# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 21 19:49:49 2020
#   Inital geometry file: a 90 line input string
#   Ligand name: N-[3-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)phenyl]thiophene-2-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C1NC(=CS1)c2cccc(N[S](=O)(=O)c3sccc3)c2
#
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
 1A4  1A4  N-[3-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)phenyl]thiophene-2-sulfonamide  ligand  31  21  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_1A4
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
 1A4  CAI  C  CR15  0  -0.160  -2.4747   1.6499  -1.2900
 1A4  CAD  C  CR15  0  -0.178  -1.8485   2.8258  -0.8148
 1A4  CAF  C  CR15  0  -0.448  -1.6053   2.7809   0.5288
 1A4  SAN  S  S2    0   0.314  -2.1301   1.3211   1.2362
 1A4  CAS  C  CR5   0  -0.438  -2.6908   0.7544  -0.2816
 1A4  SAU  S  S     0   1.362  -3.2936  -0.8750  -0.4447
 1A4  OAB  O  OS    0  -0.640  -3.6285  -1.3245   0.8922
 1A4  OAC  O  OS    0  -0.639  -4.2623  -0.9145  -1.5212
 1A4  NAL  N  NC1   0  -0.791  -2.0045  -1.7945  -0.9605
 1A4  CAP  C  CR6   0   0.264  -0.8428  -1.7725  -0.1397
 1A4  CAK  C  CR16  0  -0.320   0.1711  -0.8613  -0.3951
 1A4  CAG  C  CR16  0  -0.251  -0.7401  -2.6605   0.9229
 1A4  CAE  C  CR16  0  -0.245   0.3900  -2.6286   1.7260
 1A4  CAH  C  CR16  0  -0.295   1.4047  -1.7160   1.4814
 1A4  CAQ  C  CR6   0   0.080   1.2991  -0.8180   0.4191
 1A4  CAR  C  CR5   0   0.489   2.3214   0.1994   0.1752
 1A4  CAJ  C  CR15  0  -0.596   2.1171   1.4433  -0.2923
 1A4  SAO  S  S2    0   0.117   3.5997   2.3405  -0.3907
 1A4  CAT  C  CR5   0   0.358   4.5310   0.9637   0.2365
 1A4  OAA  O  O     0  -0.446   5.7283   0.9480   0.4071
 1A4  NAM  N  NR15  0  -0.689   3.6498  -0.0456   0.4693
 1A4  H1   H  HCR5  0   0.300  -2.7458   1.4784  -2.3222
 1A4  H2   H  HCR5  0   0.288  -1.5953   3.6693  -1.4396
 1A4  H3   H  HCR5  0   0.318  -1.1528   3.5451   1.1426
 1A4  H4   H  HNC1  0   0.423  -1.8193  -1.6369  -1.9473
 1A4  H5   H  HCR6  0   0.274   0.0857  -0.1874  -1.2392
 1A4  H6   H  HCR6  0   0.275  -1.5279  -3.3774   1.1074
 1A4  H7   H  HCR6  0   0.273   0.4793  -3.3186   2.5538
 1A4  H8   H  HCR6  0   0.268   2.2662  -1.6937   2.1367
 1A4  H9   H  HCR5  0   0.300   1.1716   1.8966  -0.5451
 1A4  H10  H  HNR5  0   0.432   3.9904  -0.9491   0.7679

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
 1A4  CAI  CAS  aromatic  1.366  0.020  1.366
 1A4  CAI  H1   single    0.930  0.020  1.080
 1A4  CAD  CAI  aromatic  1.414  0.020  1.414
 1A4  CAD  CAF  aromatic  1.366  0.020  1.366
 1A4  CAD  H2   single    0.930  0.020  1.080
 1A4  CAF  SAN  aromatic  1.705  0.020  1.705
 1A4  CAF  H3   single    0.930  0.020  1.080
 1A4  CAS  SAN  aromatic  1.714  0.020  1.714
 1A4  CAS  SAU  single    1.745  0.020  1.745
 1A4  SAU  OAB  double    1.450  0.020  1.450
 1A4  SAU  NAL  single    1.665  0.020  1.665
 1A4  OAC  SAU  double    1.449  0.020  1.449
 1A4  NAL  CAP  single    1.423  0.020  1.423
 1A4  NAL  H4   single    0.890  0.020  1.040
 1A4  CAP  CAG  aromatic  1.389  0.020  1.389
 1A4  CAP  CAK  aromatic  1.387  0.020  1.387
 1A4  CAK  CAQ  aromatic  1.392  0.020  1.392
 1A4  CAK  H5   single    0.930  0.020  1.080
 1A4  CAG  CAE  aromatic  1.387  0.020  1.387
 1A4  CAG  H6   single    0.930  0.020  1.080
 1A4  CAE  CAH  aromatic  1.386  0.020  1.386
 1A4  CAE  H7   single    0.930  0.020  1.080
 1A4  CAH  H8   single    0.930  0.020  1.080
 1A4  CAQ  CAR  single    1.463  0.020  1.463
 1A4  CAQ  CAH  aromatic  1.395  0.020  1.395
 1A4  CAR  CAJ  double    1.344  0.020  1.344
 1A4  CAJ  SAO  single    1.736  0.020  1.736
 1A4  CAJ  H9   single    0.930  0.020  1.080
 1A4  CAT  SAO  single    1.777  0.020  1.777
 1A4  OAA  CAT  double    1.210  0.020  1.210
 1A4  NAM  CAR  single    1.382  0.020  1.382
 1A4  NAM  CAT  single    1.360  0.020  1.360
 1A4  NAM  H10  single    0.860  0.020  1.020

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
 1A4  H1   CAI  CAS  124.15  3.000
 1A4  H1   CAI  CAD  124.32  3.000
 1A4  CAS  CAI  CAD  111.53  3.000
 1A4  H2   CAD  CAF  123.57  3.000
 1A4  H2   CAD  CAI  123.98  3.000
 1A4  CAF  CAD  CAI  112.45  3.000
 1A4  H3   CAF  SAN  119.95  3.000
 1A4  H3   CAF  CAD  127.63  3.000
 1A4  SAN  CAF  CAD  112.42  3.000
 1A4  CAS  SAN  CAF   90.94  3.000
 1A4  SAU  CAS  SAN  120.29  3.000
 1A4  SAU  CAS  CAI  126.71  3.000
 1A4  SAN  CAS  CAI  112.66  3.000
 1A4  NAL  SAU  OAC  105.80  3.000
 1A4  OAC  SAU  OAB  121.49  3.000
 1A4  NAL  SAU  OAB  107.05  3.000
 1A4  OAC  SAU  CAS  109.02  3.000
 1A4  NAL  SAU  CAS  106.09  3.000
 1A4  OAB  SAU  CAS  106.45  3.000
 1A4  H4   NAL  CAP  114.14  3.000
 1A4  H4   NAL  SAU  110.87  3.000
 1A4  CAP  NAL  SAU  116.42  3.000
 1A4  CAG  CAP  CAK  120.47  3.000
 1A4  CAK  CAP  NAL  120.05  3.000
 1A4  CAG  CAP  NAL  119.48  3.000
 1A4  H5   CAK  CAQ  120.02  3.000
 1A4  H5   CAK  CAP  119.64  3.000
 1A4  CAQ  CAK  CAP  120.34  3.000
 1A4  H6   CAG  CAE  120.68  3.000
 1A4  H6   CAG  CAP  120.05  3.000
 1A4  CAE  CAG  CAP  119.26  3.000
 1A4  H7   CAE  CAH  119.64  3.000
 1A4  H7   CAE  CAG  119.73  3.000
 1A4  CAH  CAE  CAG  120.62  3.000
 1A4  H8   CAH  CAQ  120.53  3.000
 1A4  CAQ  CAH  CAE  120.18  3.000
 1A4  H8   CAH  CAE  119.28  3.000
 1A4  CAR  CAQ  CAH  121.45  3.000
 1A4  CAH  CAQ  CAK  119.13  3.000
 1A4  CAR  CAQ  CAK  119.37  3.000
 1A4  NAM  CAR  CAJ  112.58  3.000
 1A4  NAM  CAR  CAQ  120.85  3.000
 1A4  CAJ  CAR  CAQ  126.54  3.000
 1A4  H9   CAJ  SAO  121.22  3.000
 1A4  H9   CAJ  CAR  127.12  3.000
 1A4  SAO  CAJ  CAR  111.60  3.000
 1A4  CAT  SAO  CAJ   91.55  3.000
 1A4  NAM  CAT  OAA  127.42  3.000
 1A4  NAM  CAT  SAO  107.22  3.000
 1A4  OAA  CAT  SAO  125.36  3.000
 1A4  H10  NAM  CAT  119.71  3.000
 1A4  H10  NAM  CAR  123.04  3.000
 1A4  CAT  NAM  CAR  117.04  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
 1A4  CONST_01  CAF  SAN  CAS  CAI     0.00   0.0  0
 1A4  CONST_02  SAN  CAF  CAD  CAI     0.00   0.0  0
 1A4  CONST_03  SAN  CAS  CAI  CAD     0.00   0.0  0
 1A4  CONST_04  CAS  SAN  CAF  CAD     0.00   0.0  0
 1A4  CONST_05  CAS  CAI  CAD  CAF     0.00   0.0  0
 1A4  CONST_06  CAH  CAE  CAG  CAP     0.00   0.0  0
 1A4  CONST_07  CAH  CAQ  CAK  CAP     0.00   0.0  0
 1A4  CONST_08  CAE  CAG  CAP  CAK     0.00   0.0  0
 1A4  CONST_09  CAE  CAH  CAQ  CAK     0.00   0.0  0
 1A4  CONST_10  CAQ  CAK  CAP  CAG     0.00   0.0  0
 1A4  CONST_11  CAQ  CAH  CAE  CAG     0.00   0.0  0
 1A4  CONST_12  CAR  CAQ  CAK  CAP   180.00   0.0  0
 1A4  CONST_13  CAR  CAQ  CAH  CAE   180.00   0.0  0
 1A4  CONST_14  SAU  CAS  CAI  CAD   180.00   0.0  0
 1A4  CONST_15  SAU  CAS  SAN  CAF   180.00   0.0  0
 1A4  CONST_16  CAE  CAG  CAP  NAL   180.00   0.0  0
 1A4  CONST_17  CAQ  CAK  CAP  NAL   180.00   0.0  0
 1A4  CONST_18  H3   CAF  CAD  CAI   180.00   0.0  0
 1A4  CONST_19  H1   CAI  CAD  CAF   180.00   0.0  0
 1A4  CONST_20  H2   CAD  CAF  SAN   180.00   0.0  0
 1A4  CONST_21  H7   CAE  CAG  CAP   180.00   0.0  0
 1A4  CONST_22  H6   CAG  CAP  CAK   180.00   0.0  0
 1A4  CONST_23  H8   CAH  CAQ  CAK   180.00   0.0  0
 1A4  CONST_24  H5   CAK  CAP  CAG   180.00   0.0  0
 1A4  Var_01    CAJ  CAR  CAQ  CAK    32.61  30.0  2
 1A4  Var_02    OAB  SAU  CAS  CAI  -167.81  30.0  2
 1A4  Var_03    CAP  NAL  SAU  CAS    56.60  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
 1A4  plan-1  CAI  0.020
 1A4  plan-1  CAD  0.020
 1A4  plan-1  CAF  0.020
 1A4  plan-1  SAN  0.020
 1A4  plan-1  CAS  0.020
 1A4  plan-1  SAU  0.020
 1A4  plan-1  H1   0.020
 1A4  plan-1  H2   0.020
 1A4  plan-1  H3   0.020
 1A4  plan-2  CAQ  0.020
 1A4  plan-2  CAR  0.020
 1A4  plan-2  CAJ  0.020
 1A4  plan-2  SAO  0.020
 1A4  plan-2  CAT  0.020
 1A4  plan-2  OAA  0.020
 1A4  plan-2  NAM  0.020
 1A4  plan-2  H9   0.020
 1A4  plan-2  H10  0.020
 1A4  plan-3  NAL  0.020
 1A4  plan-3  CAP  0.020
 1A4  plan-3  CAK  0.020
 1A4  plan-3  CAG  0.020
 1A4  plan-3  CAE  0.020
 1A4  plan-3  CAH  0.020
 1A4  plan-3  CAQ  0.020
 1A4  plan-3  CAR  0.020
 1A4  plan-3  H5   0.020
 1A4  plan-3  H6   0.020
 1A4  plan-3  H7   0.020
 1A4  plan-3  H8   0.020
 1A4  plan-4  SAU  0.020
 1A4  plan-4  NAL  0.020
 1A4  plan-4  CAP  0.020
 1A4  plan-4  H4   0.020

