# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar 30 21:28:43 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  16  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  -0.115  -1.0310   1.1271  -0.0133
 1U1  C02  C   CR5    0  -0.136   0.2080   0.4369   0.0469
 1U1  C03  C   CR5    0  -0.329   0.0923  -0.9254   0.0878
 1U1  S04  S   S2     0   0.333  -1.5573  -1.3885   0.0504
 1U1  C05  C   CR5    0  -0.255  -2.0678   0.2480  -0.0156
 1U1  CL6  CL  CL     0  -0.070  -3.7266   0.6431  -0.0767
 1U1  C07  C   C      0   0.449   1.0959  -2.0503   0.1895
 1U1  O08  O   OC    -1  -0.566   0.6051  -3.1815   0.0702
 1U1  O09  O   O      0  -0.573   2.2829  -1.7353   0.3932
 1U1  S10  S   S      0   1.351   1.7223   1.3470  -0.0405
 1U1  O11  O   OS     0  -0.653   2.4372   0.9311  -1.2385
 1U1  O12  O   OS     0  -0.672   1.3951   2.7629   0.0748
 1U1  N13  N   NC2    0  -0.906   2.4555   0.9107   1.3646
 1U1  H1   H   HCR5   0   0.306  -1.1434   2.1999  -0.0524
 1U1  H3   H   HNC2   0   0.422   2.6938  -0.0838   1.3142
 1U1  H4   H   HNC2   0   0.413   3.2707   1.4883   1.5501

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    1.644  0.020  1.644
 1U1  O11  S10  double    1.456  0.020  1.456
 1U1  O12  S10  double    1.458  0.020  1.458
 1U1  S10  C02  single    1.769  0.020  1.769
 1U1  O09  C07  deloc     1.245  0.020  1.245
 1U1  C02  C03  aromatic  1.368  0.020  1.368
 1U1  C02  C01  aromatic  1.420  0.020  1.420
 1U1  C07  C03  single    1.511  0.020  1.511
 1U1  C07  O08  deloc     1.239  0.020  1.239
 1U1  C03  S04  aromatic  1.714  0.020  1.714
 1U1  C01  C05  aromatic  1.359  0.020  1.359
 1U1  C05  S04  aromatic  1.716  0.020  1.716
 1U1  C05  CL6  single    1.706  0.020  1.706
 1U1  C01  H1   single    0.930  0.020  1.080
 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  124.28  3.000
 1U1  H1   C01  C02  125.15  3.000
 1U1  C05  C01  C02  110.57  3.000
 1U1  S10  C02  C03  125.89  3.000
 1U1  C03  C02  C01  114.31  3.000
 1U1  S10  C02  C01  119.67  3.000
 1U1  C07  C03  S04  116.08  3.000
 1U1  S04  C03  C02  110.48  3.000
 1U1  C07  C03  C02  133.42  3.000
 1U1  C05  S04  C03   91.69  3.000
 1U1  CL6  C05  S04  120.77  3.000
 1U1  CL6  C05  C01  126.28  3.000
 1U1  S04  C05  C01  112.95  3.000
 1U1  O09  C07  O08  128.65  3.000
 1U1  O08  C07  C03  114.22  3.000
 1U1  O09  C07  C03  117.12  3.000
 1U1  N13  S10  O12  106.88  3.000
 1U1  O12  S10  O11  116.92  3.000
 1U1  N13  S10  O11  114.12  3.000
 1U1  O12  S10  C02  107.68  3.000
 1U1  O11  S10  C02  108.30  3.000
 1U1  N13  S10  C02  101.71  3.000
 1U1  H4   N13  H3   111.98  3.000
 1U1  H4   N13  S10  111.28  3.000
 1U1  H3   N13  S10  108.64  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  Var_01    N13  S10  C02  C01  122.25  30.0  3
 1U1  Var_02    O09  C07  C03  C02    7.31  30.0  2
 1U1  Var_03    H3   N13  S10  C02   66.98  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

