# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 14:09:58 2020
#   Inital geometry file: a 89 line input string
#   Ligand name: 3-[(4-carboxy-2-hydroxyphenyl)sulfamoyl]thiophene-2-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1sccc1[S](=O)(=O)Nc2ccc(cc2O)C(O)=O
#
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
 HTC  HTC  '3-[(4-carboxy-2-hydroxyphenyl)sulfamoyl]thiophene-2-carboxylic acid'  ligand  31  22  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_HTC
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
 HTC  N1   N  NC1   0  -0.790  -2.1042  3.9410  74.7495
 HTC  S13  S  S     0   1.363  -3.2483  5.0907  74.4283
 HTC  O17  O  OS    0  -0.630  -3.1920  6.0623  75.5016
 HTC  O16  O  OS    0  -0.635  -4.4843  4.3980  74.1348
 HTC  C15  C  CR5   0  -0.098  -2.7102  5.9548  72.9713
 HTC  C19  C  CR15  0  -0.152  -2.3940  7.3300  73.0300
 HTC  C22  C  CR15  0  -0.441  -2.0520  7.8224  71.8041
 HTC  S20  S  S2    0   0.349  -2.1169  6.6366  70.5907
 HTC  C18  C  CR5   0  -0.327  -2.6004  5.4294  71.7044
 HTC  C21  C  C     0   0.540  -2.7929  4.0451  71.2561
 HTC  O24  O  OH1   0  -0.587  -2.8297  3.9660  69.9393
 HTC  O23  O  O     0  -0.432  -2.8861  3.1014  72.0031
 HTC  C2   C  CR6   0   0.173  -0.8316  4.3798  75.1945
 HTC  C4   C  CR6   0   0.389  -0.6105  4.5301  76.5687
 HTC  C6   C  CR16  0  -0.404   0.6440  4.9356  77.0068
 HTC  C7   C  CR6   0  -0.069   1.6698  5.1777  76.0995
 HTC  C5   C  CR16  0  -0.291   1.4512  5.0164  74.7345
 HTC  C3   C  CR16  0  -0.237   0.1977  4.6246  74.2965
 HTC  O1   O  OH1   0  -0.603  -1.6166  4.2544  77.4043
 HTC  C    C  C     0   0.542   2.9866  5.6001  76.6455
 HTC  O    O  OH1   0  -0.591   3.9005  5.7793  75.7046
 HTC  O25  O  O     0  -0.433   3.2027  5.7627  77.8220
 HTC  HN1  H  HNC1  0   0.431  -2.0926  3.2154  74.0372
 HTC  H19  H  HCR5  0   0.303  -2.4178  7.9294  73.9265
 HTC  H22  H  HCR5  0   0.325  -1.7636  8.8338  71.5628
 HTC  H24  H  HOH1  0   0.502  -2.9144  3.0439  69.6506
 HTC  H6   H  HCR6  0   0.286   0.8262  5.0518  78.0688
 HTC  H5   H  HCR6  0   0.272   2.2332  5.1939  74.0111
 HTC  H3   H  HCR6  0   0.272   0.0171  4.4953  73.2366
 HTC  HO1  H  HOH1  0   0.481  -1.3386  4.3803  78.3189
 HTC  HO   H  HOH1  0   0.490   4.7382  6.0593  76.1032

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
 HTC  N1   S13  single    1.653  0.020  1.653
 HTC  N1   C2   single    1.418  0.020  1.418
 HTC  N1   HN1  single    0.890  0.020  1.040
 HTC  S13  O17  double    1.449  0.020  1.449
 HTC  S13  O16  double    1.447  0.020  1.447
 HTC  S13  C15  single    1.777  0.020  1.777
 HTC  C15  C19  aromatic  1.412  0.020  1.412
 HTC  C15  C18  aromatic  1.376  0.020  1.376
 HTC  C19  C22  aromatic  1.365  0.020  1.365
 HTC  C19  H19  single    0.930  0.020  1.080
 HTC  C22  S20  aromatic  1.698  0.020  1.698
 HTC  C22  H22  single    0.930  0.020  1.080
 HTC  S20  C18  aromatic  1.712  0.020  1.712
 HTC  C18  C21  single    1.468  0.020  1.468
 HTC  C21  O24  single    1.320  0.020  1.320
 HTC  C21  O23  double    1.207  0.020  1.207
 HTC  O24  H24  single    0.850  0.020  0.980
 HTC  C2   C4   aromatic  1.400  0.020  1.400
 HTC  C2   C3   aromatic  1.388  0.020  1.388
 HTC  C4   C6   aromatic  1.389  0.020  1.389
 HTC  C4   O1   single    1.337  0.020  1.337
 HTC  C6   C7   aromatic  1.391  0.020  1.391
 HTC  C6   H6   single    0.930  0.020  1.080
 HTC  C7   C5   aromatic  1.392  0.020  1.392
 HTC  C7   C    single    1.487  0.020  1.487
 HTC  C5   C3   aromatic  1.384  0.020  1.384
 HTC  C5   H5   single    0.930  0.020  1.080
 HTC  C3   H3   single    0.930  0.020  1.080
 HTC  O1   HO1  single    0.850  0.020  0.980
 HTC  C    O    single    1.324  0.020  1.324
 HTC  C    O25  double    1.207  0.020  1.207
 HTC  O    HO   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
 HTC  HN1  N1   C2   115.49  3.000
 HTC  HN1  N1   S13  111.59  3.000
 HTC  C2   N1   S13  117.83  3.000
 HTC  C15  S13  O16  108.97  3.000
 HTC  C15  S13  O17  105.63  3.000
 HTC  O16  S13  O17  120.30  3.000
 HTC  C15  S13  N1   106.73  3.000
 HTC  O16  S13  N1   107.31  3.000
 HTC  O17  S13  N1   107.19  3.000
 HTC  C18  C15  C19  113.09  3.000
 HTC  C18  C15  S13  126.39  3.000
 HTC  C19  C15  S13  120.47  3.000
 HTC  H19  C19  C22  123.48  3.000
 HTC  H19  C19  C15  124.80  3.000
 HTC  C22  C19  C15  111.72  3.000
 HTC  H22  C22  S20  120.33  3.000
 HTC  H22  C22  C19  127.31  3.000
 HTC  S20  C22  C19  112.36  3.000
 HTC  C18  S20  C22   92.20  3.000
 HTC  C21  C18  S20  120.22  3.000
 HTC  C21  C18  C15  129.12  3.000
 HTC  S20  C18  C15  110.62  3.000
 HTC  O23  C21  O24  124.65  3.000
 HTC  O23  C21  C18  123.94  3.000
 HTC  O24  C21  C18  111.40  3.000
 HTC  H24  O24  C21  110.88  3.000
 HTC  C3   C2   C4   119.94  3.000
 HTC  C3   C2   N1   121.15  3.000
 HTC  C4   C2   N1   118.88  3.000
 HTC  O1   C4   C6   122.88  3.000
 HTC  O1   C4   C2   118.21  3.000
 HTC  C6   C4   C2   118.91  3.000
 HTC  H6   C6   C7   119.78  3.000
 HTC  H6   C6   C4   119.47  3.000
 HTC  C7   C6   C4   120.74  3.000
 HTC  C    C7   C5   122.15  3.000
 HTC  C    C7   C6   117.59  3.000
 HTC  C5   C7   C6   120.26  3.000
 HTC  H5   C5   C3   119.36  3.000
 HTC  H5   C5   C7   121.61  3.000
 HTC  C3   C5   C7   119.03  3.000
 HTC  H3   C3   C5   119.64  3.000
 HTC  H3   C3   C2   119.24  3.000
 HTC  C5   C3   C2   121.12  3.000
 HTC  HO1  O1   C4   110.43  3.000
 HTC  O25  C    O    123.43  3.000
 HTC  O25  C    C7   123.69  3.000
 HTC  O    C    C7   112.89  3.000
 HTC  HO   O    C    110.10  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
 HTC  CONST_01  S20  C22  C19  C15     0.00   0.0  0
 HTC  CONST_02  C22  S20  C18  C15     0.00   0.0  0
 HTC  CONST_03  S20  C18  C15  C19     0.00   0.0  0
 HTC  CONST_04  C18  S20  C22  C19     0.00   0.0  0
 HTC  CONST_05  C18  C15  C19  C22     0.00   0.0  0
 HTC  CONST_06  C7   C6   C4   C2      0.00   0.0  0
 HTC  CONST_07  C7   C5   C3   C2      0.00   0.0  0
 HTC  CONST_08  C5   C3   C2   C4      0.00   0.0  0
 HTC  CONST_09  C5   C7   C6   C4      0.00   0.0  0
 HTC  CONST_10  C3   C2   C4   C6      0.00   0.0  0
 HTC  CONST_11  C3   C5   C7   C6      0.00   0.0  0
 HTC  CONST_12  C6   C4   C2   N1    180.00   0.0  0
 HTC  CONST_13  C5   C3   C2   N1    180.00   0.0  0
 HTC  CONST_14  C22  C19  C15  S13   180.00   0.0  0
 HTC  CONST_15  S20  C18  C15  S13   180.00   0.0  0
 HTC  CONST_16  C21  C18  C15  C19   180.00   0.0  0
 HTC  CONST_17  C21  C18  S20  C22   180.00   0.0  0
 HTC  CONST_18  C    C7   C6   C4    180.00   0.0  0
 HTC  CONST_19  O1   C4   C6   C7    180.00   0.0  0
 HTC  CONST_20  O1   C4   C2   C3    180.00   0.0  0
 HTC  CONST_21  C    C7   C5   C3    180.00   0.0  0
 HTC  CONST_22  H22  C22  C19  C15   180.00   0.0  0
 HTC  CONST_23  H19  C19  C22  S20   180.00   0.0  0
 HTC  CONST_24  H6   C6   C4   C2    180.00   0.0  0
 HTC  CONST_25  H5   C5   C3   C2    180.00   0.0  0
 HTC  CONST_26  H3   C3   C2   C4    180.00   0.0  0
 HTC  CONST_30  H24  O24  C21  C18   180.00   0.0  0
 HTC  CONST_31  HO   O    C    C7    180.00   0.0  0
 HTC  Var_01    C19  C15  S13  N1   -116.49  30.0  2
 HTC  Var_02    C2   N1   S13  C15    69.30  30.0  2
 HTC  Var_03    O24  C21  C18  C15   169.04  30.0  2
 HTC  Var_04    O    C    C7   C6    178.75  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
 HTC  plan-1  S13  0.020
 HTC  plan-1  C15  0.020
 HTC  plan-1  C19  0.020
 HTC  plan-1  C22  0.020
 HTC  plan-1  S20  0.020
 HTC  plan-1  C18  0.020
 HTC  plan-1  C21  0.020
 HTC  plan-1  H19  0.020
 HTC  plan-1  H22  0.020
 HTC  plan-2  N1   0.020
 HTC  plan-2  C2   0.020
 HTC  plan-2  C4   0.020
 HTC  plan-2  C6   0.020
 HTC  plan-2  C7   0.020
 HTC  plan-2  C5   0.020
 HTC  plan-2  C3   0.020
 HTC  plan-2  O1   0.020
 HTC  plan-2  C    0.020
 HTC  plan-2  H6   0.020
 HTC  plan-2  H5   0.020
 HTC  plan-2  H3   0.020
 HTC  plan-3  N1   0.020
 HTC  plan-3  S13  0.020
 HTC  plan-3  C2   0.020
 HTC  plan-3  HN1  0.020
 HTC  plan-4  C18  0.020
 HTC  plan-4  C21  0.020
 HTC  plan-4  O24  0.020
 HTC  plan-4  O23  0.020
 HTC  plan-4  H24  0.020
 HTC  plan-5  C7   0.020
 HTC  plan-5  C    0.020
 HTC  plan-5  O    0.020
 HTC  plan-5  O25  0.020
 HTC  plan-5  HO   0.020

