# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May 18 01:04:49 2020
#   Inital geometry file: a 149 line input string
#   Ligand name: (2R)-2-[[4-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]phenyl]sulfonylamino]pentanedioic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CC[C@@H](N[S](=O)(=O)c1ccc(COc2ccc(cc2)\C=C3/SC(=O)NC3=O)cc1)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
 N21  N21  '(2R)-2-[[4-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]phenyl]sulfonylamino]pentanedioic acid'  ligand  55  35  .  2021-08-15  2021-08-15  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_N21
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
 N21  OE1   O  O     0  -0.442  -5.9517  -4.0067   0.2598
 N21  CD    C  C     0   0.560  -5.0286  -3.2646   0.0348
 N21  OE2   O  OH1   0  -0.591  -3.8148  -3.6890  -0.2955
 N21  CG    C  CH2   0  -0.582  -5.0951  -1.7633   0.0858
 N21  CB    C  CH2   0  -0.449  -6.4603  -1.2497   0.5142
 N21  C     C  C     0   0.568  -7.7869   0.7688   1.2229
 N21  OXT   O  OH1   0  -0.590  -7.9263   0.4114   2.4908
 N21  O     O  O     0  -0.421  -8.6062   1.3854   0.5978
 N21  N     N  NC1   0  -0.738  -6.1844   0.9263  -0.5962
 N21  OBC   O  OS    0  -0.646  -5.2615   2.9999   0.4170
 N21  CAT   C  CR16  0  -0.221  -2.9602   0.6832  -1.6565
 N21  CAQ   C  CR16  0  -0.279  -1.7720  -0.0110  -1.5027
 N21  CAS   C  CR6   0  -0.203  -3.5059   1.3348  -0.5581
 N21  CAR   C  CR16  0  -0.228  -2.8781   1.3115   0.6793
 N21  CAP   C  CR16  0  -0.270  -1.6905   0.6096   0.8161
 N21  CAO   C  CR6   0   0.112  -1.1337  -0.0603  -0.2674
 N21  CAN   C  CH2   0  -0.275   0.1656  -0.7908  -0.1116
 N21  CAA   C  CR6   0   0.394   2.4747  -0.2155  -0.1366
 N21  CAB   C  CR16  0  -0.318   3.4416   0.7886  -0.2621
 N21  CAG   C  CR16  0  -0.298   4.7810   0.4821  -0.1857
 N21  CAC   C  CR16  0  -0.370   2.8807  -1.5332   0.0683
 N21  CAE   C  CR16  0  -0.281   4.2309  -1.8244   0.1423
 N21  CAF   C  CR6   0   0.148   5.2148  -0.8377   0.0190
 N21  CAH   C  C1    0  -0.248   6.5938  -1.2599   0.1146
 N21  SBG   S  S2    0   0.076   7.9824   1.1484  -0.2399
 N21  CAL   C  CR5   0   0.431   9.7484   0.9727  -0.1741
 N21  NAX   N  NR15  0  -0.684  10.0667  -0.3376   0.0427
 N21  CA    C  CH1   0  -0.212  -6.4596   0.2759   0.6618
 N21  CAK   C  CR5   0   0.632   9.0468  -1.2533   0.1686
 N21  CAI   C  CR5   0  -0.321   7.7432  -0.5691   0.0311
 N21  SAU   S  S     0   1.385  -5.0847   2.1243  -0.7289
 N21  OBD   O  OS    0  -0.650  -5.1963   2.6377  -2.0820
 N21  OBH   O  O     0  -0.396  10.5151   1.8861  -0.3037
 N21  OAY   O  O2    0  -0.456   1.1985   0.1816  -0.2263
 N21  HE2   H  HOH1  0   0.481  -3.7964  -4.6576  -0.3173
 N21  HG1C  H  HCH2  0   0.284  -4.3181  -1.4061   0.7692
 N21  HG2C  H  HCH2  0   0.287  -4.8163  -1.3838  -0.9007
 N21  HB1C  H  HCH2  0   0.263  -7.2269  -1.5459  -0.2062
 N21  HB2C  H  HCH2  0   0.276  -6.7359  -1.6910   1.4718
 N21  HA    H  HCH1  0   0.300  -5.6819   0.5340   1.3885
 N21  HXT   H  HOH1  0   0.489  -8.7852   0.7036   2.8322
 N21  H     H  HNC1  0   0.428  -6.4491   0.4636  -1.4561
 N21  HAT   H  HCR6  0   0.291  -3.4478   0.7077  -2.6220
 N21  HAQ   H  HCR6  0   0.274  -1.3416  -0.5236  -2.3537
 N21  HAR   H  HCR6  0   0.290  -3.2987   1.8288   1.5306
 N21  HAP   H  HCR6  0   0.273  -1.2002   0.5808   1.7810
 N21  HAN1  H  HCH2  0   0.256   0.2132  -1.2828   0.8647
 N21  HAN2  H  HCH2  0   0.258   0.2731  -1.5577  -0.8843
 N21  HAB   H  HCR6  0   0.277   3.1275   1.8120  -0.4218
 N21  HAC   H  HCR6  0   0.293   2.1682  -2.3395   0.1700
 N21  HAG   H  HCR6  0   0.261   5.4803   1.2994  -0.2879
 N21  HAE   H  HCR6  0   0.272   4.5298  -2.8530   0.3019
 N21  HAH   H  H     0   0.285   6.7271  -2.3240   0.2845
 N21  HAX   H  HNR5  0   0.441  11.0374  -0.6202   0.1093
 N21  OBE   O  O     0  -0.414   9.2208  -2.4335   0.3621

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
 N21  OE2  CD    single    1.328  0.020  1.328
 N21  CD   OE1   double    1.206  0.020  1.206
 N21  CD   CG    single    1.504  0.020  1.504
 N21  CG   CB    single    1.520  0.020  1.520
 N21  CB   CA    single    1.533  0.020  1.533
 N21  C    OXT   single    1.325  0.020  1.325
 N21  C    O     double    1.201  0.020  1.201
 N21  C    CA    single    1.523  0.020  1.523
 N21  N    CA    single    1.443  0.020  1.443
 N21  N    SAU   single    1.632  0.020  1.632
 N21  OBC  SAU   double    1.453  0.020  1.453
 N21  CAT  CAQ   aromatic  1.385  0.020  1.385
 N21  CAT  CAS   aromatic  1.389  0.020  1.389
 N21  CAQ  CAO   aromatic  1.391  0.020  1.391
 N21  CAS  CAR   aromatic  1.388  0.020  1.388
 N21  CAS  SAU   single    1.773  0.020  1.773
 N21  CAR  CAP   aromatic  1.386  0.020  1.386
 N21  CAP  CAO   aromatic  1.390  0.020  1.390
 N21  CAO  CAN   single    1.499  0.020  1.499
 N21  CAN  OAY   single    1.423  0.020  1.423
 N21  CAA  CAB   aromatic  1.400  0.020  1.400
 N21  CAA  CAC   aromatic  1.394  0.020  1.394
 N21  CAA  OAY   single    1.340  0.020  1.340
 N21  CAB  CAG   aromatic  1.376  0.020  1.376
 N21  CAG  CAF   aromatic  1.404  0.020  1.404
 N21  CAC  CAE   aromatic  1.383  0.020  1.383
 N21  CAE  CAF   aromatic  1.399  0.020  1.399
 N21  CAF  CAH   single    1.445  0.020  1.445
 N21  CAH  CAI   double    1.344  0.020  1.344
 N21  SBG  CAL   single    1.776  0.020  1.776
 N21  SBG  CAI   single    1.755  0.020  1.755
 N21  CAL  NAX   single    1.366  0.020  1.366
 N21  CAL  OBH   double    1.200  0.020  1.200
 N21  NAX  CAK   single    1.376  0.020  1.376
 N21  CAK  CAI   single    1.479  0.020  1.479
 N21  CAK  OBE   double    1.209  0.020  1.209
 N21  SAU  OBD   double    1.452  0.020  1.452
 N21  OE2  HE2   single    0.850  0.020  0.980
 N21  CG   HG1C  single    0.970  0.020  1.090
 N21  CG   HG2C  single    0.970  0.020  1.090
 N21  CB   HB1C  single    0.970  0.020  1.090
 N21  CB   HB2C  single    0.970  0.020  1.090
 N21  CA   HA    single    0.970  0.020  1.090
 N21  OXT  HXT   single    0.850  0.020  0.980
 N21  N    H     single    0.860  0.020  1.020
 N21  CAT  HAT   single    0.930  0.020  1.080
 N21  CAQ  HAQ   single    0.930  0.020  1.080
 N21  CAR  HAR   single    0.930  0.020  1.080
 N21  CAP  HAP   single    0.930  0.020  1.080
 N21  CAN  HAN1  single    0.970  0.020  1.090
 N21  CAN  HAN2  single    0.970  0.020  1.090
 N21  CAB  HAB   single    0.930  0.020  1.080
 N21  CAC  HAC   single    0.930  0.020  1.080
 N21  CAG  HAG   single    0.930  0.020  1.080
 N21  CAE  HAE   single    0.930  0.020  1.080
 N21  CAH  HAH   single    0.930  0.020  1.080
 N21  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
 N21  CG    CD   OE2   111.59  3.000
 N21  CG    CD   OE1   125.06  3.000
 N21  OE2   CD   OE1   123.35  3.000
 N21  HE2   OE2  CD    110.03  3.000
 N21  HG2C  CG   HG1C  105.61  3.000
 N21  HG2C  CG   CB    111.48  3.000
 N21  HG1C  CG   CB    110.56  3.000
 N21  HG2C  CG   CD    107.75  3.000
 N21  HG1C  CG   CD    108.39  3.000
 N21  CB    CG   CD    112.74  3.000
 N21  HB2C  CB   HB1C  106.99  3.000
 N21  HB2C  CB   CA    108.57  3.000
 N21  HB1C  CB   CA    109.49  3.000
 N21  HB2C  CB   CG    109.75  3.000
 N21  HB1C  CB   CG    110.64  3.000
 N21  CA    CB   CG    111.29  3.000
 N21  CA    C    O     124.68  3.000
 N21  CA    C    OXT   110.92  3.000
 N21  O     C    OXT   124.40  3.000
 N21  HXT   OXT  C     110.42  3.000
 N21  H     N    SAU   116.30  3.000
 N21  H     N    CA    119.01  3.000
 N21  SAU   N    CA    122.04  3.000
 N21  HAT   CAT  CAS   121.20  3.000
 N21  HAT   CAT  CAQ   119.82  3.000
 N21  CAS   CAT  CAQ   118.98  3.000
 N21  HAQ   CAQ  CAO   119.92  3.000
 N21  HAQ   CAQ  CAT   119.41  3.000
 N21  CAO   CAQ  CAT   120.67  3.000
 N21  SAU   CAS  CAR   119.74  3.000
 N21  SAU   CAS  CAT   118.85  3.000
 N21  CAR   CAS  CAT   121.30  3.000
 N21  HAR   CAR  CAP   119.85  3.000
 N21  HAR   CAR  CAS   121.20  3.000
 N21  CAP   CAR  CAS   118.95  3.000
 N21  HAP   CAP  CAO   120.03  3.000
 N21  HAP   CAP  CAR   119.30  3.000
 N21  CAO   CAP  CAR   120.67  3.000
 N21  CAN   CAO  CAP   120.07  3.000
 N21  CAN   CAO  CAQ   120.48  3.000
 N21  CAP   CAO  CAQ   119.42  3.000
 N21  HAN2  CAN  HAN1  108.10  3.000
 N21  HAN2  CAN  OAY   110.53  3.000
 N21  HAN1  CAN  OAY   110.34  3.000
 N21  HAN2  CAN  CAO   110.70  3.000
 N21  HAN1  CAN  CAO   110.46  3.000
 N21  OAY   CAN  CAO   106.73  3.000
 N21  OAY   CAA  CAC   124.58  3.000
 N21  OAY   CAA  CAB   116.07  3.000
 N21  CAC   CAA  CAB   119.35  3.000
 N21  HAB   CAB  CAG   120.08  3.000
 N21  HAB   CAB  CAA   119.41  3.000
 N21  CAG   CAB  CAA   120.51  3.000
 N21  HAG   CAG  CAF   121.65  3.000
 N21  HAG   CAG  CAB   117.15  3.000
 N21  CAF   CAG  CAB   121.20  3.000
 N21  HAC   CAC  CAE   118.77  3.000
 N21  HAC   CAC  CAA   121.81  3.000
 N21  CAE   CAC  CAA   119.42  3.000
 N21  HAE   CAE  CAF   119.27  3.000
 N21  HAE   CAE  CAC   118.51  3.000
 N21  CAF   CAE  CAC   122.23  3.000
 N21  CAH   CAF  CAE   117.33  3.000
 N21  CAH   CAF  CAG   125.37  3.000
 N21  CAE   CAF  CAG   117.29  3.000
 N21  HAH   CAH  CAI   114.12  3.000
 N21  HAH   CAH  CAF   114.44  3.000
 N21  CAI   CAH  CAF   131.44  3.000
 N21  CAI   SBG  CAL    91.89  3.000
 N21  OBH   CAL  NAX   126.78  3.000
 N21  OBH   CAL  SBG   123.80  3.000
 N21  NAX   CAL  SBG   109.42  3.000
 N21  HAX   NAX  CAK   121.22  3.000
 N21  HAX   NAX  CAL   120.09  3.000
 N21  CAK   NAX  CAL   118.69  3.000
 N21  HA    CA   N     109.68  3.000
 N21  HA    CA   C     107.35  3.000
 N21  N     CA   C     109.98  3.000
 N21  HA    CA   CB    107.39  3.000
 N21  N     CA   CB    111.39  3.000
 N21  C     CA   CB    110.93  3.000
 N21  OBE   CAK  CAI   126.42  3.000
 N21  OBE   CAK  NAX   123.89  3.000
 N21  CAI   CAK  NAX   109.69  3.000
 N21  CAK   CAI  SBG   110.31  3.000
 N21  CAK   CAI  CAH   120.70  3.000
 N21  SBG   CAI  CAH   129.00  3.000
 N21  OBD   SAU  CAS   108.40  3.000
 N21  OBD   SAU  OBC   120.84  3.000
 N21  CAS   SAU  OBC   107.50  3.000
 N21  OBD   SAU  N     106.48  3.000
 N21  CAS   SAU  N     105.38  3.000
 N21  OBC   SAU  N     107.24  3.000
 N21  CAA   OAY  CAN   118.91  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
 N21  CONST_01  CAP  CAO  CAQ  CAT    0.00   0.0  0
 N21  CONST_02  CAP  CAR  CAS  CAT    0.00   0.0  0
 N21  CONST_03  CAR  CAS  CAT  CAQ    0.00   0.0  0
 N21  CONST_04  CAR  CAP  CAO  CAQ    0.00   0.0  0
 N21  CONST_05  CAO  CAQ  CAT  CAS    0.00   0.0  0
 N21  CONST_06  CAO  CAP  CAR  CAS    0.00   0.0  0
 N21  CONST_07  CAF  CAG  CAB  CAA    0.00   0.0  0
 N21  CONST_08  CAF  CAE  CAC  CAA    0.00   0.0  0
 N21  CONST_09  CAE  CAC  CAA  CAB    0.00   0.0  0
 N21  CONST_10  CAE  CAF  CAG  CAB    0.00   0.0  0
 N21  CONST_11  CAC  CAA  CAB  CAG    0.00   0.0  0
 N21  CONST_12  CAC  CAE  CAF  CAG    0.00   0.0  0
 N21  CONST_13  CAI  CAK  NAX  CAL    0.00   0.0  0
 N21  CONST_14  CAN  CAO  CAQ  CAT  180.00   0.0  0
 N21  CONST_15  SAU  CAS  CAT  CAQ  180.00   0.0  0
 N21  CONST_16  CAN  CAO  CAP  CAR  180.00   0.0  0
 N21  CONST_17  SAU  CAS  CAR  CAP  180.00   0.0  0
 N21  CONST_18  CAH  CAF  CAG  CAB  180.00   0.0  0
 N21  CONST_19  OAY  CAA  CAB  CAG  180.00   0.0  0
 N21  CONST_20  CAH  CAF  CAE  CAC  180.00   0.0  0
 N21  CONST_21  OAY  CAA  CAC  CAE  180.00   0.0  0
 N21  CONST_22  OBE  CAK  NAX  CAL  180.00   0.0  0
 N21  CONST_23  HAR  CAR  CAS  CAT  180.00   0.0  0
 N21  CONST_24  HAP  CAP  CAO  CAQ  180.00   0.0  0
 N21  CONST_25  HAQ  CAQ  CAT  CAS  180.00   0.0  0
 N21  CONST_26  HAT  CAT  CAS  CAR  180.00   0.0  0
 N21  CONST_27  HAG  CAG  CAB  CAA  180.00   0.0  0
 N21  CONST_28  HAE  CAE  CAC  CAA  180.00   0.0  0
 N21  CONST_29  HAC  CAC  CAA  CAB  180.00   0.0  0
 N21  CONST_30  HAB  CAB  CAA  CAC  180.00   0.0  0
 N21  CONST_31  HAX  NAX  CAK  CAI  180.00   0.0  0
 N21  CONST_32  HE2  OE2  CD   OE1    0.00   0.0  0
 N21  CONST_33  HXT  OXT  C    O      0.00   0.0  0
 N21  Var_01    CAI  CAH  CAF  CAG   -0.55  30.0  2
 N21  Var_02    SBG  CAI  CAH  CAF   -0.31  30.0  2
 N21  Var_03    CAT  CAS  SAU  N     80.22  30.0  3
 N21  Var_04    OAY  CAN  CAO  CAQ   96.34  30.0  2
 N21  Var_05    CAB  CAA  OAY  CAN  179.80  30.0  3
 N21  Var_06    CA   N    SAU  CAS   71.78  30.0  1
 N21  Var_07    CB   CG   CD   OE1    2.36  30.0  3
 N21  Var_08    CA   CB   CG   CD   175.51  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
 N21  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
 N21  plan-1  CAH  0.020
 N21  plan-1  SBG  0.020
 N21  plan-1  CAL  0.020
 N21  plan-1  NAX  0.020
 N21  plan-1  CAK  0.020
 N21  plan-1  CAI  0.020
 N21  plan-1  OBH  0.020
 N21  plan-1  HAX  0.020
 N21  plan-1  OBE  0.020
 N21  plan-2  CAT  0.020
 N21  plan-2  CAQ  0.020
 N21  plan-2  CAS  0.020
 N21  plan-2  CAR  0.020
 N21  plan-2  CAP  0.020
 N21  plan-2  CAO  0.020
 N21  plan-2  CAN  0.020
 N21  plan-2  SAU  0.020
 N21  plan-2  HAT  0.020
 N21  plan-2  HAQ  0.020
 N21  plan-2  HAR  0.020
 N21  plan-2  HAP  0.020
 N21  plan-3  CAA  0.020
 N21  plan-3  CAB  0.020
 N21  plan-3  CAG  0.020
 N21  plan-3  CAC  0.020
 N21  plan-3  CAE  0.020
 N21  plan-3  CAF  0.020
 N21  plan-3  CAH  0.020
 N21  plan-3  OAY  0.020
 N21  plan-3  HAB  0.020
 N21  plan-3  HAC  0.020
 N21  plan-3  HAG  0.020
 N21  plan-3  HAE  0.020
 N21  plan-4  OE1  0.020
 N21  plan-4  CD   0.020
 N21  plan-4  OE2  0.020
 N21  plan-4  CG   0.020
 N21  plan-4  HE2  0.020
 N21  plan-5  C    0.020
 N21  plan-5  OXT  0.020
 N21  plan-5  O    0.020
 N21  plan-5  CA   0.020
 N21  plan-5  HXT  0.020

