# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 17:19:25 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  53  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 OK
;

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  -0.613  -6.4561  -4.0515  -0.0122
 N21  CD    C  C      0   0.409  -5.3383  -3.5078  -0.1224
 N21  OE2   O  OC    -1  -0.630  -4.2565  -4.0902  -0.3481
 N21  CG    C  CH2    0  -0.573  -5.2633  -1.9787   0.0227
 N21  CB    C  CH2    0  -0.397  -6.5595  -1.2907   0.4140
 N21  C     C  C      0   0.433  -7.7072   0.8570   1.1215
 N21  OXT   O  OC    -1  -0.605  -7.9710   0.5998   2.3094
 N21  O     O  O      0  -0.599  -8.3877   1.5288   0.3219
 N21  N     N  NC1    0  -0.712  -6.0441   0.8140  -0.7224
 N21  OBC   O  OS     0  -0.659  -5.1572   2.9655   0.4275
 N21  CAT   C  CR16   0  -0.202  -2.9319   0.4742  -1.5372
 N21  CAQ   C  CR16   0  -0.284  -1.7360  -0.2005  -1.3660
 N21  CAS   C  CR6    0  -0.195  -3.4412   1.2197  -0.4828
 N21  CAR   C  CR16   0  -0.223  -2.7770   1.2991   0.7310
 N21  CAP   C  CR16   0  -0.275  -1.5826   0.6122   0.8893
 N21  CAO   C  CR6    0   0.113  -1.0553  -0.1399  -0.1537
 N21  CAN   C  CH2    0  -0.276   0.2578  -0.8427   0.0142
 N21  CAA   C  CR6    0   0.394   2.5571  -0.2390  -0.1242
 N21  CAB   C  CR16   0  -0.319   3.5021   0.7710  -0.3384
 N21  CAG   C  CR16   0  -0.297   4.8481   0.4943  -0.2717
 N21  CAC   C  CR16   0  -0.370   2.9921  -1.5336   0.1558
 N21  CAE   C  CR16   0  -0.281   4.3491  -1.7961   0.2149
 N21  CAF   C  CR6    0   0.147   5.3113  -0.8015   0.0084
 N21  CAH   C  C1     0  -0.248   6.7001  -1.1910   0.1013
 N21  SBG   S  S2     0   0.075   8.0298   1.2381  -0.3271
 N21  CAL   C  CR5    0   0.431   9.7995   1.1064  -0.2653
 N21  NAX   N  NR15   0  -0.684  10.1501  -0.1904  -0.0181
 N21  CA    C  CH1    0  -0.245  -6.4080   0.2226   0.5705
 N21  CAK   C  CR5    0   0.632   9.1531  -1.1274   0.1330
 N21  CAI   C  CR5    0  -0.321   7.8329  -0.4777  -0.0134
 N21  SAU   S  S      0   1.359  -4.9806   2.0681  -0.7102
 N21  OBD   O  OS     0  -0.672  -5.0125   2.6434  -2.0494
 N21  OAY   O  O2     0  -0.456   1.2729   0.1304  -0.2101
 N21  HG1C  H  HCH2   0   0.211  -4.4827  -1.7407   0.7547
 N21  HG2C  H  HCH2   0   0.233  -4.8917  -1.5645  -0.9198
 N21  HB1C  H  HCH2   0   0.208  -7.3378  -1.4962  -0.3268
 N21  HB2C  H  HCH2   0   0.219  -6.9227  -1.6900   1.3626
 N21  HA    H  HCH1   0   0.241  -5.6028   0.4038   1.2898
 N21  H     H  HNC1   0   0.393  -6.8974   1.1157  -1.1977
 N21  HAT   H  HCR6   0   0.286  -3.4574   0.4118  -2.4806
 N21  HAQ   H  HCR6   0   0.269  -1.3321  -0.7859  -2.1825
 N21  HAR   H  HCR6   0   0.284  -3.1776   1.8826   1.5485
 N21  HAP   H  HCR6   0   0.269  -1.0628   0.6624   1.8380
 N21  HAN1  H  HCH2   0   0.256   0.3468  -1.2578   1.0228
 N21  HAN2  H  HCH2   0   0.257   0.3497  -1.6647  -0.7018
 N21  HAB   H  HCR6   0   0.277   3.1651   1.7757  -0.5583
 N21  HAC   H  HCR6   0   0.293   2.2968  -2.3441   0.3242
 N21  HAG   H  HCR6   0   0.260   5.5300   1.3142  -0.4474
 N21  HAE   H  HCR6   0   0.272   4.6709  -2.8071   0.4315
 N21  HAH   H  H      0   0.285   6.8579  -2.2460   0.3039
 N21  HAX   H  HNR5   0   0.441  11.1276  -0.4483   0.0468
 N21  OBE   O  O      0  -0.414   9.3566  -2.2981   0.3531
 N21  OBH   O  O      0  -0.396  10.5437   2.0341  -0.4221

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    deloc     1.249  0.020  1.249
 N21  CD   OE1   deloc     1.248  0.020  1.248
 N21  CD   CG    single    1.538  0.020  1.538
 N21  CG   CB    single    1.519  0.020  1.519
 N21  CB   CA    single    1.529  0.020  1.529
 N21  C    OXT   deloc     1.244  0.020  1.244
 N21  C    O     deloc     1.247  0.020  1.247
 N21  C    CA    single    1.547  0.020  1.547
 N21  N    CA    single    1.468  0.020  1.468
 N21  N    SAU   single    1.644  0.020  1.644
 N21  OBC  SAU   double    1.460  0.020  1.460
 N21  CAT  CAQ   aromatic  1.384  0.020  1.384
 N21  CAT  CAS   aromatic  1.388  0.020  1.388
 N21  CAQ  CAO   aromatic  1.392  0.020  1.392
 N21  CAS  CAR   aromatic  1.386  0.020  1.386
 N21  CAS  SAU   single    1.772  0.020  1.772
 N21  CAR  CAP   aromatic  1.387  0.020  1.387
 N21  CAP  CAO   aromatic  1.390  0.020  1.390
 N21  CAO  CAN   single    1.499  0.020  1.499
 N21  CAN  OAY   single    1.424  0.020  1.424
 N21  CAA  CAB   aromatic  1.400  0.020  1.400
 N21  CAA  CAC   aromatic  1.394  0.020  1.394
 N21  CAA  OAY   single    1.339  0.020  1.339
 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    1.377  0.020  1.377
 N21  CAK  CAI   single    1.479  0.020  1.479
 N21  CAK  OBE   double    1.208  0.020  1.208
 N21  SAU  OBD   double    1.458  0.020  1.458
 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  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   116.00  3.000
 N21  CG    CD   OE1   117.94  3.000
 N21  OE2   CD   OE1   126.06  3.000
 N21  HG2C  CG   HG1C  104.53  3.000
 N21  HG2C  CG   CB    109.89  3.000
 N21  HG1C  CG   CB    109.71  3.000
 N21  HG2C  CG   CD    108.16  3.000
 N21  HG1C  CG   CD    108.28  3.000
 N21  CB    CG   CD    115.67  3.000
 N21  HB2C  CB   HB1C  106.44  3.000
 N21  HB2C  CB   CA    107.83  3.000
 N21  HB1C  CB   CA    109.01  3.000
 N21  HB2C  CB   CG    110.01  3.000
 N21  HB1C  CB   CG    110.34  3.000
 N21  CA    CB   CG    112.96  3.000
 N21  CA    C    O     116.81  3.000
 N21  CA    C    OXT   115.69  3.000
 N21  O     C    OXT   127.47  3.000
 N21  H     N    SAU   108.56  3.000
 N21  H     N    CA    108.75  3.000
 N21  SAU   N    CA    117.46  3.000
 N21  HAT   CAT  CAS   121.01  3.000
 N21  HAT   CAT  CAQ   119.97  3.000
 N21  CAS   CAT  CAQ   119.01  3.000
 N21  HAQ   CAQ  CAO   119.87  3.000
 N21  HAQ   CAQ  CAT   119.52  3.000
 N21  CAO   CAQ  CAT   120.61  3.000
 N21  SAU   CAS  CAR   120.08  3.000
 N21  SAU   CAS  CAT   118.58  3.000
 N21  CAR   CAS  CAT   121.35  3.000
 N21  HAR   CAR  CAP   120.00  3.000
 N21  HAR   CAR  CAS   121.03  3.000
 N21  CAP   CAR  CAS   118.97  3.000
 N21  HAP   CAP  CAO   120.03  3.000
 N21  HAP   CAP  CAR   119.37  3.000
 N21  CAO   CAP  CAR   120.60  3.000
 N21  CAN   CAO  CAP   120.14  3.000
 N21  CAN   CAO  CAQ   120.38  3.000
 N21  CAP   CAO  CAQ   119.46  3.000
 N21  HAN2  CAN  HAN1  108.15  3.000
 N21  HAN2  CAN  OAY   110.52  3.000
 N21  HAN1  CAN  OAY   110.27  3.000
 N21  HAN2  CAN  CAO   110.65  3.000
 N21  HAN1  CAN  CAO   110.63  3.000
 N21  OAY   CAN  CAO   106.64  3.000
 N21  OAY   CAA  CAC   124.63  3.000
 N21  OAY   CAA  CAB   116.02  3.000
 N21  CAC   CAA  CAB   119.35  3.000
 N21  HAB   CAB  CAG   120.08  3.000
 N21  HAB   CAB  CAA   119.39  3.000
 N21  CAG   CAB  CAA   120.53  3.000
 N21  HAG   CAG  CAF   121.62  3.000
 N21  HAG   CAG  CAB   117.18  3.000
 N21  CAF   CAG  CAB   121.20  3.000
 N21  HAC   CAC  CAE   118.82  3.000
 N21  HAC   CAC  CAA   121.79  3.000
 N21  CAE   CAC  CAA   119.40  3.000
 N21  HAE   CAE  CAF   119.26  3.000
 N21  HAE   CAE  CAC   118.50  3.000
 N21  CAF   CAE  CAC   122.24  3.000
 N21  CAH   CAF  CAE   117.37  3.000
 N21  CAH   CAF  CAG   125.34  3.000
 N21  CAE   CAF  CAG   117.29  3.000
 N21  HAH   CAH  CAI   114.16  3.000
 N21  HAH   CAH  CAF   114.42  3.000
 N21  CAI   CAH  CAF   131.42  3.000
 N21  CAI   SBG  CAL    91.90  3.000
 N21  OBH   CAL  NAX   126.77  3.000
 N21  OBH   CAL  SBG   123.81  3.000
 N21  NAX   CAL  SBG   109.42  3.000
 N21  HAX   NAX  CAK   121.23  3.000
 N21  HAX   NAX  CAL   120.07  3.000
 N21  CAK   NAX  CAL   118.70  3.000
 N21  HA    CA   N     109.26  3.000
 N21  HA    CA   C     108.40  3.000
 N21  N     CA   C     110.90  3.000
 N21  HA    CA   CB    107.70  3.000
 N21  N     CA   CB    109.47  3.000
 N21  C     CA   CB    111.04  3.000
 N21  OBE   CAK  CAI   126.44  3.000
 N21  OBE   CAK  NAX   123.88  3.000
 N21  CAI   CAK  NAX   109.68  3.000
 N21  CAK   CAI  SBG   110.31  3.000
 N21  CAK   CAI  CAH   120.73  3.000
 N21  SBG   CAI  CAH   128.96  3.000
 N21  OBD   SAU  CAS   109.01  3.000
 N21  OBD   SAU  OBC   118.08  3.000
 N21  CAS   SAU  OBC   107.42  3.000
 N21  OBD   SAU  N     106.26  3.000
 N21  CAS   SAU  N     101.40  3.000
 N21  OBC   SAU  N     113.35  3.000
 N21  CAA   OAY  CAN   119.01  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  Var_01    CAI  CAH  CAF  CAG     1.67  30.0  2
 N21  Var_02    SBG  CAI  CAH  CAF     0.01  30.0  2
 N21  Var_03    CAT  CAS  SAU  N      71.55  30.0  2
 N21  Var_04    OAY  CAN  CAO  CAQ    96.70  30.0  2
 N21  Var_05    CAB  CAA  OAY  CAN  -179.17  30.0  2
 N21  Var_06    CA   N    SAU  CAS    77.94  30.0  2
 N21  Var_07    CB   CG   CD   OE1     5.32  30.0  3
 N21  Var_08    CA   CB   CG   CD    178.75  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  HAX  0.020
 N21  plan-1  OBE  0.020
 N21  plan-1  OBH  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-5  C    0.020
 N21  plan-5  OXT  0.020
 N21  plan-5  O    0.020
 N21  plan-5  CA   0.020

