# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr  6 01:10:39 2020
#   Inital geometry file: a 119 line input string
#   Ligand name: N-{3-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)-5-[(thiophen-2-ylsulfonyl)amino]phenyl}butanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCC(=O)Nc1cc(N[S](=O)(=O)c2sccc2)cc(c1)C3=CSC(=O)N3
#
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
 1A8  1A8  N-{3-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)-5-[(thiophen-2-ylsulfonyl)amino]phenyl}butanamide  ligand  44  27  .  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_1A8
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
 1A8  CAA  C  CH3   0  -0.664  -4.1915   6.6839  -0.7545
 1A8  CAM  C  CH2   0  -0.420  -4.0469   5.2649  -0.2230
 1A8  CAN  C  CH2   0  -0.586  -2.6345   4.7374  -0.4169
 1A8  CAT  C  C     0   0.560  -2.4252   3.3359   0.1124
 1A8  OAB  O  O     0  -0.460  -3.2698   2.7262   0.7391
 1A8  NAO  N  NH1   0  -0.760  -1.1890   2.8333  -0.1727
 1A8  CAU  C  CR6   0   0.431  -0.6200   1.6204   0.2051
 1A8  CAJ  C  CR16  0  -0.345  -1.2961   0.6260   0.9060
 1A8  CAK  C  CR16  0  -0.429   0.7197   1.4243  -0.1444
 1A8  CAW  C  CR6   0   0.135   1.3943   0.2586   0.1945
 1A8  CAX  C  CR5   0   0.540   2.7947   0.0463  -0.1793
 1A8  CAI  C  CR15  0  -0.622   3.5644  -1.0121   0.1370
 1A8  SAS  S  S2    0   0.130   5.1649  -0.8693  -0.5104
 1A8  CAZ  C  CR5   0   0.355   4.7768   0.6974  -1.2473
 1A8  OAC  O  O     0  -0.445   5.5387   1.3746  -1.8981
 1A8  NAQ  N  NR15  0  -0.718   3.4820   0.9758  -0.9411
 1A8  CAL  C  CR16  0  -0.376   0.7094  -0.7346   0.8944
 1A8  CAV  C  CR6   0   0.311  -0.6142  -0.5376   1.2397
 1A8  NAP  N  NC1   0  -0.795  -1.3140  -1.5506   1.9498
 1A8  SBA  S  S     0   1.362  -2.2875  -2.5720   1.0664
 1A8  OAD  O  OS    0  -0.639  -2.7228  -3.5929   1.9980
 1A8  OAE  O  OS    0  -0.637  -3.2385  -1.7447   0.3509
 1A8  CAY  C  CR5   0  -0.437  -1.2627  -3.3018  -0.1405
 1A8  SAR  S  S2    0   0.313  -1.1185  -2.5928  -1.6949
 1A8  CAG  C  CR15  0  -0.444   0.0564  -3.7446  -2.1412
 1A8  CAF  C  CR15  0  -0.174   0.3255  -4.6306  -1.1376
 1A8  CAH  C  CR15  0  -0.159  -0.4336  -4.3738   0.0279
 1A8  H1   H  HCH3  0   0.232  -5.2076   7.0533  -0.6136
 1A8  H2   H  HCH3  0   0.220  -3.5162   7.3718  -0.2426
 1A8  H3   H  HCH3  0   0.220  -3.9663   6.7353  -1.8212
 1A8  H4   H  HCH2  0   0.227  -4.3068   5.2436   0.8372
 1A8  H5   H  HCH2  0   0.227  -4.7589   4.6099  -0.7296
 1A8  H6   H  HCH2  0   0.269  -2.3633   4.7602  -1.4776
 1A8  H7   H  HCH2  0   0.275  -1.9154   5.3939   0.0849
 1A8  H8   H  HNH1  0   0.421  -0.5824   3.4402  -0.7037
 1A8  H9   H  HCR6  0   0.295  -2.3215   0.7488   1.2088
 1A8  H10  H  HCR6  0   0.265   1.2192   2.2225  -0.6784
 1A8  H11  H  HCR5  0   0.309   3.2889  -1.8774   0.7164
 1A8  H12  H  HCR6  0   0.260   1.1923  -1.6631   1.1685
 1A8  H13  H  HNC1  0   0.423  -0.7368  -2.0733   2.6023
 1A8  H14  H  HCR5  0   0.315   0.4865  -3.7182  -3.1307
 1A8  H15  H  HCR5  0   0.285   1.0347  -5.4393  -1.2295
 1A8  H16  H  HCR5  0   0.298  -0.3715  -4.9547   0.9369
 1A8  H17  H  HNR5  0   0.434   3.0729   1.8274  -1.2962

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
 1A8  CAF  CAH  aromatic  1.414  0.020  1.414
 1A8  CAF  CAG  aromatic  1.365  0.020  1.365
 1A8  CAH  CAY  aromatic  1.366  0.020  1.366
 1A8  OAE  SBA  double    1.449  0.020  1.449
 1A8  CAG  SAR  aromatic  1.705  0.020  1.705
 1A8  CAY  SBA  single    1.743  0.020  1.743
 1A8  CAY  SAR  aromatic  1.715  0.020  1.715
 1A8  OAD  SBA  double    1.449  0.020  1.449
 1A8  SBA  NAP  single    1.665  0.020  1.665
 1A8  NAP  CAV  single    1.421  0.020  1.421
 1A8  CAV  CAJ  aromatic  1.389  0.020  1.389
 1A8  CAV  CAL  aromatic  1.382  0.020  1.382
 1A8  CAJ  CAU  aromatic  1.392  0.020  1.392
 1A8  CAL  CAW  aromatic  1.395  0.020  1.395
 1A8  CAU  NAO  single    1.392  0.020  1.392
 1A8  CAU  CAK  aromatic  1.398  0.020  1.398
 1A8  CAW  CAK  aromatic  1.389  0.020  1.389
 1A8  CAW  CAX  single    1.465  0.020  1.465
 1A8  NAO  CAT  single    1.365  0.020  1.365
 1A8  NAQ  CAX  single    1.384  0.020  1.384
 1A8  NAQ  CAZ  single    1.359  0.020  1.359
 1A8  OAC  CAZ  double    1.209  0.020  1.209
 1A8  CAX  CAI  double    1.346  0.020  1.346
 1A8  CAZ  SAS  single    1.774  0.020  1.774
 1A8  CAT  CAN  single    1.513  0.020  1.513
 1A8  CAT  OAB  double    1.216  0.020  1.216
 1A8  CAN  CAM  single    1.520  0.020  1.520
 1A8  CAI  SAS  single    1.732  0.020  1.732
 1A8  CAM  CAA  single    1.522  0.020  1.522
 1A8  CAA  H1   single    0.970  0.020  1.090
 1A8  CAA  H2   single    0.970  0.020  1.090
 1A8  CAA  H3   single    0.970  0.020  1.090
 1A8  CAM  H4   single    0.970  0.020  1.090
 1A8  CAM  H5   single    0.970  0.020  1.090
 1A8  CAN  H6   single    0.970  0.020  1.090
 1A8  CAN  H7   single    0.970  0.020  1.090
 1A8  NAO  H8   single    0.860  0.020  1.020
 1A8  CAJ  H9   single    0.930  0.020  1.080
 1A8  CAK  H10  single    0.930  0.020  1.080
 1A8  CAI  H11  single    0.930  0.020  1.080
 1A8  CAL  H12  single    0.930  0.020  1.080
 1A8  NAP  H13  single    0.890  0.020  1.040
 1A8  CAG  H14  single    0.930  0.020  1.080
 1A8  CAF  H15  single    0.930  0.020  1.080
 1A8  CAH  H16  single    0.930  0.020  1.080
 1A8  NAQ  H17  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
 1A8  H3   CAA  H2   107.52  3.000
 1A8  H3   CAA  H1   107.62  3.000
 1A8  H2   CAA  H1   107.61  3.000
 1A8  H3   CAA  CAM  111.44  3.000
 1A8  H2   CAA  CAM  111.41  3.000
 1A8  H1   CAA  CAM  111.05  3.000
 1A8  H5   CAM  H4   106.48  3.000
 1A8  H5   CAM  CAN  109.78  3.000
 1A8  H4   CAM  CAN  109.78  3.000
 1A8  H5   CAM  CAA  109.59  3.000
 1A8  H4   CAM  CAA  109.55  3.000
 1A8  CAN  CAM  CAA  111.54  3.000
 1A8  H7   CAN  H6   105.59  3.000
 1A8  H7   CAN  CAT  107.71  3.000
 1A8  H6   CAN  CAT  108.91  3.000
 1A8  H7   CAN  CAM  110.09  3.000
 1A8  H6   CAN  CAM  110.27  3.000
 1A8  CAT  CAN  CAM  113.92  3.000
 1A8  NAO  CAT  OAB  123.53  3.000
 1A8  OAB  CAT  CAN  123.30  3.000
 1A8  NAO  CAT  CAN  113.17  3.000
 1A8  H8   NAO  CAU  114.91  3.000
 1A8  H8   NAO  CAT  115.66  3.000
 1A8  CAU  NAO  CAT  129.39  3.000
 1A8  CAK  CAU  CAJ  119.41  3.000
 1A8  CAK  CAU  NAO  116.49  3.000
 1A8  CAJ  CAU  NAO  124.10  3.000
 1A8  H9   CAJ  CAV  119.71  3.000
 1A8  H9   CAJ  CAU  121.54  3.000
 1A8  CAV  CAJ  CAU  118.74  3.000
 1A8  H10  CAK  CAW  121.01  3.000
 1A8  H10  CAK  CAU  117.51  3.000
 1A8  CAW  CAK  CAU  121.47  3.000
 1A8  CAL  CAW  CAX  119.62  3.000
 1A8  CAX  CAW  CAK  121.58  3.000
 1A8  CAL  CAW  CAK  118.79  3.000
 1A8  NAQ  CAX  CAI  111.91  3.000
 1A8  CAI  CAX  CAW  126.91  3.000
 1A8  NAQ  CAX  CAW  121.18  3.000
 1A8  H11  CAI  SAS  120.23  3.000
 1A8  H11  CAI  CAX  127.71  3.000
 1A8  SAS  CAI  CAX  112.06  3.000
 1A8  CAZ  SAS  CAI   91.48  3.000
 1A8  NAQ  CAZ  OAC  127.34  3.000
 1A8  OAC  CAZ  SAS  125.46  3.000
 1A8  NAQ  CAZ  SAS  107.20  3.000
 1A8  H17  NAQ  CAZ  118.66  3.000
 1A8  H17  NAQ  CAX  123.98  3.000
 1A8  CAZ  NAQ  CAX  117.34  3.000
 1A8  H12  CAL  CAV  119.12  3.000
 1A8  H12  CAL  CAW  121.27  3.000
 1A8  CAV  CAL  CAW  119.61  3.000
 1A8  NAP  CAV  CAL  119.66  3.000
 1A8  CAL  CAV  CAJ  121.97  3.000
 1A8  NAP  CAV  CAJ  118.37  3.000
 1A8  H13  NAP  SBA  110.94  3.000
 1A8  H13  NAP  CAV  114.07  3.000
 1A8  SBA  NAP  CAV  117.40  3.000
 1A8  CAY  SBA  OAE  106.44  3.000
 1A8  CAY  SBA  OAD  109.07  3.000
 1A8  OAE  SBA  OAD  121.49  3.000
 1A8  OAD  SBA  NAP  105.47  3.000
 1A8  CAY  SBA  NAP  106.29  3.000
 1A8  OAE  SBA  NAP  107.18  3.000
 1A8  CAH  CAY  SAR  112.67  3.000
 1A8  SAR  CAY  SBA  120.26  3.000
 1A8  CAH  CAY  SBA  126.88  3.000
 1A8  CAG  SAR  CAY   90.91  3.000
 1A8  H14  CAG  CAF  127.68  3.000
 1A8  H14  CAG  SAR  119.88  3.000
 1A8  CAF  CAG  SAR  112.44  3.000
 1A8  H15  CAF  CAH  123.97  3.000
 1A8  H15  CAF  CAG  123.57  3.000
 1A8  CAH  CAF  CAG  112.47  3.000
 1A8  H16  CAH  CAF  124.39  3.000
 1A8  H16  CAH  CAY  124.10  3.000
 1A8  CAF  CAH  CAY  111.51  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
 1A8  CONST_01  CAL  CAV  CAJ  CAU    0.00   0.0  0
 1A8  CONST_02  CAL  CAW  CAK  CAU    0.00   0.0  0
 1A8  CONST_03  CAW  CAL  CAV  CAJ    0.00   0.0  0
 1A8  CONST_04  CAW  CAK  CAU  CAJ    0.00   0.0  0
 1A8  CONST_05  CAV  CAJ  CAU  CAK    0.00   0.0  0
 1A8  CONST_06  CAV  CAL  CAW  CAK    0.00   0.0  0
 1A8  CONST_07  CAG  CAF  CAH  CAY    0.00   0.0  0
 1A8  CONST_08  CAF  CAG  SAR  CAY    0.00   0.0  0
 1A8  CONST_09  CAH  CAF  CAG  SAR    0.00   0.0  0
 1A8  CONST_10  CAF  CAH  CAY  SAR    0.00   0.0  0
 1A8  CONST_11  CAH  CAY  SAR  CAG    0.00   0.0  0
 1A8  CONST_12  CAX  CAW  CAK  CAU  180.00   0.0  0
 1A8  CONST_13  CAV  CAL  CAW  CAX  180.00   0.0  0
 1A8  CONST_14  CAV  CAJ  CAU  NAO  180.00   0.0  0
 1A8  CONST_15  CAW  CAK  CAU  NAO  180.00   0.0  0
 1A8  CONST_16  NAP  CAV  CAJ  CAU  180.00   0.0  0
 1A8  CONST_17  NAP  CAV  CAL  CAW  180.00   0.0  0
 1A8  CONST_18  CAF  CAH  CAY  SBA  180.00   0.0  0
 1A8  CONST_19  CAG  SAR  CAY  SBA  180.00   0.0  0
 1A8  CONST_20  H12  CAL  CAV  CAJ  180.00   0.0  0
 1A8  CONST_21  H10  CAK  CAU  CAJ  180.00   0.0  0
 1A8  CONST_22  H9   CAJ  CAU  CAK  180.00   0.0  0
 1A8  CONST_23  H15  CAF  CAH  CAY  180.00   0.0  0
 1A8  CONST_24  H14  CAG  SAR  CAY  180.00   0.0  0
 1A8  CONST_25  H16  CAH  CAY  SAR  180.00   0.0  0
 1A8  CONST_26  CAJ  CAU  NAO  CAT    0.00   0.0  0
 1A8  CONST_27  CAK  CAU  NAO  CAT  180.00   0.0  0
 1A8  CONST_31  H8   NAO  CAU  CAJ  180.00   0.0  0
 1A8  CONST_32  CAU  NAO  CAT  CAN  180.00   0.0  0
 1A8  CONST_33  CAU  NAO  CAT  OAB    0.00   0.0  0
 1A8  Var_01    NAQ  CAX  CAW  CAK   -3.08  30.0  2
 1A8  Var_02    CAY  SBA  NAP  CAV   56.85  30.0  1
 1A8  Var_03    CAH  CAY  SBA  NAP   81.98  30.0  1
 1A8  Var_04    CAT  CAN  CAM  CAA  179.13  30.0  1
 1A8  Var_05    NAO  CAT  CAN  CAM  174.61  30.0  1
 1A8  Var_06    H1   CAA  CAM  CAN  179.86  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
 1A8  plan-1  CAW  0.020
 1A8  plan-1  CAX  0.020
 1A8  plan-1  CAI  0.020
 1A8  plan-1  SAS  0.020
 1A8  plan-1  CAZ  0.020
 1A8  plan-1  OAC  0.020
 1A8  plan-1  NAQ  0.020
 1A8  plan-1  H11  0.020
 1A8  plan-1  H17  0.020
 1A8  plan-2  SBA  0.020
 1A8  plan-2  CAY  0.020
 1A8  plan-2  SAR  0.020
 1A8  plan-2  CAG  0.020
 1A8  plan-2  CAF  0.020
 1A8  plan-2  CAH  0.020
 1A8  plan-2  H14  0.020
 1A8  plan-2  H15  0.020
 1A8  plan-2  H16  0.020
 1A8  plan-3  NAO  0.020
 1A8  plan-3  CAU  0.020
 1A8  plan-3  CAJ  0.020
 1A8  plan-3  CAK  0.020
 1A8  plan-3  CAW  0.020
 1A8  plan-3  CAX  0.020
 1A8  plan-3  CAL  0.020
 1A8  plan-3  CAV  0.020
 1A8  plan-3  NAP  0.020
 1A8  plan-3  H9   0.020
 1A8  plan-3  H10  0.020
 1A8  plan-3  H12  0.020
 1A8  plan-4  CAN  0.020
 1A8  plan-4  CAT  0.020
 1A8  plan-4  OAB  0.020
 1A8  plan-4  NAO  0.020
 1A8  plan-4  CAU  0.020
 1A8  plan-4  H8   0.020
 1A8  plan-5  CAV  0.020
 1A8  plan-5  NAP  0.020
 1A8  plan-5  SBA  0.020
 1A8  plan-5  H13  0.020

