# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 09:38:37 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  29  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  -0.802  -2.1649  4.0373  74.7355
 HTC  S13  S  S      0   1.342  -3.2647  5.2459  74.4768
 HTC  O17  O  OS     0  -0.650  -3.1498  6.2192  75.5497
 HTC  O16  O  OS     0  -0.659  -4.5435  4.5999  74.2396
 HTC  C15  C  CR5    0  -0.129  -2.7638  6.0674  72.9919
 HTC  C19  C  CR15   0  -0.165  -2.6030  7.4779  72.9609
 HTC  C22  C  CR15   0  -0.465  -2.2712  7.9169  71.7157
 HTC  S20  S  S2     0   0.276  -2.1603  6.6318  70.5968
 HTC  C18  C  CR5    0  -0.337  -2.5502  5.4585  71.7805
 HTC  C21  C  C      0   0.452  -2.5607  4.0184  71.3240
 HTC  O24  O  OC    -1  -0.558  -2.5209  3.8619  70.0979
 HTC  O23  O  O      0  -0.579  -2.5872  3.1326  72.2063
 HTC  C2   C  CR6    0   0.152  -0.8699  4.4249  75.1657
 HTC  C4   C  CR6    0   0.374  -0.6125  4.5445  76.5351
 HTC  C6   C  CR16   0  -0.440   0.6662  4.8880  76.9601
 HTC  C7   C  CR6    0  -0.088   1.6995  5.0952  76.0527
 HTC  C5   C  CR16   0  -0.323   1.4385  4.9593  74.6925
 HTC  C3   C  CR16   0  -0.252   0.1624  4.6367  74.2596
 HTC  O1   O  OH1    0  -0.616  -1.6190  4.3010  77.3922
 HTC  C    C  C      0   0.401   3.0958  5.4536  76.5513
 HTC  O    O  OC    -1  -0.592   3.9856  5.5537  75.6858
 HTC  O25  O  O      0  -0.591   3.2268  5.6118  77.7801
 HTC  HN1  H  HNC1   0   0.429  -2.1799  3.4605  73.8729
 HTC  H19  H  HCR5   0   0.286  -2.7258  8.1270  73.8145
 HTC  H22  H  HCR5   0   0.305  -2.0840  8.9350  71.4108
 HTC  H6   H  HCR6   0   0.260   0.8677  4.9856  78.0212
 HTC  H5   H  HCR6   0   0.243   2.2296  5.1099  73.9715
 HTC  H3   H  HCR6   0   0.251  -0.0412  4.5358  73.2002
 HTC  HO1  H  HOH1   0   0.473  -1.3063  4.3994  78.2984

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    1.654  0.020  1.654
 HTC  N1   C2   single    1.419  0.020  1.419
 HTC  N1   HN1  single    0.890  0.020  1.040
 HTC  S13  O17  double    1.453  0.020  1.453
 HTC  S13  O16  double    1.452  0.020  1.452
 HTC  S13  C15  single    1.769  0.020  1.769
 HTC  C15  C19  aromatic  1.420  0.020  1.420
 HTC  C15  C18  aromatic  1.373  0.020  1.373
 HTC  C19  C22  aromatic  1.361  0.020  1.361
 HTC  C19  H19  single    0.930  0.020  1.080
 HTC  C22  S20  aromatic  1.708  0.020  1.708
 HTC  C22  H22  single    0.930  0.020  1.080
 HTC  S20  C18  aromatic  1.712  0.020  1.712
 HTC  C18  C21  single    1.511  0.020  1.511
 HTC  C21  O24  deloc     1.237  0.020  1.237
 HTC  C21  O23  deloc     1.250  0.020  1.250
 HTC  C2   C4   aromatic  1.399  0.020  1.399
 HTC  C2   C3   aromatic  1.390  0.020  1.390
 HTC  C4   C6   aromatic  1.391  0.020  1.391
 HTC  C4   O1   single    1.344  0.020  1.344
 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    1.525  0.020  1.525
 HTC  C5   C3   aromatic  1.386  0.020  1.386
 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    deloc     1.245  0.020  1.245
 HTC  C    O25  deloc     1.246  0.020  1.246

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   114.66  3.000
 HTC  HN1  N1   S13  105.45  3.000
 HTC  C2   N1   S13  117.05  3.000
 HTC  C15  S13  O16  108.59  3.000
 HTC  C15  S13  O17  106.63  3.000
 HTC  O16  S13  O17  119.22  3.000
 HTC  C15  S13  N1   106.39  3.000
 HTC  O16  S13  N1   106.62  3.000
 HTC  O17  S13  N1   108.74  3.000
 HTC  C18  C15  C19  113.82  3.000
 HTC  C18  C15  S13  125.36  3.000
 HTC  C19  C15  S13  120.77  3.000
 HTC  H19  C19  C22  123.86  3.000
 HTC  H19  C19  C15  124.56  3.000
 HTC  C22  C19  C15  111.58  3.000
 HTC  H22  C22  S20  120.90  3.000
 HTC  H22  C22  C19  127.22  3.000
 HTC  S20  C22  C19  111.87  3.000
 HTC  C18  S20  C22   92.75  3.000
 HTC  C21  C18  S20  116.49  3.000
 HTC  C21  C18  C15  133.51  3.000
 HTC  S20  C18  C15  109.98  3.000
 HTC  O23  C21  O24  127.63  3.000
 HTC  O23  C21  C18  117.53  3.000
 HTC  O24  C21  C18  114.83  3.000
 HTC  C3   C2   C4   119.25  3.000
 HTC  C3   C2   N1   121.47  3.000
 HTC  C4   C2   N1   119.23  3.000
 HTC  O1   C4   C6   122.57  3.000
 HTC  O1   C4   C2   118.10  3.000
 HTC  C6   C4   C2   119.32  3.000
 HTC  H6   C6   C7   119.14  3.000
 HTC  H6   C6   C4   119.48  3.000
 HTC  C7   C6   C4   121.37  3.000
 HTC  C    C7   C5   120.94  3.000
 HTC  C    C7   C6   120.12  3.000
 HTC  C5   C7   C6   118.94  3.000
 HTC  H5   C5   C3   119.87  3.000
 HTC  H5   C5   C7   120.07  3.000
 HTC  C3   C5   C7   120.05  3.000
 HTC  H3   C3   C5   120.01  3.000
 HTC  H3   C3   C2   118.93  3.000
 HTC  C5   C3   C2   121.06  3.000
 HTC  HO1  O1   C4   109.77  3.000
 HTC  O25  C    O    126.88  3.000
 HTC  O25  C    C7   116.65  3.000
 HTC  O    C    C7   116.47  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  Var_01    C19  C15  S13  N1   -128.17  30.0  2
 HTC  Var_02    C2   N1   S13  C15    72.35  30.0  2
 HTC  Var_03    O24  C21  C18  C15   169.44  30.0  2
 HTC  Var_04    O    C    C7   C6    176.28  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-5  C7   0.020
 HTC  plan-5  C    0.020
 HTC  plan-5  O    0.020
 HTC  plan-5  O25  0.020

