# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 13:37:43 2020
#   Inital geometry file: a 71 line input string
#   Ligand name: (4S)-2-(6-hydroxy-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)[C@H]1CSC(=N1)c2sc3cc(O)ccc3n2
#
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
 ESJ  ESJ  '(4S)-2-(6-hydroxy-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid'  ligand  25  18  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ESJ
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
 ESJ  O     O  O      0  -0.580   3.4548   1.9065   1.0682
 ESJ  C     C  C      0   0.428   4.1573   1.0700   0.4855
 ESJ  OXT   O  OC    -1  -0.604   5.3463   0.7770   0.7053
 ESJ  CA    C  CR15   0  -0.279   3.5085   0.2630  -0.6873
 ESJ  N     N  N      0  -0.305   2.1193   0.6225  -0.8637
 ESJ  CB    C  CH2    0  -0.569   3.5966  -1.2484  -0.4332
 ESJ  SAJ   S  S2     0   0.015   2.0725  -1.6136   0.4898
 ESJ  CAM   C  CR5    0   0.044   1.3477  -0.1853  -0.2792
 ESJ  CAO   C  CR5    0   0.008  -0.1024  -0.0163  -0.2125
 ESJ  NAI   N  N      0  -0.372  -0.7184   1.0887  -0.4431
 ESJ  CAP   C  CR56   0   0.329  -2.0721   0.9310  -0.3232
 ESJ  CAE   C  CR16   0  -0.297  -3.0320   1.9309  -0.5083
 ESJ  CAD   C  CR16   0  -0.336  -4.3631   1.6257  -0.3533
 ESJ  CAN   C  CR6    0   0.365  -4.7711   0.3222  -0.0097
 ESJ  OAC   O  OH1    0  -0.625  -6.0927   0.1194   0.1223
 ESJ  CAF   C  CR16   0  -0.413  -3.8392  -0.6871   0.1795
 ESJ  CAQ   C  CR56   0  -0.225  -2.4971  -0.3634   0.0194
 ESJ  SAK   S  S2     0   0.248  -1.1171  -1.3877   0.1772
 ESJ  HA    H  HCR5   0   0.266   4.0615   0.5061  -1.5989
 ESJ  HB1C  H  HCH2   0   0.291   3.5946  -1.8304  -1.3553
 ESJ  HB2C  H  HCH2   0   0.289   4.4691  -1.5203   0.1550
 ESJ  HAE   H  HCR6   0   0.273  -2.7228   2.9339  -0.7706
 ESJ  HAD   H  HCR6   0   0.276  -5.1169   2.3896  -0.4938
 ESJ  HAC   H  HOH1   0   0.479  -6.2768  -0.7950   0.3657
 ESJ  HAF   H  HCR6   0   0.292  -4.1474  -1.6909   0.4457

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
 ESJ  O    C     deloc     1.238  0.020  1.238
 ESJ  C    OXT   deloc     1.244  0.020  1.244
 ESJ  C    CA    single    1.564  0.020  1.564
 ESJ  CA   N     single    1.446  0.020  1.446
 ESJ  CA   CB    single    1.535  0.020  1.535
 ESJ  N    CAM   double    1.261  0.020  1.261
 ESJ  CB   SAJ   single    1.819  0.020  1.819
 ESJ  SAJ  CAM   single    1.777  0.020  1.777
 ESJ  CAM  CAO   single    1.461  0.020  1.461
 ESJ  CAO  NAI   aromatic  1.286  0.020  1.286
 ESJ  CAO  SAK   aromatic  1.750  0.020  1.750
 ESJ  NAI  CAP   aromatic  1.368  0.020  1.368
 ESJ  CAP  CAE   aromatic  1.398  0.020  1.398
 ESJ  CAP  CAQ   aromatic  1.405  0.020  1.405
 ESJ  CAE  CAD   aromatic  1.374  0.020  1.374
 ESJ  CAD  CAN   aromatic  1.408  0.020  1.408
 ESJ  CAN  OAC   single    1.344  0.020  1.344
 ESJ  CAN  CAF   aromatic  1.387  0.020  1.387
 ESJ  CAF  CAQ   aromatic  1.390  0.020  1.390
 ESJ  CAQ  SAK   aromatic  1.726  0.020  1.726
 ESJ  CA   HA    single    0.970  0.020  1.090
 ESJ  CB   HB1C  single    0.970  0.020  1.090
 ESJ  CB   HB2C  single    0.970  0.020  1.090
 ESJ  CAE  HAE   single    0.930  0.020  1.080
 ESJ  CAD  HAD   single    0.930  0.020  1.080
 ESJ  OAC  HAC   single    0.850  0.020  0.980
 ESJ  CAF  HAF   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
 ESJ  CA    C    OXT   114.04  3.000
 ESJ  CA    C    O     117.78  3.000
 ESJ  OXT   C    O     128.18  3.000
 ESJ  HA    CA   CB    109.13  3.000
 ESJ  HA    CA   N     109.20  3.000
 ESJ  CB    CA   N     108.67  3.000
 ESJ  HA    CA   C     107.49  3.000
 ESJ  CB    CA   C     111.10  3.000
 ESJ  N     CA   C     111.20  3.000
 ESJ  CAM   N    CA    111.85  3.000
 ESJ  HB2C  CB   HB1C  109.01  3.000
 ESJ  HB2C  CB   SAJ   110.35  3.000
 ESJ  HB1C  CB   SAJ   108.69  3.000
 ESJ  HB2C  CB   CA    112.46  3.000
 ESJ  HB1C  CB   CA    112.67  3.000
 ESJ  SAJ   CB   CA    103.50  3.000
 ESJ  CAM   SAJ  CB     87.75  3.000
 ESJ  CAO   CAM  SAJ   118.56  3.000
 ESJ  CAO   CAM  N     123.66  3.000
 ESJ  SAJ   CAM  N     117.78  3.000
 ESJ  SAK   CAO  NAI   115.82  3.000
 ESJ  SAK   CAO  CAM   119.66  3.000
 ESJ  NAI   CAO  CAM   124.51  3.000
 ESJ  CAP   NAI  CAO   111.05  3.000
 ESJ  CAQ   CAP  CAE   118.91  3.000
 ESJ  CAQ   CAP  NAI   115.28  3.000
 ESJ  CAE   CAP  NAI   125.81  3.000
 ESJ  HAE   CAE  CAD   120.66  3.000
 ESJ  HAE   CAE  CAP   119.93  3.000
 ESJ  CAD   CAE  CAP   119.41  3.000
 ESJ  HAD   CAD  CAN   118.89  3.000
 ESJ  HAD   CAD  CAE   120.20  3.000
 ESJ  CAN   CAD  CAE   120.90  3.000
 ESJ  CAF   CAN  OAC   122.53  3.000
 ESJ  CAF   CAN  CAD   120.81  3.000
 ESJ  OAC   CAN  CAD   116.66  3.000
 ESJ  HAC   OAC  CAN   110.84  3.000
 ESJ  HAF   CAF  CAQ   121.26  3.000
 ESJ  HAF   CAF  CAN   121.11  3.000
 ESJ  CAQ   CAF  CAN   117.63  3.000
 ESJ  SAK   CAQ  CAF   128.56  3.000
 ESJ  SAK   CAQ  CAP   109.10  3.000
 ESJ  CAF   CAQ  CAP   122.34  3.000
 ESJ  CAQ   SAK  CAO    88.75  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
 ESJ  CONST_01  CAE   CAP  NAI  CAO  180.00   0.0  0
 ESJ  CONST_02  CAQ   CAP  NAI  CAO    0.00   0.0  0
 ESJ  CONST_03  CAP   CAQ  SAK  CAO    0.00   0.0  0
 ESJ  CONST_04  CAF   CAQ  SAK  CAO  180.00   0.0  0
 ESJ  CONST_05  CAQ   SAK  CAO  NAI    0.00   0.0  0
 ESJ  CONST_06  CAD   CAE  CAP  NAI  180.00   0.0  0
 ESJ  CONST_07  CAF   CAQ  CAP  NAI  180.00   0.0  0
 ESJ  CONST_08  SAK   CAQ  CAP  NAI    0.00   0.0  0
 ESJ  CONST_09  SAK   CAO  NAI  CAP    0.00   0.0  0
 ESJ  CONST_10  CAN   CAD  CAE  CAP    0.00   0.0  0
 ESJ  CONST_11  CAN   CAF  CAQ  CAP    0.00   0.0  0
 ESJ  CONST_12  CAF   CAQ  CAP  CAE    0.00   0.0  0
 ESJ  CONST_13  SAK   CAQ  CAP  CAE  180.00   0.0  0
 ESJ  CONST_14  CAF   CAN  CAD  CAE    0.00   0.0  0
 ESJ  CONST_15  CAQ   CAP  CAE  CAD    0.00   0.0  0
 ESJ  CONST_16  CAQ   CAF  CAN  CAD    0.00   0.0  0
 ESJ  CONST_17  SAK   CAQ  CAF  CAN  180.00   0.0  0
 ESJ  CONST_18  CAP   NAI  CAO  CAM  180.00   0.0  0
 ESJ  CONST_19  CAQ   SAK  CAO  CAM  180.00   0.0  0
 ESJ  CONST_20  OAC   CAN  CAD  CAE  180.00   0.0  0
 ESJ  CONST_21  CAQ   CAF  CAN  OAC  180.00   0.0  0
 ESJ  CONST_22  HAE   CAE  CAP  NAI    0.00   0.0  0
 ESJ  CONST_23  HAD   CAD  CAE  CAP  180.00   0.0  0
 ESJ  CONST_24  HAF   CAF  CAQ  CAP  180.00   0.0  0
 ESJ  Var_01    SAJ   CAM  N    CA    -4.93  30.0  1
 ESJ  Var_02    NAI   CAO  CAM  N    -17.37  30.0  2
 ESJ  Var_03    HB1C  CB   SAJ  CAM  -94.53  30.0  1

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 ESJ  chir_01  CA  C  N  CB  positiv

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
 ESJ  plan-1  CAM  0.020
 ESJ  plan-1  CAO  0.020
 ESJ  plan-1  NAI  0.020
 ESJ  plan-1  CAP  0.020
 ESJ  plan-1  CAE  0.020
 ESJ  plan-1  CAD  0.020
 ESJ  plan-1  CAN  0.020
 ESJ  plan-1  OAC  0.020
 ESJ  plan-1  CAF  0.020
 ESJ  plan-1  CAQ  0.020
 ESJ  plan-1  SAK  0.020
 ESJ  plan-1  HAE  0.020
 ESJ  plan-1  HAD  0.020
 ESJ  plan-1  HAF  0.020
 ESJ  plan-2  O    0.020
 ESJ  plan-2  C    0.020
 ESJ  plan-2  OXT  0.020
 ESJ  plan-2  CA   0.020

