# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 04:47:04 2020
#   Inital geometry file: a 59 line input string
#   Ligand name: 1-benzothiophen-6-amine 1,1-dioxide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ccc2C=C[S](=O)(=O)c2c1
#
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
 MWP  MWP  '1-benzothiophen-6-amine 1,1-dioxide'  ligand  19  12  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_MWP
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
 MWP  O11  O  OS    0  -0.659   1.9870   1.2378  -1.2710
 MWP  S9   S  S     0   1.226   1.6274   0.5624  -0.0286
 MWP  O10  O  OS    0  -0.659   1.9786   1.2242   1.2236
 MWP  C8   C  CR15  0  -0.488   2.1575  -1.1238  -0.0362
 MWP  C7   C  CR15  0  -0.148   1.1023  -1.9405  -0.0439
 MWP  C2   C  CR56  0   0.157  -0.1980  -1.2744  -0.0449
 MWP  C3   C  CR56  0  -0.208  -0.0932   0.1120  -0.0375
 MWP  C4   C  CR16  0  -0.340  -1.1617   0.9669  -0.0394
 MWP  C5   C  CR6   0   0.343  -2.4554   0.4024  -0.0499
 MWP  N12  N  NH2   0  -0.856  -3.5514   1.2041  -0.1017
 MWP  C6   C  CR16  0  -0.314  -2.5798  -0.9983  -0.0515
 MWP  C1   C  CR16  0  -0.296  -1.4702  -1.8272  -0.0506
 MWP  H1   H  HCR5  0   0.320   3.2094  -1.3654  -0.0342
 MWP  H2   H  HCR5  0   0.298   1.1894  -3.0190  -0.0501
 MWP  H3   H  HCR6  0   0.289  -1.0323   2.0423  -0.0341
 MWP  H4   H  HNH2  0   0.396  -3.4472   2.1739   0.1445
 MWP  H5   H  HNH2  0   0.396  -4.4451   0.8091   0.1376
 MWP  H6   H  HCR6  0   0.274  -3.5701  -1.4366  -0.0560
 MWP  H7   H  HCR6  0   0.271  -1.6027  -2.9017  -0.0528

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
 MWP  C8   C7   double    1.334  0.020  1.334
 MWP  C8   S9   single    1.768  0.020  1.768
 MWP  C7   C2   single    1.461  0.020  1.461
 MWP  O11  S9   double    1.459  0.020  1.459
 MWP  S9   O10  double    1.459  0.020  1.459
 MWP  S9   C3   single    1.779  0.020  1.779
 MWP  C2   C3   aromatic  1.390  0.020  1.390
 MWP  C2   C1   aromatic  1.387  0.020  1.387
 MWP  C3   C4   aromatic  1.368  0.020  1.368
 MWP  C1   C6   aromatic  1.385  0.020  1.385
 MWP  C4   C5   aromatic  1.412  0.020  1.412
 MWP  C6   C5   aromatic  1.406  0.020  1.406
 MWP  C5   N12  single    1.359  0.020  1.359
 MWP  C8   H1   single    0.930  0.020  1.080
 MWP  C7   H2   single    0.930  0.020  1.080
 MWP  C4   H3   single    0.930  0.020  1.080
 MWP  N12  H4   single    0.890  0.020  1.040
 MWP  N12  H5   single    0.890  0.020  1.040
 MWP  C6   H6   single    0.930  0.020  1.080
 MWP  C1   H7   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
 MWP  C3   S9   C8    92.78  3.000
 MWP  C3   S9   O10  110.61  3.000
 MWP  C8   S9   O10  111.36  3.000
 MWP  C3   S9   O11  110.57  3.000
 MWP  O10  S9   O11  117.48  3.000
 MWP  C8   S9   O11  111.34  3.000
 MWP  H1   C8   C7   129.33  3.000
 MWP  H1   C8   S9   120.39  3.000
 MWP  C7   C8   S9   110.29  3.000
 MWP  H2   C7   C2   121.74  3.000
 MWP  H2   C7   C8   123.12  3.000
 MWP  C2   C7   C8   115.14  3.000
 MWP  C1   C2   C3   117.81  3.000
 MWP  C1   C2   C7   129.39  3.000
 MWP  C3   C2   C7   112.80  3.000
 MWP  C4   C3   C2   124.34  3.000
 MWP  C4   C3   S9   126.67  3.000
 MWP  C2   C3   S9   108.99  3.000
 MWP  H3   C4   C5   120.44  3.000
 MWP  H3   C4   C3   121.80  3.000
 MWP  C5   C4   C3   117.76  3.000
 MWP  C6   C5   N12  121.08  3.000
 MWP  N12  C5   C4   120.23  3.000
 MWP  C6   C5   C4   118.65  3.000
 MWP  H5   N12  H4   114.35  3.000
 MWP  H5   N12  C5   118.41  3.000
 MWP  H4   N12  C5   118.42  3.000
 MWP  H6   C6   C1   119.36  3.000
 MWP  H6   C6   C5   118.95  3.000
 MWP  C1   C6   C5   121.69  3.000
 MWP  H7   C1   C6   119.73  3.000
 MWP  H7   C1   C2   120.51  3.000
 MWP  C6   C1   C2   119.75  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
 MWP  CONST_01  C5   C4  C3  C2     0.00  0.0  0
 MWP  CONST_02  C5   C6  C1  C2     0.00  0.0  0
 MWP  CONST_03  C6   C1  C2  C3     0.00  0.0  0
 MWP  CONST_04  C6   C5  C4  C3     0.00  0.0  0
 MWP  CONST_05  C1   C2  C3  C4     0.00  0.0  0
 MWP  CONST_06  C1   C6  C5  C4     0.00  0.0  0
 MWP  CONST_07  N12  C5  C4  C3   180.00  0.0  0
 MWP  CONST_08  C1   C6  C5  N12  180.00  0.0  0
 MWP  CONST_09  H3   C4  C3  S9     0.00  0.0  0
 MWP  CONST_10  H7   C1  C2  C7     0.00  0.0  0
 MWP  CONST_11  H6   C6  C1  C2   180.00  0.0  0

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
 MWP  plan-1  O11  0.020
 MWP  plan-1  S9   0.020
 MWP  plan-1  O10  0.020
 MWP  plan-1  C8   0.020
 MWP  plan-1  C7   0.020
 MWP  plan-1  C2   0.020
 MWP  plan-1  C3   0.020
 MWP  plan-1  C4   0.020
 MWP  plan-1  C5   0.020
 MWP  plan-1  N12  0.020
 MWP  plan-1  C6   0.020
 MWP  plan-1  C1   0.020
 MWP  plan-1  H1   0.020
 MWP  plan-1  H2   0.020
 MWP  plan-1  H3   0.020
 MWP  plan-1  H6   0.020
 MWP  plan-1  H7   0.020
 MWP  plan-2  C5   0.020
 MWP  plan-2  N12  0.020
 MWP  plan-2  H4   0.020
 MWP  plan-2  H5   0.020

