# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 06:18:33 2020
#   Inital geometry file: a 78 line input string
#   Ligand name: 3-[(4-chlorophenyl)sulfamoyl]thiophene-2-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1sccc1[S](=O)(=O)Nc2ccc(Cl)cc2
#
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
 STC  STC  '3-[(4-chlorophenyl)sulfamoyl]thiophene-2-carboxylic acid'  ligand  26  19  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_STC
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
 STC  N1    N   NC1    0  -0.816   1.7720  -0.4737  -0.1247
 STC  C2    C   C      0   0.280   1.0585  -0.2162  -1.3207
 STC  C3    C   C1     0  -0.291   0.4299   1.0105  -1.5114
 STC  C4    C   C1     0  -0.262   1.0159  -1.1740  -2.3285
 STC  C5    C   C1     0  -0.210  -0.2343   1.2848  -2.6966
 STC  C6    C   C1     0  -0.215   0.3386  -0.9144  -3.5089
 STC  C7    C   C      0  -0.043  -0.2815   0.3136  -3.6838
 STC  CL8   CL  CL     0  -0.127  -1.1210   0.6411  -5.1643
 STC  S13   S   S      0   1.336   1.0635  -1.4752   0.9960
 STC  C15   C   CR5    0  -0.128  -0.3533  -0.6157   1.6038
 STC  O16   O   OS     0  -0.650   2.0275  -1.6297   2.0687
 STC  O17   O   OS     0  -0.647   0.5738  -2.6562   0.3049
 STC  C18   C   CR5    0  -0.332  -0.3382   0.6300   2.1798
 STC  C19   C   CR15   0  -0.163  -1.6370  -1.2230   1.5790
 STC  S20   S   S2     0   0.280  -1.9118   1.0484   2.7049
 STC  C21   C   C      0   0.450   0.7474   1.6580   2.4010
 STC  C22   C   CR15   0  -0.464  -2.5794  -0.4207   2.1453
 STC  O23   O   OC    -1  -0.558   0.4333   2.5897   3.1514
 STC  O24   O   O      0  -0.579   1.8312   1.4873   1.8031
 STC  HN11  H   HNC1   0   0.432   2.0277   0.3822   0.3959
 STC  H31   H   H      0   0.272   0.4610   1.7606  -0.7317
 STC  H41   H   H      0   0.275   1.5261  -2.1188  -2.2041
 STC  H51   H   H      0   0.284  -0.7163   2.2424  -2.8390
 STC  H61   H   H      0   0.283   0.3067  -1.6608  -4.2906
 STC  H191  H   HCR5   0   0.288  -1.8460  -2.1983   1.1665
 STC  H221  H   HCR5   0   0.306  -3.6318  -0.6303   2.2593

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
 STC  N1   C2    single    1.416  0.020  1.416
 STC  N1   S13   single    1.662  0.020  1.662
 STC  N1   HN11  single    0.890  0.020  1.040
 STC  C2   C3    aromatic  1.392  0.020  1.392
 STC  C2   C4    aromatic  1.391  0.020  1.391
 STC  C3   C5    aromatic  1.386  0.020  1.386
 STC  C3   H31   single    0.930  0.020  1.080
 STC  C4   C6    aromatic  1.385  0.020  1.385
 STC  C4   H41   single    0.930  0.020  1.080
 STC  C5   C7    aromatic  1.386  0.020  1.386
 STC  C5   H51   single    0.930  0.020  1.080
 STC  C6   C7    aromatic  1.387  0.020  1.387
 STC  C6   H61   single    0.930  0.020  1.080
 STC  C7   CL8   single    1.733  0.020  1.733
 STC  S13  C15   single    1.765  0.020  1.765
 STC  S13  O16   double    1.450  0.020  1.450
 STC  S13  O17   double    1.453  0.020  1.453
 STC  C15  C18   aromatic  1.373  0.020  1.373
 STC  C15  C19   aromatic  1.420  0.020  1.420
 STC  C18  S20   aromatic  1.711  0.020  1.711
 STC  C18  C21   single    1.511  0.020  1.511
 STC  C19  C22   aromatic  1.361  0.020  1.361
 STC  C19  H191  single    0.930  0.020  1.080
 STC  S20  C22   aromatic  1.708  0.020  1.708
 STC  C21  O23   deloc     1.237  0.020  1.237
 STC  C21  O24   deloc     1.249  0.020  1.249
 STC  C22  H221  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
 STC  HN11  N1   S13  105.36  3.000
 STC  HN11  N1   C2   113.53  3.000
 STC  S13   N1   C2   117.67  3.000
 STC  C4    C2   C3   119.59  3.000
 STC  C4    C2   N1   120.14  3.000
 STC  C3    C2   N1   120.24  3.000
 STC  H31   C3   C5   119.51  3.000
 STC  H31   C3   C2   119.94  3.000
 STC  C5    C3   C2   120.54  3.000
 STC  H41   C4   C6   119.51  3.000
 STC  H41   C4   C2   120.27  3.000
 STC  C6    C4   C2   120.22  3.000
 STC  H51   C5   C7   120.77  3.000
 STC  H51   C5   C3   120.09  3.000
 STC  C7    C5   C3   119.13  3.000
 STC  H61   C6   C7   120.46  3.000
 STC  H61   C6   C4   120.07  3.000
 STC  C7    C6   C4   119.47  3.000
 STC  CL8   C7   C6   119.44  3.000
 STC  CL8   C7   C5   119.52  3.000
 STC  C6    C7   C5   121.04  3.000
 STC  O17   S13  O16  119.28  3.000
 STC  O17   S13  C15  106.79  3.000
 STC  O16   S13  C15  109.31  3.000
 STC  O17   S13  N1   108.23  3.000
 STC  O16   S13  N1   106.24  3.000
 STC  C15   S13  N1   106.32  3.000
 STC  C19   C15  C18  113.91  3.000
 STC  C19   C15  S13  120.75  3.000
 STC  C18   C15  S13  125.28  3.000
 STC  C21   C18  S20  116.71  3.000
 STC  C21   C18  C15  133.36  3.000
 STC  S20   C18  C15  109.92  3.000
 STC  H191  C19  C22  123.88  3.000
 STC  H191  C19  C15  124.61  3.000
 STC  C22   C19  C15  111.50  3.000
 STC  C22   S20  C18   92.79  3.000
 STC  O24   C21  O23  127.84  3.000
 STC  O24   C21  C18  117.40  3.000
 STC  O23   C21  C18  114.76  3.000
 STC  H221  C22  S20  120.91  3.000
 STC  H221  C22  C19  127.21  3.000
 STC  S20   C22  C19  111.88  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
 STC  CONST_01  C7    C5   C3   C2      0.00   0.0  0
 STC  CONST_02  C7    C6   C4   C2      0.00   0.0  0
 STC  CONST_03  C6    C4   C2   C3      0.00   0.0  0
 STC  CONST_04  C6    C7   C5   C3      0.00   0.0  0
 STC  CONST_05  C5    C3   C2   C4      0.00   0.0  0
 STC  CONST_06  C5    C7   C6   C4      0.00   0.0  0
 STC  CONST_07  C22   S20  C18  C15     0.00   0.0  0
 STC  CONST_08  S20   C22  C19  C15     0.00   0.0  0
 STC  CONST_09  C22   C19  C15  C18     0.00   0.0  0
 STC  CONST_10  C19   C22  S20  C18     0.00   0.0  0
 STC  CONST_11  S20   C18  C15  C19     0.00   0.0  0
 STC  CONST_12  C5    C3   C2   N1    180.00   0.0  0
 STC  CONST_13  C6    C4   C2   N1    180.00   0.0  0
 STC  CONST_14  CL8   C7   C5   C3    180.00   0.0  0
 STC  CONST_15  CL8   C7   C6   C4    180.00   0.0  0
 STC  CONST_16  S20   C18  C15  S13   180.00   0.0  0
 STC  CONST_17  C22   C19  C15  S13   180.00   0.0  0
 STC  CONST_18  C21   C18  C15  C19   180.00   0.0  0
 STC  CONST_19  C22   S20  C18  C21   180.00   0.0  0
 STC  CONST_20  H51   C5   C3   C2    180.00   0.0  0
 STC  CONST_21  H61   C6   C4   C2    180.00   0.0  0
 STC  CONST_22  H41   C4   C2   C3    180.00   0.0  0
 STC  CONST_23  H31   C3   C2   C4    180.00   0.0  0
 STC  CONST_24  H221  C22  C19  C15   180.00   0.0  0
 STC  CONST_25  H191  C19  C15  C18   180.00   0.0  0
 STC  Var_01    C18   C15  S13  N1    -56.62  30.0  2
 STC  Var_02    C15   S13  N1   C2    -66.96  30.0  3
 STC  Var_03    O23   C21  C18  C15  -168.97  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
 STC  plan-1  S13   0.020
 STC  plan-1  C15   0.020
 STC  plan-1  C18   0.020
 STC  plan-1  C19   0.020
 STC  plan-1  S20   0.020
 STC  plan-1  C21   0.020
 STC  plan-1  C22   0.020
 STC  plan-1  H191  0.020
 STC  plan-1  H221  0.020
 STC  plan-2  N1    0.020
 STC  plan-2  C2    0.020
 STC  plan-2  C3    0.020
 STC  plan-2  C4    0.020
 STC  plan-2  C5    0.020
 STC  plan-2  C6    0.020
 STC  plan-2  C7    0.020
 STC  plan-2  CL8   0.020
 STC  plan-2  H31   0.020
 STC  plan-2  H41   0.020
 STC  plan-2  H51   0.020
 STC  plan-2  H61   0.020
 STC  plan-3  N1    0.020
 STC  plan-3  C2    0.020
 STC  plan-3  S13   0.020
 STC  plan-3  HN11  0.020
 STC  plan-4  C18   0.020
 STC  plan-4  C21   0.020
 STC  plan-4  O23   0.020
 STC  plan-4  O24   0.020

