# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 21 14:49:10 2020
#   Inital geometry file: a 93 line input string
#   Ligand name: 3-[(4-carboxybenzyl)sulfamoyl]thiophene-2-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1ccc(CN[S](=O)(=O)c2ccsc2C(O)=O)cc1
#
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
 18U  18U  '3-[(4-carboxybenzyl)sulfamoyl]thiophene-2-carboxylic acid'  ligand  31  22  .  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_18U
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
 18U  C4   C  CR16   0  -0.282  -2.8890   1.5565   0.1590
 18U  C6   C  CR16   0  -0.276  -4.1390   0.9749   0.0074
 18U  C8   C  CR6    0  -0.107  -4.3237  -0.3905   0.2100
 18U  C9   C  C      0   0.396  -5.6996  -1.0256   0.0471
 18U  O10  O  O      0  -0.593  -6.6274  -0.2655  -0.2905
 18U  O11  O  OC    -1  -0.593  -5.7780  -2.2500   0.2641
 18U  C7   C  CR16   0  -0.278  -3.2192  -1.1590   0.5690
 18U  C5   C  CR16   0  -0.272  -1.9681  -0.5799   0.7212
 18U  C3   C  CR6    0   0.078  -1.7894   0.7860   0.5229
 18U  C2   C  CH2    0  -0.365  -0.4248   1.3999   0.6570
 18U  N1   N  NC1    0  -0.739   0.2469   1.3216  -0.6470
 18U  S13  S  S      0   1.363   1.8411   1.7157  -0.6815
 18U  O16  O  OS     0  -0.657   2.2771   1.6603  -2.0659
 18U  O17  O  OS     0  -0.669   2.0089   2.9611   0.0563
 18U  C15  C  CR5    0  -0.140   2.7015   0.4711   0.2369
 18U  C19  C  CR15   0  -0.164   3.5952   0.8290   1.2815
 18U  C22  C  CR15   0  -0.465   4.1910  -0.2660   1.8283
 18U  S20  S  S2     0   0.274   3.6706  -1.7118   1.0827
 18U  C18  C  CR5    0  -0.332   2.6277  -0.8805   0.0096
 18U  C21  C  C      0   0.448   1.8240  -1.7321  -0.9471
 18U  O24  O  OC    -1  -0.564   2.1258  -2.9331  -0.9452
 18U  O23  O  O      0  -0.574   0.9445  -1.1635  -1.6254
 18U  H1   H  HCR6   0   0.246  -2.7673   2.6216  -0.0009
 18U  H2   H  HCR6   0   0.243  -4.9860   1.5888  -0.2690
 18U  H4   H  HCR6   0   0.244  -3.3410  -2.2216   0.7314
 18U  H5   H  HCR6   0   0.242  -1.1211  -1.1951   1.0041
 18U  H6   H  HCH2   0   0.271  -0.5067   2.4456   0.9499
 18U  H7   H  HCH2   0   0.249   0.1355   0.8768   1.4410
 18U  H8   H  HNC1   0   0.429   0.1754   0.3854  -1.0750
 18U  H9   H  HCR5   0   0.286   3.7817   1.8413   1.6061
 18U  H10  H  HCR5   0   0.304   4.9077  -0.2847   2.6347

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
 18U  O23  C21  deloc     1.248  0.020  1.248
 18U  S20  C22  aromatic  1.708  0.020  1.708
 18U  S20  C18  aromatic  1.712  0.020  1.712
 18U  C21  C18  single    1.512  0.020  1.512
 18U  C21  O24  deloc     1.238  0.020  1.238
 18U  C22  C19  aromatic  1.361  0.020  1.361
 18U  C18  C15  aromatic  1.373  0.020  1.373
 18U  C19  C15  aromatic  1.421  0.020  1.421
 18U  C15  S13  single    1.770  0.020  1.770
 18U  S13  O16  double    1.452  0.020  1.452
 18U  S13  N1   single    1.642  0.020  1.642
 18U  S13  O17  double    1.457  0.020  1.457
 18U  N1   C2   single    1.469  0.020  1.469
 18U  C2   C3   single    1.502  0.020  1.502
 18U  C3   C5   aromatic  1.392  0.020  1.392
 18U  C3   C4   aromatic  1.391  0.020  1.391
 18U  C5   C7   aromatic  1.387  0.020  1.387
 18U  C4   C6   aromatic  1.387  0.020  1.387
 18U  C7   C8   aromatic  1.393  0.020  1.393
 18U  C6   C8   aromatic  1.393  0.020  1.393
 18U  C8   C9   single    1.524  0.020  1.524
 18U  O10  C9   deloc     1.246  0.020  1.246
 18U  C9   O11  deloc     1.246  0.020  1.246
 18U  C4   H1   single    0.930  0.020  1.080
 18U  C6   H2   single    0.930  0.020  1.080
 18U  C7   H4   single    0.930  0.020  1.080
 18U  C5   H5   single    0.930  0.020  1.080
 18U  C2   H6   single    0.970  0.020  1.090
 18U  C2   H7   single    0.970  0.020  1.090
 18U  N1   H8   single    0.890  0.020  1.040
 18U  C19  H9   single    0.930  0.020  1.080
 18U  C22  H10  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
 18U  H1   C4   C3   119.61  3.000
 18U  H1   C4   C6   119.81  3.000
 18U  C3   C4   C6   120.58  3.000
 18U  H2   C6   C8   119.32  3.000
 18U  H2   C6   C4   119.71  3.000
 18U  C8   C6   C4   120.98  3.000
 18U  C7   C8   C9   120.90  3.000
 18U  C9   C8   C6   120.84  3.000
 18U  C7   C8   C6   118.25  3.000
 18U  O11  C9   O10  126.86  3.000
 18U  O11  C9   C8   116.60  3.000
 18U  O10  C9   C8   116.55  3.000
 18U  H4   C7   C5   119.68  3.000
 18U  H4   C7   C8   119.43  3.000
 18U  C5   C7   C8   120.89  3.000
 18U  H5   C5   C3   119.58  3.000
 18U  H5   C5   C7   119.76  3.000
 18U  C3   C5   C7   120.66  3.000
 18U  C2   C3   C5   120.33  3.000
 18U  C5   C3   C4   118.64  3.000
 18U  C2   C3   C4   121.00  3.000
 18U  H7   C2   H6   107.71  3.000
 18U  H7   C2   N1   112.06  3.000
 18U  H6   C2   N1   108.92  3.000
 18U  H7   C2   C3   109.46  3.000
 18U  H6   C2   C3   110.37  3.000
 18U  N1   C2   C3   108.32  3.000
 18U  H8   N1   S13  106.04  3.000
 18U  H8   N1   C2   112.63  3.000
 18U  S13  N1   C2   116.72  3.000
 18U  C15  S13  O17  106.39  3.000
 18U  O17  S13  O16  118.72  3.000
 18U  C15  S13  O16  108.78  3.000
 18U  O17  S13  N1   107.83  3.000
 18U  O16  S13  N1   107.59  3.000
 18U  C15  S13  N1   106.99  3.000
 18U  C18  C15  C19  113.81  3.000
 18U  C19  C15  S13  120.68  3.000
 18U  C18  C15  S13  125.48  3.000
 18U  H9   C19  C22  123.92  3.000
 18U  H9   C19  C15  124.48  3.000
 18U  C22  C19  C15  111.60  3.000
 18U  H10  C22  S20  120.93  3.000
 18U  H10  C22  C19  127.22  3.000
 18U  S20  C22  C19  111.85  3.000
 18U  C18  S20  C22   92.76  3.000
 18U  C21  C18  S20  116.55  3.000
 18U  C21  C18  C15  133.47  3.000
 18U  S20  C18  C15  109.98  3.000
 18U  O23  C21  O24  127.92  3.000
 18U  O24  C21  C18  114.56  3.000
 18U  O23  C21  C18  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
 18U  CONST_01  C7   C5   C3   C4      0.00   0.0  0
 18U  CONST_02  C7   C8   C6   C4      0.00   0.0  0
 18U  CONST_03  C5   C3   C4   C6      0.00   0.0  0
 18U  CONST_04  C5   C7   C8   C6      0.00   0.0  0
 18U  CONST_05  C3   C5   C7   C8      0.00   0.0  0
 18U  CONST_06  C3   C4   C6   C8      0.00   0.0  0
 18U  CONST_07  C22  S20  C18  C15     0.00   0.0  0
 18U  CONST_08  S20  C22  C19  C15     0.00   0.0  0
 18U  CONST_09  C18  S20  C22  C19     0.00   0.0  0
 18U  CONST_10  S20  C18  C15  C19     0.00   0.0  0
 18U  CONST_11  C18  C15  C19  C22     0.00   0.0  0
 18U  CONST_12  C9   C8   C6   C4    180.00   0.0  0
 18U  CONST_13  C2   C3   C4   C6    180.00   0.0  0
 18U  CONST_14  C5   C7   C8   C9    180.00   0.0  0
 18U  CONST_15  C2   C3   C5   C7    180.00   0.0  0
 18U  CONST_16  S20  C18  C15  S13   180.00   0.0  0
 18U  CONST_17  C22  C19  C15  S13   180.00   0.0  0
 18U  CONST_18  C21  C18  C15  C19   180.00   0.0  0
 18U  CONST_19  C21  C18  S20  C22   180.00   0.0  0
 18U  CONST_20  H5   C5   C3   C4    180.00   0.0  0
 18U  CONST_21  H4   C7   C8   C6    180.00   0.0  0
 18U  CONST_22  H1   C4   C6   C8    180.00   0.0  0
 18U  CONST_23  H2   C6   C8   C7    180.00   0.0  0
 18U  CONST_24  H10  C22  C19  C15   180.00   0.0  0
 18U  CONST_25  H9   C19  C22  S20   180.00   0.0  0
 18U  Var_01    N1   C2   C3   C4    -89.78  30.0  2
 18U  Var_02    O10  C9   C8   C6      0.96  30.0  2
 18U  Var_03    C18  C15  S13  N1     54.30  30.0  2
 18U  Var_04    O23  C21  C18  C15    -7.20  30.0  2
 18U  Var_05    S13  N1   C2   C3   -170.55  30.0  2
 18U  Var_06    C15  S13  N1   C2     67.11  30.0  1

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
 18U  plan-1  S13  0.020
 18U  plan-1  C15  0.020
 18U  plan-1  C19  0.020
 18U  plan-1  C22  0.020
 18U  plan-1  S20  0.020
 18U  plan-1  C18  0.020
 18U  plan-1  C21  0.020
 18U  plan-1  H9   0.020
 18U  plan-1  H10  0.020
 18U  plan-2  C4   0.020
 18U  plan-2  C6   0.020
 18U  plan-2  C8   0.020
 18U  plan-2  C9   0.020
 18U  plan-2  C7   0.020
 18U  plan-2  C5   0.020
 18U  plan-2  C3   0.020
 18U  plan-2  C2   0.020
 18U  plan-2  H1   0.020
 18U  plan-2  H2   0.020
 18U  plan-2  H4   0.020
 18U  plan-2  H5   0.020
 18U  plan-3  C8   0.020
 18U  plan-3  C9   0.020
 18U  plan-3  O10  0.020
 18U  plan-3  O11  0.020
 18U  plan-4  C18  0.020
 18U  plan-4  C21  0.020
 18U  plan-4  O24  0.020
 18U  plan-4  O23  0.020

