S2   C3   BR1  120.01  3.000
 1JG  C4   C3   BR1  126.79  3.000
 1JG  H1   C4   C5   124.29  3.000
 1JG  H1   C4   C3   124.11  3.000
 1JG  C5   C4   C3   111.59  3.000
 1JG  H2   C5   C6   124.13  3.000
 1JG  H2   C5   C4   123.82  3.000
 1JG  C6   C5   C4   112.06  3.000
 1JG  S7   C6   C5   127.09  3.000
 1JG  S7   C6   S2   119.80  3.000
 1JG  C5   C6   S2   112.90  3.000
 1JG  N10  S7   O9   105.54  3.000
 1JG  N10  S7   O8   109.89  3.000
 1JG  O9   S7   O8   120.29  3.000
 1JG  O8   S7   C6   105.61  3.000
 1JG  N10  S7   C6   105.78  3.000
 1JG  O9   S7   C6   108.90  3.000
 1JG  H3   N10  C11  105.49  3.000
 1JG  H3   N10  S7   110.78  3.000
 1JG  C11  N10  S7   119.09  3.000
 1JG  C16  C11  C12  120.78  3.000
 1JG  C16  C11  N10  120.80  3.000
 1JG  C12  C11  N10  118.40  3.000
 1JG  C17  C12  C13  119.26  3.000
 1JG  C17  C12  C11  122.70  3.000
 1JG  C13  C12  C11  118.04  3.000
 1JG  H4   C13  C14  119.02  3.000
 1JG  H4   C13  C12  118.91  3.000
 1JG  C14  C13  C12  122.07  3.000
 1JG  H5   C14  C15  120.92  3.000
 1JG  H5   C14  C13  120.66  3.000
 1JG  C15  C14  C13  118.41  3.000
 1JG  CL1  C15  C16  118.92  3.000
 1JG  CL1  C15  C14  119.44  3.000
 1JG  C16  C15  C14  121.64  3.000
 1JG  H6   C16  C15  120.29  3.000
 1JG  H6   C16  C11  120.65  3.000
 1JG  C15  C16  C11  119.05  3.000
 1JG  O19  C17  O18  125.61  3.000
 1JG  O18  C17  C12  117.62  3.000
 1JG  O19  C17  C12  116.77  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_29  H3   N10  C11  C12    0.00   0.0  0
 1JG  Var_01    O9   S7   C6   S2   144.64  30.0  2
 1JG  Var_02    C11  N10  S7   C6    49.95  30.0  3
 1JG  Var_03    O19  C17  C12  C11   -6.11  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

