# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 07:06:28 2020
#   Inital geometry file: a 86 line input string
#   Ligand name: N-(6-chloro-1,3-benzothiazol-2-yl)-1-benzothiophene-3-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Clc1ccc2nc(N[S](=O)(=O)c3csc4ccccc34)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
 R1S  R1S  N-(6-chloro-1,3-benzothiazol-2-yl)-1-benzothiophene-3-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 OK
;

data_comp_R1S
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
 R1S  CL1  CL  CL    0  -0.120  -6.3042  -1.1486   0.4993
 R1S  C02  C   CR6   0  -0.053  -4.8285  -0.4520  -0.0825
 R1S  C03  C   CR16  0  -0.237  -3.8616  -0.0740   0.8316
 R1S  C04  C   CR56  0  -0.237  -2.6994   0.4835   0.3207
 R1S  C05  C   CR56  0   0.363  -2.4927   0.6573  -1.0548
 R1S  C06  C   CR16  0  -0.312  -3.4875   0.2655  -1.9475
 R1S  C07  C   CR16  0  -0.213  -4.6546  -0.2888  -1.4577
 R1S  N08  N   N     0  -0.426  -1.2800   1.2050  -1.3960
 R1S  C09  C   CR5   0   0.312  -0.5880   1.4597  -0.3452
 R1S  N10  N   NC1   0  -0.805   0.6499   2.0507  -0.4242
 R1S  S11  S   S     0   1.364   1.8426   1.8972   0.7331
 R1S  O12  O   OS    0  -0.617   2.9303   2.7189   0.2531
 R1S  O13  O   OS    0  -0.616   1.2034   2.1537   2.0074
 R1S  C14  C   CR5   0  -0.154   2.2982   0.2147   0.6841
 R1S  C15  C   CR15  0  -0.458   1.9771  -0.6325   1.6932
 R1S  S16  S   S2    0   0.290   2.4850  -2.2356   1.3854
 R1S  C17  C   CR56  0  -0.231   3.1485  -1.7860  -0.1550
 R1S  C18  C   CR16  0  -0.262   3.7755  -2.6367  -1.0605
 R1S  C19  C   CR16  0  -0.262   4.2365  -2.0972  -2.2444
 R1S  C20  C   CR16  0  -0.241   4.0811  -0.7333  -2.5184
 R1S  C21  C   CR16  0  -0.335   3.4648   0.1104  -1.6180
 R1S  C22  C   CR56  0   0.283   2.9830  -0.4153  -0.4139
 R1S  S23  S   S2    0   0.242  -1.3213   1.0673   1.1979
 R1S  H1   H   HCR6  0   0.298  -4.0107  -0.2046   1.8945
 R1S  H2   H   HCR6  0   0.279  -3.3448   0.3930  -3.0121
 R1S  H3   H   HCR6  0   0.285  -5.4338  -0.5973  -2.1408
 R1S  H4   H   HNC1  0   0.446   0.9598   2.2844  -1.3623
 R1S  H5   H   HCR5  0   0.336   1.4645  -0.3946   2.6132
 R1S  H6   H   HCR6  0   0.280   3.8966  -3.6894  -0.8427
 R1S  H7   H   HCR6  0   0.272   4.7257  -2.7357  -2.9675
 R1S  H8   H   HCR6  0   0.271   4.4551  -0.3325  -3.4506
 R1S  H9   H   HCR6  0   0.259   3.3727   1.1630  -1.8469

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
 R1S  CL1  C02  single    1.732  0.020  1.732
 R1S  C07  C02  aromatic  1.396  0.020  1.396
 R1S  C07  C06  aromatic  1.382  0.020  1.382
 R1S  C02  C03  aromatic  1.383  0.020  1.383
 R1S  C06  C05  aromatic  1.393  0.020  1.393
 R1S  C03  C04  aromatic  1.387  0.020  1.387
 R1S  C05  C04  aromatic  1.402  0.020  1.402
 R1S  C05  N08  aromatic  1.374  0.020  1.374
 R1S  C04  S23  aromatic  1.735  0.020  1.735
 R1S  C19  C20  aromatic  1.400  0.020  1.400
 R1S  C19  C18  aromatic  1.380  0.020  1.380
 R1S  C20  C21  aromatic  1.379  0.020  1.379
 R1S  N08  C09  aromatic  1.284  0.020  1.284
 R1S  C18  C17  aromatic  1.392  0.020  1.392
 R1S  C21  C22  aromatic  1.399  0.020  1.399
 R1S  S23  C09  aromatic  1.753  0.020  1.753
 R1S  C09  N10  single    1.374  0.020  1.374
 R1S  C17  C22  aromatic  1.405  0.020  1.405
 R1S  C17  S16  aromatic  1.737  0.020  1.737
 R1S  C22  C14  aromatic  1.439  0.020  1.439
 R1S  O12  S11  double    1.445  0.020  1.445
 R1S  N10  S11  single    1.669  0.020  1.669
 R1S  C14  S11  single    1.744  0.020  1.744
 R1S  C14  C15  aromatic  1.356  0.020  1.356
 R1S  S16  C15  aromatic  1.710  0.020  1.710
 R1S  S11  O13  double    1.449  0.020  1.449
 R1S  C03  H1   single    0.930  0.020  1.080
 R1S  C06  H2   single    0.930  0.020  1.080
 R1S  C07  H3   single    0.930  0.020  1.080
 R1S  N10  H4   single    0.890  0.020  1.040
 R1S  C15  H5   single    0.930  0.020  1.080
 R1S  C18  H6   single    0.930  0.020  1.080
 R1S  C19  H7   single    0.930  0.020  1.080
 R1S  C20  H8   single    0.930  0.020  1.080
 R1S  C21  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
 R1S  C07  C02  C03  122.15  3.000
 R1S  C03  C02  CL1  118.90  3.000
 R1S  C07  C02  CL1  118.95  3.000
 R1S  H1   C03  C04  121.76  3.000
 R1S  H1   C03  C02  121.35  3.000
 R1S  C04  C03  C02  116.89  3.000
 R1S  S23  C04  C05  109.71  3.000
 R1S  S23  C04  C03  127.94  3.000
 R1S  C05  C04  C03  122.35  3.000
 R1S  N08  C05  C06  125.70  3.000
 R1S  N08  C05  C04  115.05  3.000
 R1S  C06  C05  C04  119.25  3.000
 R1S  H2   C06  C07  120.50  3.000
 R1S  H2   C06  C05  120.23  3.000
 R1S  C07  C06  C05  119.27  3.000
 R1S  H3   C07  C06  119.95  3.000
 R1S  H3   C07  C02  119.96  3.000
 R1S  C06  C07  C02  120.09  3.000
 R1S  C09  N08  C05  110.59  3.000
 R1S  S23  C09  N10  121.59  3.000
 R1S  N10  C09  N08  121.60  3.000
 R1S  S23  C09  N08  116.78  3.000
 R1S  H4   N10  S11  116.35  3.000
 R1S  H4   N10  C09  115.29  3.000
 R1S  S11  N10  C09  124.36  3.000
 R1S  C14  S11  O13  108.11  3.000
 R1S  O13  S11  O12  121.57  3.000
 R1S  C14  S11  O12  110.04  3.000
 R1S  O13  S11  N10  106.16  3.000
 R1S  C14  S11  N10  104.83  3.000
 R1S  O12  S11  N10  104.79  3.000
 R1S  C22  C14  C15  114.01  3.000
 R1S  C15  C14  S11  121.33  3.000
 R1S  C22  C14  S11  124.61  3.000
 R1S  H5   C15  S16  120.07  3.000
 R1S  H5   C15  C14  127.50  3.000
 R1S  S16  C15  C14  112.43  3.000
 R1S  C17  S16  C15   91.74  3.000
 R1S  C22  C17  C18  121.99  3.000
 R1S  C22  C17  S16  111.79  3.000
 R1S  C18  C17  S16  126.23  3.000
 R1S  H6   C18  C19  121.04  3.000
 R1S  H6   C18  C17  120.95  3.000
 R1S  C19  C18  C17  118.00  3.000
 R1S  H7   C19  C20  119.64  3.000
 R1S  H7   C19  C18  119.58  3.000
 R1S  C20  C19  C18  120.78  3.000
 R1S  H8   C20  C21  119.38  3.000
 R1S  H8   C20  C19  119.43  3.000
 R1S  C21  C20  C19  121.19  3.000
 R1S  H9   C21  C22  121.24  3.000
 R1S  H9   C21  C20  119.70  3.000
 R1S  C22  C21  C20  119.06  3.000
 R1S  C21  C22  C17  118.98  3.000
 R1S  C17  C22  C14  110.03  3.000
 R1S  C21  C22  C14  130.98  3.000
 R1S  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
 R1S  CONST_01  C05  C06  C07  C02    0.00   0.0  0
 R1S  CONST_02  C05  C04  C03  C02    0.00   0.0  0
 R1S  CONST_03  S23  C04  C03  C02  180.00   0.0  0
 R1S  CONST_04  C06  C07  C02  C03    0.00   0.0  0
 R1S  CONST_05  C06  C05  C04  C03    0.00   0.0  0
 R1S  CONST_06  N08  C05  C04  C03  180.00   0.0  0
 R1S  CONST_07  C09  S23  C04  C03  180.00   0.0  0
 R1S  CONST_08  C07  C02  C03  C04    0.00   0.0  0
 R1S  CONST_09  C07  C06  C05  C04    0.00   0.0  0
 R1S  CONST_10  C09  N08  C05  C04    0.00   0.0  0
 R1S  CONST_11  N08  C09  S23  C04    0.00   0.0  0
 R1S  CONST_12  C09  S23  C04  C05    0.00   0.0  0
 R1S  CONST_13  S23  C09  N08  C05    0.00   0.0  0
 R1S  CONST_14  S23  C04  C05  C06  180.00   0.0  0
 R1S  CONST_15  C09  N08  C05  C06  180.00   0.0  0
 R1S  CONST_16  N08  C05  C06  C07  180.00   0.0  0
 R1S  CONST_17  S23  C04  C05  N08    0.00   0.0  0
 R1S  CONST_18  C20  C21  C22  C14  180.00   0.0  0
 R1S  CONST_19  C18  C17  C22  C14  180.00   0.0  0
 R1S  CONST_20  S16  C17  C22  C14    0.00   0.0  0
 R1S  CONST_21  C17  S16  C15  C14    0.00   0.0  0
 R1S  CONST_22  C21  C22  C14  C15  180.00   0.0  0
 R1S  CONST_23  C17  C22  C14  C15    0.00   0.0  0
 R1S  CONST_24  C18  C17  S16  C15  180.00   0.0  0
 R1S  CONST_25  C22  C17  S16  C15    0.00   0.0  0
 R1S  CONST_26  C19  C18  C17  S16  180.00   0.0  0
 R1S  CONST_27  C21  C22  C17  S16  180.00   0.0  0
 R1S  CONST_28  C22  C14  C15  S16    0.00   0.0  0
 R1S  CONST_29  C20  C19  C18  C17    0.00   0.0  0
 R1S  CONST_30  C20  C21  C22  C17    0.00   0.0  0
 R1S  CONST_31  C21  C20  C19  C18    0.00   0.0  0
 R1S  CONST_32  C21  C22  C17  C18    0.00   0.0  0
 R1S  CONST_33  C22  C21  C20  C19    0.00   0.0  0
 R1S  CONST_34  C22  C17  C18  C19    0.00   0.0  0
 R1S  CONST_35  C06  C07  C02  CL1  180.00   0.0  0
 R1S  CONST_36  C04  C03  C02  CL1  180.00   0.0  0
 R1S  CONST_37  N10  C09  S23  C04  180.00   0.0  0
 R1S  CONST_38  N10  C09  N08  C05  180.00   0.0  0
 R1S  CONST_39  C21  C22  C14  S11    0.00   0.0  0
 R1S  CONST_40  C17  C22  C14  S11  180.00   0.0  0
 R1S  CONST_41  S16  C15  C14  S11  180.00   0.0  0
 R1S  CONST_42  H2   C06  C07  C02  180.00   0.0  0
 R1S  CONST_43  H3   C07  C02  C03  180.00   0.0  0
 R1S  CONST_44  H1   C03  C04  C05  180.00   0.0  0
 R1S  CONST_45  H9   C21  C22  C14    0.00   0.0  0
 R1S  CONST_46  H6   C18  C17  S16    0.00   0.0  0
 R1S  CONST_47  H7   C19  C18  C17  180.00   0.0  0
 R1S  CONST_48  H5   C15  S16  C17  180.00   0.0  0
 R1S  CONST_49  H8   C20  C19  C18  180.00   0.0  0
 R1S  CONST_52  H4   N10  C09  N08    0.00   0.0  0
 R1S  Var_01    C14  S11  N10  C09   66.16  30.0  3
 R1S  Var_02    C22  C14  S11  N10   68.30  30.0  3

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
 R1S  plan-1  CL1  0.020
 R1S  plan-1  C02  0.020
 R1S  plan-1  C03  0.020
 R1S  plan-1  C04  0.020
 R1S  plan-1  C05  0.020
 R1S  plan-1  C06  0.020
 R1S  plan-1  C07  0.020
 R1S  plan-1  N08  0.020
 R1S  plan-1  C09  0.020
 R1S  plan-1  N10  0.020
 R1S  plan-1  S23  0.020
 R1S  plan-1  H1   0.020
 R1S  plan-1  H2   0.020
 R1S  plan-1  H3   0.020
 R1S  plan-2  S11  0.020
 R1S  plan-2  C14  0.020
 R1S  plan-2  C15  0.020
 R1S  plan-2  S16  0.020
 R1S  plan-2  C17  0.020
 R1S  plan-2  C18  0.020
 R1S  plan-2  C19  0.020
 R1S  plan-2  C20  0.020
 R1S  plan-2  C21  0.020
 R1S  plan-2  C22  0.020
 R1S  plan-2  H5   0.020
 R1S  plan-2  H6   0.020
 R1S  plan-2  H7   0.020
 R1S  plan-2  H8   0.020
 R1S  plan-2  H9   0.020
 R1S  plan-3  C09  0.020
 R1S  plan-3  N10  0.020
 R1S  plan-3  S11  0.020
 R1S  plan-3  H4   0.020

