# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 07:19:05 2020
#   Inital geometry file: a 52 line input string
#   Ligand name: 5-chloro-3-sulfamoylthiophene-2-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1cc(Cl)sc1C(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
 1U1  1U1  '5-chloro-3-sulfamoylthiophene-2-carboxylic acid'  ligand  17  13  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_1U1
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
 1U1  C01  C   CR15  0  -0.106  -1.0298   1.0783  -0.0186
 1U1  C02  C   CR5   0  -0.087   0.1983   0.3843   0.0168
 1U1  C03  C   CR5   0  -0.323   0.0585  -0.9800   0.0191
 1U1  S04  S   S2    0   0.399  -1.5971  -1.4293  -0.0200
 1U1  C05  C   CR5   0  -0.239  -2.0798   0.2089  -0.0380
 1U1  CL6  CL  CL    0  -0.037  -3.7271   0.6198  -0.0788
 1U1  C07  C   C     0   0.542   1.0976  -2.0139   0.0961
 1U1  O08  O   OH1   0  -0.591   0.5864  -3.2164  -0.0952
 1U1  O09  O   O     0  -0.426   2.2592  -1.7833   0.3200
 1U1  S10  S   S     0   1.368   1.7245   1.2948  -0.0638
 1U1  O11  O   OS    0  -0.634   2.4805   0.7690  -1.1844
 1U1  O12  O   OS    0  -0.654   1.3648   2.7032  -0.0595
 1U1  N13  N   NC2   0  -0.888   2.4103   0.9934   1.3944
 1U1  H1   H   HCR5  0   0.320  -1.1357   2.1519  -0.0316
 1U1  H2   H   HOH1  0   0.503   1.2657  -3.9026  -0.0040
 1U1  H3   H   HNC2  0   0.425   2.9519   0.1371   1.4215
 1U1  H4   H   HNC2  0   0.427   2.9371   1.7897   1.7378

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
 1U1  N13  S10  single    1.639  0.020  1.639
 1U1  O11  S10  double    1.450  0.020  1.450
 1U1  O12  S10  double    1.454  0.020  1.454
 1U1  S10  C02  single    1.779  0.020  1.779
 1U1  O09  C07  double    1.205  0.020  1.205
 1U1  C02  C03  aromatic  1.372  0.020  1.372
 1U1  C02  C01  aromatic  1.411  0.020  1.411
 1U1  C07  C03  single    1.468  0.020  1.468
 1U1  C07  O08  single    1.321  0.020  1.321
 1U1  C03  S04  aromatic  1.716  0.020  1.716
 1U1  C01  C05  aromatic  1.363  0.020  1.363
 1U1  C05  S04  aromatic  1.708  0.020  1.708
 1U1  C05  CL6  single    1.698  0.020  1.698
 1U1  C01  H1   single    0.930  0.020  1.080
 1U1  O08  H2   single    0.850  0.020  0.980
 1U1  N13  H3   single    0.890  0.020  1.040
 1U1  N13  H4   single    0.890  0.020  1.040

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
 1U1  H1   C01  C05  123.97  3.000
 1U1  H1   C01  C02  125.11  3.000
 1U1  C05  C01  C02  110.92  3.000
 1U1  S10  C02  C03  126.63  3.000
 1U1  C03  C02  C01  113.61  3.000
 1U1  S10  C02  C01  119.59  3.000
 1U1  C07  C03  S04  119.99  3.000
 1U1  S04  C03  C02  111.02  3.000
 1U1  C07  C03  C02  128.95  3.000
 1U1  C05  S04  C03   91.25  3.000
 1U1  CL6  C05  S04  120.43  3.000
 1U1  CL6  C05  C01  126.37  3.000
 1U1  S04  C05  C01  113.20  3.000
 1U1  O09  C07  O08  125.05  3.000
 1U1  O08  C07  C03  111.08  3.000
 1U1  O09  C07  C03  123.86  3.000
 1U1  H2   O08  C07  111.07  3.000
 1U1  N13  S10  O12  106.20  3.000
 1U1  O12  S10  O11  118.85  3.000
 1U1  N13  S10  O11  113.73  3.000
 1U1  O12  S10  C02  106.47  3.000
 1U1  O11  S10  C02  107.26  3.000
 1U1  N13  S10  C02  102.97  3.000
 1U1  H4   N13  H3   112.12  3.000
 1U1  H4   N13  S10  111.96  3.000
 1U1  H3   N13  S10  113.75  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
 1U1  CONST_01  S04  C03  C02  C01    0.00   0.0  0
 1U1  CONST_02  C03  S04  C05  C01    0.00   0.0  0
 1U1  CONST_03  C05  S04  C03  C02    0.00   0.0  0
 1U1  CONST_04  S04  C05  C01  C02    0.00   0.0  0
 1U1  CONST_05  C05  C01  C02  C03    0.00   0.0  0
 1U1  CONST_06  C07  C03  C02  C01  180.00   0.0  0
 1U1  CONST_07  CL6  C05  C01  C02  180.00   0.0  0
 1U1  CONST_08  CL6  C05  S04  C03  180.00   0.0  0
 1U1  CONST_09  S10  C02  C03  S04  180.00   0.0  0
 1U1  CONST_10  S10  C02  C01  C05  180.00   0.0  0
 1U1  CONST_11  C07  C03  S04  C05  180.00   0.0  0
 1U1  CONST_12  H1   C01  C02  C03  180.00   0.0  0
 1U1  CONST_13  H2   O08  C07  C03  180.00   0.0  0
 1U1  Var_01    N13  S10  C02  C01  115.59  30.0  3
 1U1  Var_02    O09  C07  C03  C02    8.57  30.0  2
 1U1  Var_03    H3   N13  S10  C02   85.79  30.0  3

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
 1U1  plan-1  C01  0.020
 1U1  plan-1  C02  0.020
 1U1  plan-1  C03  0.020
 1U1  plan-1  S04  0.020
 1U1  plan-1  C05  0.020
 1U1  plan-1  CL6  0.020
 1U1  plan-1  C07  0.020
 1U1  plan-1  S10  0.020
 1U1  plan-1  H1   0.020
 1U1  plan-2  C03  0.020
 1U1  plan-2  C07  0.020
 1U1  plan-2  O08  0.020
 1U1  plan-2  O09  0.020
 1U1  plan-2  H2   0.020

