# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 08:16:55 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  33  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  -0.261  -2.7129   1.2300  -0.0112
 18U  C6   C  CR16  0  -0.243  -4.0751   1.0445  -0.1497
 18U  C8   C  CR6   0  -0.092  -4.6726  -0.1435   0.2733
 18U  C9   C  C     0   0.532  -6.1380  -0.2965   0.1014
 18U  O10  O  O     0  -0.438  -6.8506   0.5557  -0.3731
 18U  O11  O  OH1   0  -0.593  -6.5908  -1.4689   0.5228
 18U  C7   C  CR16  0  -0.242  -3.8813  -1.1399   0.8376
 18U  C5   C  CR16  0  -0.292  -2.5145  -0.9467   0.9753
 18U  C3   C  CR6   0   0.113  -1.9190   0.2363   0.5580
 18U  C2   C  CH2   0  -0.367  -0.4408   0.4514   0.7325
 18U  N1   N  NC1   0  -0.721   0.1656   0.7750  -0.5548
 18U  S13  S  S     0   1.376   1.5785   1.6027  -0.5898
 18U  O16  O  OS    0  -0.639   1.9784   1.7247  -1.9763
 18U  O17  O  OS    0  -0.645   1.3937   2.7993   0.2127
 18U  C15  C  CR5   0  -0.099   2.7871   0.6310   0.2782
 18U  C19  C  CR15  0  -0.155   3.3803   1.1191   1.4640
 18U  C22  C  CR15  0  -0.441   4.3058   0.2494   1.9625
 18U  S20  S  S2    0   0.346   4.4620  -1.1443   1.0057
 18U  C18  C  CR5   0  -0.322   3.2716  -0.6003  -0.0994
 18U  C21  C  C     0   0.538   2.8768  -1.4485  -1.2316
 18U  O24  O  OH1   0  -0.590   3.6951  -2.4771  -1.3664
 18U  O23  O  O     0  -0.428   1.9194  -1.2383  -1.9345
 18U  H1   H  HCR6  0   0.262  -2.2621   2.1546  -0.3487
 18U  H2   H  HCR6  0   0.267  -4.6773   1.8286  -0.5886
 18U  H3   H  HOH1  0   0.488  -7.5486  -1.5225   0.3876
 18U  H4   H  HCR6  0   0.270  -4.3139  -2.0724   1.1723
 18U  H5   H  HCR6  0   0.266  -1.9091  -1.7307   1.4128
 18U  H6   H  HCH2  0   0.289  -0.2802   1.2863   1.4158
 18U  H7   H  HCH2  0   0.270   0.0183  -0.4330   1.1834
 18U  H8   H  HNC1  0   0.424   0.1665   0.0046  -1.2156
 18U  H9   H  HCR5  0   0.303   3.1400   2.0650   1.9233
 18U  H10  H  HCR5  0   0.324   4.9034   0.3696   2.8530
 18U  H11  H  HOH1  0   0.501   3.4033  -3.0569  -2.0868

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  double    1.206  0.020  1.206
 18U  S20  C22  aromatic  1.698  0.020  1.698
 18U  S20  C18  aromatic  1.713  0.020  1.713
 18U  C21  C18  single    1.469  0.020  1.469
 18U  C21  O24  single    1.321  0.020  1.321
 18U  C22  C19  aromatic  1.364  0.020  1.364
 18U  C18  C15  aromatic  1.376  0.020  1.376
 18U  C19  C15  aromatic  1.413  0.020  1.413
 18U  C15  S13  single    1.777  0.020  1.777
 18U  S13  O16  double    1.448  0.020  1.448
 18U  S13  N1   single    1.638  0.020  1.638
 18U  S13  O17  double    1.453  0.020  1.453
 18U  N1   C2   single    1.459  0.020  1.459
 18U  C2   C3   single    1.504  0.020  1.504
 18U  C3   C5   aromatic  1.389  0.020  1.389
 18U  C3   C4   aromatic  1.393  0.020  1.393
 18U  C5   C7   aromatic  1.387  0.020  1.387
 18U  C4   C6   aromatic  1.382  0.020  1.382
 18U  C7   C8   aromatic  1.392  0.020  1.392
 18U  C6   C8   aromatic  1.395  0.020  1.395
 18U  C8   C9   single    1.483  0.020  1.483
 18U  O10  C9   double    1.208  0.020  1.208
 18U  C9   O11  single    1.326  0.020  1.326
 18U  C4   H1   single    0.930  0.020  1.080
 18U  C6   H2   single    0.930  0.020  1.080
 18U  O11  H3   single    0.850  0.020  0.980
 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
 18U  O24  H11  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
 18U  H1   C4   C3   119.95  3.000
 18U  H1   C4   C6   119.60  3.000
 18U  C3   C4   C6   120.46  3.000
 18U  H2   C6   C8   120.12  3.000
 18U  H2   C6   C4   119.49  3.000
 18U  C8   C6   C4   120.40  3.000
 18U  C7   C8   C9   122.33  3.000
 18U  C9   C8   C6   118.40  3.000
 18U  C7   C8   C6   119.27  3.000
 18U  O11  C9   O10  123.18  3.000
 18U  O11  C9   C8   113.06  3.000
 18U  O10  C9   C8   123.75  3.000
 18U  H3   O11  C9   110.01  3.000
 18U  H4   C7   C5   118.92  3.000
 18U  H4   C7   C8   121.04  3.000
 18U  C5   C7   C8   120.04  3.000
 18U  H5   C5   C3   119.90  3.000
 18U  H5   C5   C7   119.35  3.000
 18U  C3   C5   C7   120.75  3.000
 18U  C2   C3   C5   120.56  3.000
 18U  C5   C3   C4   119.08  3.000
 18U  C2   C3   C4   120.36  3.000
 18U  H7   C2   H6   107.39  3.000
 18U  H7   C2   N1   111.62  3.000
 18U  H6   C2   N1   108.76  3.000
 18U  H7   C2   C3   110.17  3.000
 18U  H6   C2   C3   109.08  3.000
 18U  N1   C2   C3   109.74  3.000
 18U  H8   N1   S13  111.65  3.000
 18U  H8   N1   C2   113.98  3.000
 18U  S13  N1   C2   119.29  3.000
 18U  C15  S13  O17  105.49  3.000
 18U  O17  S13  O16  119.65  3.000
 18U  C15  S13  O16  109.02  3.000
 18U  O17  S13  N1   107.15  3.000
 18U  O16  S13  N1   107.53  3.000
 18U  C15  S13  N1   107.45  3.000
 18U  C18  C15  C19  113.05  3.000
 18U  C19  C15  S13  120.43  3.000
 18U  C18  C15  S13  126.50  3.000
 18U  H9   C19  C22  123.67  3.000
 18U  H9   C19  C15  124.53  3.000
 18U  C22  C19  C15  111.80  3.000
 18U  H10  C22  S20  120.37  3.000
 18U  H10  C22  C19  127.31  3.000
 18U  S20  C22  C19  112.32  3.000
 18U  C18  S20  C22   92.23  3.000
 18U  C21  C18  S20  120.05  3.000
 18U  C21  C18  C15  129.32  3.000
 18U  S20  C18  C15  110.60  3.000
 18U  O23  C21  O24  124.60  3.000
 18U  O24  C21  C18  111.21  3.000
 18U  O23  C21  C18  124.19  3.000
 18U  H11  O24  C21  110.78  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  CONST_26  H3   O11  C9   C8   180.00   0.0  0
 18U  CONST_27  H11  O24  C21  C18  180.00   0.0  0
 18U  Var_01    N1   C2   C3   C4   -56.14  30.0  3
 18U  Var_02    O10  C9   C8   C6    -0.77  30.0  2
 18U  Var_03    C18  C15  S13  N1    65.25  30.0  2
 18U  Var_04    O23  C21  C18  C15   -9.25  30.0  3
 18U  Var_05    S13  N1   C2   C3   156.44  30.0  1
 18U  Var_06    C15  S13  N1   C2    59.98  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-3  H3   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
 18U  plan-4  H11  0.020

