# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 09:15:20 2020
#   Inital geometry file: a 86 line input string
#   Ligand name: N-(6-chloro-1,3-benzothiazol-2-yl)-1-benzothiophene-2-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Clc1ccc2nc(N[S](=O)(=O)c3sc4ccccc4c3)sc2c1
#
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
 R2S  R2S  N-(6-chloro-1,3-benzothiazol-2-yl)-1-benzothiophene-2-sulfonamide  ligand  32  23  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_R2S
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
 R2S  CL1  CL  CL    0  -0.119  -6.1731  -1.5804   0.6414
 R2S  C02  C   CR6   0  -0.052  -4.7982  -0.7201   0.0324
 R2S  C03  C   CR16  0  -0.238  -3.8496  -0.2576   0.9263
 R2S  C04  C   CR56  0  -0.236  -2.7700   0.4317   0.3946
 R2S  C05  C   CR56  0   0.362  -2.6254   0.6488  -0.9825
 R2S  C06  C   CR16  0  -0.310  -3.5998   0.1697  -1.8549
 R2S  C07  C   CR16  0  -0.214  -4.6857  -0.5144  -1.3436
 R2S  N08  N   N     0  -0.424  -1.4870   1.3251  -1.3468
 R2S  C09  C   CR5   0   0.299  -0.7914   1.6316  -0.3122
 R2S  N10  N   NC1   0  -0.789   0.3672   2.3671  -0.4277
 R2S  S11  S   S     0   1.371   1.6625   2.2590   0.6158
 R2S  O12  O   OS    0  -0.608   2.5680   3.3076   0.2124
 R2S  O13  O   OS    0  -0.620   1.0874   2.1942   1.9435
 R2S  C14  C   CR5   0  -0.442   2.4120   0.7213   0.2896
 R2S  C15  C   CR15  0  -0.164   3.4481   0.5188  -0.5579
 R2S  C16  C   CR56  0   0.214   3.7938  -0.8638  -0.6380
 R2S  C17  C   CR16  0  -0.301   4.8075  -1.4691  -1.3926
 R2S  C18  C   CR16  0  -0.251   4.9710  -2.8343  -1.3208
 R2S  C19  C   CR16  0  -0.256   4.1387  -3.6149  -0.5039
 R2S  C20  C   CR16  0  -0.268   3.1343  -3.0437   0.2507
 R2S  C21  C   CR56  0  -0.216   2.9692  -1.6624   0.1754
 R2S  S22  S   S2    0   0.306   1.7963  -0.7194   1.0330
 R2S  S23  S   S2    0   0.247  -1.4311   1.1372   1.2429
 R2S  H1   H   HCR6  0   0.298  -3.9508  -0.4234   1.9901
 R2S  H2   H   HCR6  0   0.279  -3.5034   0.3299  -2.9203
 R2S  H3   H   HCR6  0   0.286  -5.4492  -0.8914  -2.0100
 R2S  H4   H   HNC1  0   0.447   0.6114   2.6076  -1.3847
 R2S  H5   H   HCR5  0   0.305   3.9535   1.3019  -1.1054
 R2S  H6   H   HCR6  0   0.270   5.4478  -0.8631  -2.0203
 R2S  H7   H   HCR6  0   0.269   5.7503  -3.3152  -1.8967
 R2S  H8   H   HCR6  0   0.273   4.2880  -4.6856  -0.4626
 R2S  H9   H   HCR6  0   0.280   2.4970  -3.6504   0.8798

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
 R2S  CL1  C02  single    1.732  0.020  1.732
 R2S  C07  C02  aromatic  1.396  0.020  1.396
 R2S  C07  C06  aromatic  1.381  0.020  1.381
 R2S  C02  C03  aromatic  1.383  0.020  1.383
 R2S  C06  C05  aromatic  1.393  0.020  1.393
 R2S  C03  C04  aromatic  1.387  0.020  1.387
 R2S  C05  C04  aromatic  1.402  0.020  1.402
 R2S  C05  N08  aromatic  1.373  0.020  1.373
 R2S  C04  S23  aromatic  1.735  0.020  1.735
 R2S  N08  C09  aromatic  1.284  0.020  1.284
 R2S  C18  C17  aromatic  1.377  0.020  1.377
 R2S  C18  C19  aromatic  1.403  0.020  1.403
 R2S  C17  C16  aromatic  1.401  0.020  1.401
 R2S  C09  S23  aromatic  1.753  0.020  1.753
 R2S  C09  N10  single    1.377  0.020  1.377
 R2S  C19  C20  aromatic  1.380  0.020  1.380
 R2S  C16  C15  aromatic  1.427  0.020  1.427
 R2S  C16  C21  aromatic  1.407  0.020  1.407
 R2S  C15  C14  aromatic  1.354  0.020  1.354
 R2S  N10  S11  single    1.667  0.020  1.667
 R2S  C20  C21  aromatic  1.393  0.020  1.393
 R2S  C21  S22  aromatic  1.732  0.020  1.732
 R2S  C14  S22  aromatic  1.734  0.020  1.734
 R2S  C14  S11  single    1.741  0.020  1.741
 R2S  S11  O12  double    1.443  0.020  1.443
 R2S  S11  O13  double    1.448  0.020  1.448
 R2S  C03  H1   single    0.930  0.020  1.080
 R2S  C06  H2   single    0.930  0.020  1.080
 R2S  C07  H3   single    0.930  0.020  1.080
 R2S  N10  H4   single    0.890  0.020  1.040
 R2S  C15  H5   single    0.930  0.020  1.080
 R2S  C17  H6   single    0.930  0.020  1.080
 R2S  C18  H7   single    0.930  0.020  1.080
 R2S  C19  H8   single    0.930  0.020  1.080
 R2S  C20  H9   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
 R2S  C07  C02  C03  122.18  3.000
 R2S  C03  C02  CL1  118.89  3.000
 R2S  C07  C02  CL1  118.93  3.000
 R2S  H1   C03  C04  121.74  3.000
 R2S  H1   C03  C02  121.36  3.000
 R2S  C04  C03  C02  116.90  3.000
 R2S  S23  C04  C05  109.74  3.000
 R2S  S23  C04  C03  127.99  3.000
 R2S  C05  C04  C03  122.27  3.000
 R2S  N08  C05  C06  125.67  3.000
 R2S  N08  C05  C04  114.99  3.000
 R2S  C06  C05  C04  119.34  3.000
 R2S  H2   C06  C07  120.52  3.000
 R2S  H2   C06  C05  120.24  3.000
 R2S  C07  C06  C05  119.24  3.000
 R2S  H3   C07  C06  119.98  3.000
 R2S  H3   C07  C02  119.95  3.000
 R2S  C06  C07  C02  120.07  3.000
 R2S  C09  N08  C05  110.67  3.000
 R2S  S23  C09  N10  122.14  3.000
 R2S  N10  C09  N08  121.05  3.000
 R2S  S23  C09  N08  116.74  3.000
 R2S  H4   N10  S11  114.71  3.000
 R2S  H4   N10  C09  114.04  3.000
 R2S  S11  N10  C09  124.52  3.000
 R2S  C14  S11  O13  107.64  3.000
 R2S  O13  S11  O12  122.54  3.000
 R2S  C14  S11  O12  108.62  3.000
 R2S  O13  S11  N10  105.56  3.000
 R2S  O12  S11  N10  105.40  3.000
 R2S  C14  S11  N10  105.93  3.000
 R2S  S22  C14  C15  114.57  3.000
 R2S  S22  C14  S11  120.03  3.000
 R2S  C15  C14  S11  125.36  3.000
 R2S  H5   C15  C16  124.06  3.000
 R2S  H5   C15  C14  124.51  3.000
 R2S  C16  C15  C14  111.43  3.000
 R2S  C21  C16  C17  119.35  3.000
 R2S  C21  C16  C15  112.05  3.000
 R2S  C17  C16  C15  128.59  3.000
 R2S  H6   C17  C18  121.01  3.000
 R2S  H6   C17  C16  119.90  3.000
 R2S  C18  C17  C16  119.09  3.000
 R2S  H7   C18  C19  119.34  3.000
 R2S  H7   C18  C17  119.90  3.000
 R2S  C19  C18  C17  120.76  3.000
 R2S  H8   C19  C20  119.29  3.000
 R2S  H8   C19  C18  119.39  3.000
 R2S  C20  C19  C18  121.32  3.000
 R2S  H9   C20  C21  121.18  3.000
 R2S  H9   C20  C19  120.98  3.000
 R2S  C21  C20  C19  117.84  3.000
 R2S  S22  C21  C20  126.39  3.000
 R2S  S22  C21  C16  111.97  3.000
 R2S  C20  C21  C16  121.64  3.000
 R2S  C21  S22  C14   89.98  3.000
 R2S  C09  S23  C04   87.85  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
 R2S  CONST_01  C05  C06  C07  C02    0.00   0.0  0
 R2S  CONST_02  C05  C04  C03  C02    0.00   0.0  0
 R2S  CONST_03  S23  C04  C03  C02  180.00   0.0  0
 R2S  CONST_04  C06  C07  C02  C03    0.00   0.0  0
 R2S  CONST_05  C06  C05  C04  C03    0.00   0.0  0
 R2S  CONST_06  N08  C05  C04  C03  180.00   0.0  0
 R2S  CONST_07  C09  S23  C04  C03  180.00   0.0  0
 R2S  CONST_08  C07  C02  C03  C04    0.00   0.0  0
 R2S  CONST_09  C07  C06  C05  C04    0.00   0.0  0
 R2S  CONST_10  C09  N08  C05  C04    0.00   0.0  0
 R2S  CONST_11  N08  C09  S23  C04    0.00   0.0  0
 R2S  CONST_12  C09  S23  C04  C05    0.00   0.0  0
 R2S  CONST_13  S23  C09  N08  C05    0.00   0.0  0
 R2S  CONST_14  S23  C04  C05  C06  180.00   0.0  0
 R2S  CONST_15  C09  N08  C05  C06  180.00   0.0  0
 R2S  CONST_16  N08  C05  C06  C07  180.00   0.0  0
 R2S  CONST_17  S23  C04  C05  N08    0.00   0.0  0
 R2S  CONST_18  C17  C16  C15  C14  180.00   0.0  0
 R2S  CONST_19  C21  C16  C15  C14    0.00   0.0  0
 R2S  CONST_20  C16  C21  S22  C14    0.00   0.0  0
 R2S  CONST_21  C20  C21  S22  C14  180.00   0.0  0
 R2S  CONST_22  C18  C17  C16  C15  180.00   0.0  0
 R2S  CONST_23  C20  C21  C16  C15  180.00   0.0  0
 R2S  CONST_24  S22  C21  C16  C15    0.00   0.0  0
 R2S  CONST_25  C21  S22  C14  C15    0.00   0.0  0
 R2S  CONST_26  C19  C18  C17  C16    0.00   0.0  0
 R2S  CONST_27  S22  C14  C15  C16    0.00   0.0  0
 R2S  CONST_28  C19  C20  C21  C16    0.00   0.0  0
 R2S  CONST_29  C20  C19  C18  C17    0.00   0.0  0
 R2S  CONST_30  C20  C21  C16  C17    0.00   0.0  0
 R2S  CONST_31  S22  C21  C16  C17  180.00   0.0  0
 R2S  CONST_32  C21  C16  C17  C18    0.00   0.0  0
 R2S  CONST_33  C21  C20  C19  C18    0.00   0.0  0
 R2S  CONST_34  S22  C21  C20  C19  180.00   0.0  0
 R2S  CONST_35  C06  C07  C02  CL1  180.00   0.0  0
 R2S  CONST_36  C04  C03  C02  CL1  180.00   0.0  0
 R2S  CONST_37  N10  C09  S23  C04  180.00   0.0  0
 R2S  CONST_38  N10  C09  N08  C05  180.00   0.0  0
 R2S  CONST_39  C16  C15  C14  S11  180.00   0.0  0
 R2S  CONST_40  C21  S22  C14  S11  180.00   0.0  0
 R2S  CONST_41  H2   C06  C07  C02  180.00   0.0  0
 R2S  CONST_42  H3   C07  C02  C03  180.00   0.0  0
 R2S  CONST_43  H1   C03  C04  C05  180.00   0.0  0
 R2S  CONST_44  H6   C17  C16  C15    0.00   0.0  0
 R2S  CONST_45  H7   C18  C17  C16  180.00   0.0  0
 R2S  CONST_46  H9   C20  C21  C16  180.00   0.0  0
 R2S  CONST_47  H8   C19  C18  C17  180.00   0.0  0
 R2S  CONST_48  H5   C15  C16  C17    0.00   0.0  0
 R2S  CONST_51  H4   N10  C09  N08    0.00   0.0  0
 R2S  Var_01    C14  S11  N10  C09   71.65  30.0  3
 R2S  Var_02    C15  C14  S11  N10   93.93  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
 R2S  plan-1  CL1  0.020
 R2S  plan-1  C02  0.020
 R2S  plan-1  C03  0.020
 R2S  plan-1  C04  0.020
 R2S  plan-1  C05  0.020
 R2S  plan-1  C06  0.020
 R2S  plan-1  C07  0.020
 R2S  plan-1  N08  0.020
 R2S  plan-1  C09  0.020
 R2S  plan-1  N10  0.020
 R2S  plan-1  S23  0.020
 R2S  plan-1  H1   0.020
 R2S  plan-1  H2   0.020
 R2S  plan-1  H3   0.020
 R2S  plan-2  S11  0.020
 R2S  plan-2  C14  0.020
 R2S  plan-2  C15  0.020
 R2S  plan-2  C16  0.020
 R2S  plan-2  C17  0.020
 R2S  plan-2  C18  0.020
 R2S  plan-2  C19  0.020
 R2S  plan-2  C20  0.020
 R2S  plan-2  C21  0.020
 R2S  plan-2  S22  0.020
 R2S  plan-2  H5   0.020
 R2S  plan-2  H6   0.020
 R2S  plan-2  H7   0.020
 R2S  plan-2  H8   0.020
 R2S  plan-2  H9   0.020
 R2S  plan-3  C09  0.020
 R2S  plan-3  N10  0.020
 R2S  plan-3  S11  0.020
 R2S  plan-3  H4   0.020

