# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 06:37:33 2020
#   Inital geometry file: a 148 line input string
#   Ligand name: (2R)-2-[[3-[[4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]methylamino]phenyl]carbonylamino]pentanedioic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CC[C@@H](NC(=O)c1cccc(NCc2ccc(cc2)\C=C3/SC(=S)NC3=O)c1)C(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
 T26  T26  '(2R)-2-[[3-[[4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]methylamino]phenyl]carbonylamino]pentanedioic acid'  ligand  53  34  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_T26
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
 T26  OE2   O  O      0  -0.609  -10.3516  -1.6876   0.0213
 T26  CD    C  C      0   0.411   -9.3391  -2.4112  -0.0522
 T26  OE1   O  OC    -1  -0.635   -9.3036  -3.5884  -0.4706
 T26  CG    C  CH2    0  -0.578   -7.9945  -1.8232   0.4099
 T26  CB    C  CH2    0  -0.436   -8.0289  -0.3773   0.8786
 T26  C     C  C      0   0.413   -6.8063   1.5351   2.0210
 T26  OXT   O  OC    -1  -0.618   -7.5215   1.5998   3.0411
 T26  O     O  O      0  -0.599   -6.2113   2.4703   1.4591
 T26  N     N  NH1    0  -0.629   -5.6951   0.0669   0.3434
 T26  CAU   C  C      0   0.541   -4.3812  -0.0288   0.5795
 T26  OBC   O  O      0  -0.504   -3.9131  -0.2022   1.6998
 T26  CAT   C  CR6    0  -0.030   -3.4849   0.0555  -0.6207
 T26  CAS   C  CR16   0  -0.383   -2.1524   0.3659  -0.4003
 T26  CAQ   C  CR16   0  -0.339   -3.9344  -0.1882  -1.9204
 T26  CAR   C  CR6    0   0.411   -1.2379   0.4633  -1.4577
 T26  CAO   C  CR16   0  -0.231   -3.0371  -0.0895  -2.9708
 T26  CAP   C  CR16   0  -0.353   -1.7069   0.2429  -2.7582
 T26  CAA   C  CR6    0   0.077    2.4212   1.1449  -1.6462
 T26  CAN   C  CH2    0  -0.329    1.0222   1.1204  -2.1969
 T26  NAY   N  NH1    0  -0.700    0.0800   0.7370  -1.1749
 T26  CAC   C  CR16   0  -0.252    2.9170   0.0557  -0.9287
 T26  CAE   C  CR16   0  -0.302    4.2084   0.0547  -0.4395
 T26  CAB   C  CR16   0  -0.296    3.2556   2.2352  -1.8628
 T26  CAG   C  CR16   0  -0.278    4.5527   2.2356  -1.3799
 T26  CAF   C  CR6    0   0.159    5.0554   1.1509  -0.6523
 T26  CAH   C  C1     0  -0.251    6.4203   1.2500  -0.1779
 T26  CAI   C  CR5    0  -0.322    7.1451   0.4337   0.6049
 T26  SBG   S  S2     0   0.195    6.6871  -1.0756   1.3689
 T26  CAL   C  CR5    0   0.057    8.2509  -1.2613   2.1174
 T26  SBH   S  S1     0  -0.200    8.6460  -2.5255   3.0702
 T26  NAX   N  NR15   0  -0.633    9.0480  -0.2239   1.7800
 T26  CAK   C  CR5    0   0.647    8.5439   0.7634   0.9535
 T26  CA    C  CH1    0  -0.202   -6.6799   0.1193   1.3996
 T26  OBE   O  O      0  -0.404    9.1739   1.7277   0.5956
 T26  HG1C  H  HCH2   0   0.219   -7.6064  -2.4553   1.2181
 T26  HG2C  H  HCH2   0   0.221   -7.2748  -1.9424  -0.4064
 T26  HB1C  H  HCH2   0   0.208   -8.3713   0.2754   0.0675
 T26  HB2C  H  HCH2   0   0.226   -8.7549  -0.2651   1.6830
 T26  HA    H  HCH1   0   0.231   -6.3512  -0.5608   2.1904
 T26  H     H  HNH1   0   0.390   -5.9903   0.4034  -0.5595
 T26  HAQ   H  HCR6   0   0.247   -4.9580  -0.4720  -2.1257
 T26  HAS   H  HCR6   0   0.256   -1.8083   0.5400   0.6123
 T26  HAO   H  HCR6   0   0.258   -3.3757  -0.2740  -3.9821
 T26  HAP   H  HCR6   0   0.269   -1.0451   0.3230  -3.6099
 T26  HAY   H  HNH1   0   0.383    0.2328   1.1793  -0.2816
 T26  HAC   H  HCR6   0   0.266    2.2842  -0.8050  -0.7544
 T26  HAB   H  HCR6   0   0.265    2.8904   3.0939  -2.4124
 T26  HAN1  H  HCH2   0   0.245    0.7824   2.0909  -2.6498
 T26  HAN2  H  HCH2   0   0.261    0.9897   0.3847  -3.0056
 T26  HAE   H  HCR6   0   0.257    4.5400  -0.8256   0.0931
 T26  HAG   H  HCR6   0   0.269    5.1884   3.0935  -1.5610
 T26  HAH   H  H      0   0.289    6.9483   2.1407  -0.5044
 T26  HAX   H  HNR5   0   0.442    9.9973  -0.1752   2.1297

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
 T26  OE1  CD    deloc     1.250  0.020  1.250
 T26  CD   OE2   deloc     1.247  0.020  1.247
 T26  CD   CG    single    1.539  0.020  1.539
 T26  CG   CB    single    1.520  0.020  1.520
 T26  CB   CA    single    1.529  0.020  1.529
 T26  C    OXT   deloc     1.247  0.020  1.247
 T26  C    O     deloc     1.243  0.020  1.243
 T26  C    CA    single    1.551  0.020  1.551
 T26  N    CAU   single    1.338  0.020  1.338
 T26  N    CA    single    1.445  0.020  1.445
 T26  CAU  OBC   double    1.227  0.020  1.227
 T26  CAU  CAT   single    1.500  0.020  1.500
 T26  CAT  CAQ   aromatic  1.397  0.020  1.397
 T26  CAT  CAS   aromatic  1.386  0.020  1.386
 T26  CAQ  CAO   aromatic  1.385  0.020  1.385
 T26  CAS  CAR   aromatic  1.401  0.020  1.401
 T26  CAR  CAP   aromatic  1.400  0.020  1.400
 T26  CAR  NAY   single    1.375  0.020  1.375
 T26  CAP  CAO   aromatic  1.387  0.020  1.387
 T26  CAA  CAC   aromatic  1.395  0.020  1.395
 T26  CAA  CAB   aromatic  1.390  0.020  1.390
 T26  CAA  CAN   single    1.504  0.020  1.504
 T26  CAC  CAE   aromatic  1.381  0.020  1.381
 T26  CAE  CAF   aromatic  1.402  0.020  1.402
 T26  CAB  CAG   aromatic  1.384  0.020  1.384
 T26  CAG  CAF   aromatic  1.400  0.020  1.400
 T26  CAF  CAH   single    1.448  0.020  1.448
 T26  CAH  CAI   double    1.343  0.020  1.343
 T26  CAI  SBG   single    1.752  0.020  1.752
 T26  CAI  CAK   single    1.479  0.020  1.479
 T26  SBG  CAL   single    1.744  0.020  1.744
 T26  CAL  SBH   double    1.632  0.020  1.632
 T26  CAL  NAX   single    1.351  0.020  1.351
 T26  NAX  CAK   single    1.383  0.020  1.383
 T26  CAK  OBE   double    1.206  0.020  1.206
 T26  CAN  NAY   single    1.442  0.020  1.442
 T26  CG   HG1C  single    0.970  0.020  1.090
 T26  CG   HG2C  single    0.970  0.020  1.090
 T26  CB   HB1C  single    0.970  0.020  1.090
 T26  CB   HB2C  single    0.970  0.020  1.090
 T26  CA   HA    single    0.970  0.020  1.090
 T26  N    H     single    0.860  0.020  1.020
 T26  CAQ  HAQ   single    0.930  0.020  1.080
 T26  CAS  HAS   single    0.930  0.020  1.080
 T26  CAO  HAO   single    0.930  0.020  1.080
 T26  CAP  HAP   single    0.930  0.020  1.080
 T26  NAY  HAY   single    0.890  0.020  1.040
 T26  CAC  HAC   single    0.930  0.020  1.080
 T26  CAB  HAB   single    0.930  0.020  1.080
 T26  CAN  HAN1  single    0.970  0.020  1.090
 T26  CAN  HAN2  single    0.970  0.020  1.090
 T26  CAE  HAE   single    0.930  0.020  1.080
 T26  CAG  HAG   single    0.930  0.020  1.080
 T26  CAH  HAH   single    0.930  0.020  1.080
 T26  NAX  HAX   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
 T26  CG    CD   OE1   115.83  3.000
 T26  CG    CD   OE2   118.05  3.000
 T26  OE1   CD   OE2   126.13  3.000
 T26  HG2C  CG   HG1C  104.71  3.000
 T26  HG2C  CG   CB    110.38  3.000
 T26  HG1C  CG   CB    109.20  3.000
 T26  HG2C  CG   CD    108.00  3.000
 T26  HG1C  CG   CD    108.08  3.000
 T26  CB    CG   CD    115.87  3.000
 T26  HB2C  CB   HB1C  106.08  3.000
 T26  HB2C  CB   CA    107.63  3.000
 T26  HB1C  CB   CA    109.54  3.000
 T26  HB2C  CB   CG    109.91  3.000
 T26  HB1C  CB   CG    110.20  3.000
 T26  CA    CB   CG    113.20  3.000
 T26  CA    C    O     117.81  3.000
 T26  CA    C    OXT   114.94  3.000
 T26  O     C    OXT   127.24  3.000
 T26  H     N    CA    116.30  3.000
 T26  H     N    CAU   118.00  3.000
 T26  CA    N    CAU   122.87  3.000
 T26  CAT   CAU  OBC   120.71  3.000
 T26  CAT   CAU  N     116.19  3.000
 T26  OBC   CAU  N     123.09  3.000
 T26  CAQ   CAT  CAS   119.77  3.000
 T26  CAS   CAT  CAU   117.37  3.000
 T26  CAQ   CAT  CAU   122.84  3.000
 T26  HAS   CAS  CAR   119.13  3.000
 T26  HAS   CAS  CAT   119.34  3.000
 T26  CAR   CAS  CAT   121.54  3.000
 T26  HAQ   CAQ  CAO   119.19  3.000
 T26  HAQ   CAQ  CAT   121.79  3.000
 T26  CAO   CAQ  CAT   119.00  3.000
 T26  NAY   CAR  CAP   122.92  3.000
 T26  NAY   CAR  CAS   118.94  3.000
 T26  CAP   CAR  CAS   118.12  3.000
 T26  HAO   CAO  CAP   118.94  3.000
 T26  HAO   CAO  CAQ   119.59  3.000
 T26  CAP   CAO  CAQ   121.46  3.000
 T26  HAP   CAP  CAO   118.93  3.000
 T26  HAP   CAP  CAR   120.99  3.000
 T26  CAO   CAP  CAR   120.09  3.000
 T26  CAB   CAA  CAC   118.63  3.000
 T26  CAB   CAA  CAN   120.94  3.000
 T26  CAC   CAA  CAN   120.41  3.000
 T26  HAN2  CAN  HAN1  106.45  3.000
 T26  HAN2  CAN  NAY   109.02  3.000
 T26  HAN1  CAN  NAY   112.64  3.000
 T26  HAN2  CAN  CAA   108.02  3.000
 T26  HAN1  CAN  CAA   109.88  3.000
 T26  NAY   CAN  CAA   110.65  3.000
 T26  HAY   NAY  CAN   114.34  3.000
 T26  HAY   NAY  CAR   114.49  3.000
 T26  CAN   NAY  CAR   122.23  3.000
 T26  HAC   CAC  CAE   119.28  3.000
 T26  HAC   CAC  CAA   119.72  3.000
 T26  CAE   CAC  CAA   121.00  3.000
 T26  HAE   CAE  CAF   121.76  3.000
 T26  HAE   CAE  CAC   117.52  3.000
 T26  CAF   CAE  CAC   120.72  3.000
 T26  HAB   CAB  CAG   119.52  3.000
 T26  HAB   CAB  CAA   119.92  3.000
 T26  CAG   CAB  CAA   120.56  3.000
 T26  HAG   CAG  CAF   119.35  3.000
 T26  HAG   CAG  CAB   119.47  3.000
 T26  CAF   CAG  CAB   121.18  3.000
 T26  CAH   CAF  CAG   117.11  3.000
 T26  CAH   CAF  CAE   124.98  3.000
 T26  CAG   CAF  CAE   117.91  3.000
 T26  HAH   CAH  CAI   114.29  3.000
 T26  HAH   CAH  CAF   114.58  3.000
 T26  CAI   CAH  CAF   131.13  3.000
 T26  CAK   CAI  SBG   109.66  3.000
 T26  CAK   CAI  CAH   120.81  3.000
 T26  SBG   CAI  CAH   129.52  3.000
 T26  CAL   SBG  CAI    92.55  3.000
 T26  NAX   CAL  SBH   126.72  3.000
 T26  NAX   CAL  SBG   109.88  3.000
 T26  SBH   CAL  SBG   123.40  3.000
 T26  HAX   NAX  CAK   120.91  3.000
 T26  HAX   NAX  CAL   120.24  3.000
 T26  CAK   NAX  CAL   118.84  3.000
 T26  OBE   CAK  NAX   123.90  3.000
 T26  OBE   CAK  CAI   127.04  3.000
 T26  NAX   CAK  CAI   109.06  3.000
 T26  HA    CA   N     107.53  3.000
 T26  HA    CA   C     107.60  3.000
 T26  N     CA   C     112.42  3.000
 T26  HA    CA   CB    108.04  3.000
 T26  N     CA   CB    109.90  3.000
 T26  C     CA   CB    111.16  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
 T26  CONST_01  CAP  CAO  CAQ  CAT     0.00   0.0  0
 T26  CONST_02  CAP  CAR  CAS  CAT     0.00   0.0  0
 T26  CONST_03  CAO  CAQ  CAT  CAS     0.00   0.0  0
 T26  CONST_04  CAO  CAP  CAR  CAS     0.00   0.0  0
 T26  CONST_05  CAR  CAS  CAT  CAQ     0.00   0.0  0
 T26  CONST_06  CAR  CAP  CAO  CAQ     0.00   0.0  0
 T26  CONST_07  CAF  CAE  CAC  CAA     0.00   0.0  0
 T26  CONST_08  CAF  CAG  CAB  CAA     0.00   0.0  0
 T26  CONST_09  CAG  CAB  CAA  CAC     0.00   0.0  0
 T26  CONST_10  CAG  CAF  CAE  CAC     0.00   0.0  0
 T26  CONST_11  CAB  CAA  CAC  CAE     0.00   0.0  0
 T26  CONST_12  CAB  CAG  CAF  CAE     0.00   0.0  0
 T26  CONST_13  CAL  NAX  CAK  CAI     0.00   0.0  0
 T26  CONST_14  CAO  CAQ  CAT  CAU   180.00   0.0  0
 T26  CONST_15  CAR  CAS  CAT  CAU   180.00   0.0  0
 T26  CONST_16  NAY  CAR  CAS  CAT   180.00   0.0  0
 T26  CONST_17  NAY  CAR  CAP  CAO   180.00   0.0  0
 T26  CONST_18  CAE  CAC  CAA  CAN   180.00   0.0  0
 T26  CONST_19  CAG  CAB  CAA  CAN   180.00   0.0  0
 T26  CONST_20  CAH  CAF  CAE  CAC   180.00   0.0  0
 T26  CONST_21  CAH  CAF  CAG  CAB   180.00   0.0  0
 T26  CONST_22  OBE  CAK  NAX  CAL   180.00   0.0  0
 T26  CONST_23  HAO  CAO  CAQ  CAT   180.00   0.0  0
 T26  CONST_24  HAQ  CAQ  CAT  CAS   180.00   0.0  0
 T26  CONST_25  HAP  CAP  CAR  CAS   180.00   0.0  0
 T26  CONST_26  HAS  CAS  CAT  CAQ   180.00   0.0  0
 T26  CONST_27  HAE  CAE  CAC  CAA   180.00   0.0  0
 T26  CONST_28  HAG  CAG  CAB  CAA   180.00   0.0  0
 T26  CONST_29  HAB  CAB  CAA  CAC   180.00   0.0  0
 T26  CONST_30  HAC  CAC  CAA  CAB   180.00   0.0  0
 T26  CONST_31  HAX  NAX  CAK  CAI   180.00   0.0  0
 T26  CONST_32  CAN  NAY  CAR  CAS   180.00   0.0  0
 T26  CONST_33  CAN  NAY  CAR  CAP     0.00   0.0  0
 T26  CONST_35  CA   N    CAU  CAT   180.00   0.0  0
 T26  CONST_36  H    N    CAU  CAT     0.00   0.0  0
 T26  CONST_37  CA   N    CAU  OBC     0.00   0.0  0
 T26  Var_01    CAI  CAH  CAF  CAE    -5.06  30.0  2
 T26  Var_02    SBG  CAI  CAH  CAF    -0.73  30.0  2
 T26  Var_03    CAQ  CAT  CAU  N     -20.32  30.0  2
 T26  Var_04    CAA  CAN  NAY  CAR  -171.05  30.0  3
 T26  Var_05    CAC  CAA  CAN  NAY    50.03  30.0  2
 T26  Var_06    CB   CG   CD   OE2    -1.84  30.0  3
 T26  Var_07    CA   CB   CG   CD    176.65  30.0  3

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
 T26  chir_01  CA  CB  C  N  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
 T26  plan-1  CAH  0.020
 T26  plan-1  CAI  0.020
 T26  plan-1  SBG  0.020
 T26  plan-1  CAL  0.020
 T26  plan-1  SBH  0.020
 T26  plan-1  NAX  0.020
 T26  plan-1  CAK  0.020
 T26  plan-1  OBE  0.020
 T26  plan-1  HAX  0.020
 T26  plan-2  CAU  0.020
 T26  plan-2  CAT  0.020
 T26  plan-2  CAS  0.020
 T26  plan-2  CAQ  0.020
 T26  plan-2  CAR  0.020
 T26  plan-2  CAO  0.020
 T26  plan-2  CAP  0.020
 T26  plan-2  NAY  0.020
 T26  plan-2  HAQ  0.020
 T26  plan-2  HAS  0.020
 T26  plan-2  HAO  0.020
 T26  plan-2  HAP  0.020
 T26  plan-3  CAA  0.020
 T26  plan-3  CAN  0.020
 T26  plan-3  CAC  0.020
 T26  plan-3  CAE  0.020
 T26  plan-3  CAB  0.020
 T26  plan-3  CAG  0.020
 T26  plan-3  CAF  0.020
 T26  plan-3  CAH  0.020
 T26  plan-3  HAC  0.020
 T26  plan-3  HAB  0.020
 T26  plan-3  HAE  0.020
 T26  plan-3  HAG  0.020
 T26  plan-4  N    0.020
 T26  plan-4  CAU  0.020
 T26  plan-4  OBC  0.020
 T26  plan-4  CAT  0.020
 T26  plan-4  CA   0.020
 T26  plan-4  H    0.020
 T26  plan-5  CAR  0.020
 T26  plan-5  CAN  0.020
 T26  plan-5  NAY  0.020
 T26  plan-5  HAY  0.020
 T26  plan-6  OE2  0.020
 T26  plan-6  CD   0.020
 T26  plan-6  OE1  0.020
 T26  plan-6  CG   0.020
 T26  plan-7  C    0.020
 T26  plan-7  OXT  0.020
 T26  plan-7  O    0.020
 T26  plan-7  CA   0.020

