# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 13:17:08 2020
#   Inital geometry file: a 118 line input string
#   Ligand name: (2R,4S)-2-{(1R)-1-[(2,6-dimethoxybenzoyl)amino]-2-oxoethyl}-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cccc(OC)c1C(=O)N[C@H](C=O)[C@@H]2N[C@@H](C(O)=O)C(C)(C)S2
#
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
 7EP  7EP  '(2R,4S)-2-{(1R)-1-[(2,6-dimethoxybenzoyl)amino]-2-oxoethyl}-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid'  ligand  48  26  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_7EP
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
 7EP  C     C  C1    0   0.182  -0.6887   1.9185  -1.0387
 7EP  N     N  NH1   0  -0.606   0.7610   0.0718  -0.3469
 7EP  O     O  O     0  -0.346   0.1721   2.7215  -0.8075
 7EP  CA    C  CH1   0  -0.202  -0.4886   0.4153  -0.9602
 7EP  CB    C  CH1   0  -0.214  -1.6513  -0.2654  -0.2389
 7EP  CAA   C  CH3   0  -0.436   3.9248   3.0428   0.9256
 7EP  CAB   C  CH3   0  -0.435   3.2244  -3.8857  -0.7266
 7EP  OAF   O  OH1   0  -0.587  -5.5861  -1.9945   0.3846
 7EP  OAG   O  O     0  -0.469   1.9799   0.1536  -2.2470
 7EP  OAH   O  O     0  -0.421  -3.4319  -2.5258   0.6119
 7EP  CAJ   C  CR16  0  -0.229   5.4000  -0.8784   1.2372
 7EP  CAK   C  CR16  0  -0.409   4.9663   0.4364   1.1662
 7EP  CAL   C  CR16  0  -0.409   4.7248  -1.9132   0.6077
 7EP  NAN   N  NH1   0  -0.559  -2.8399  -0.3304  -1.0436
 7EP  SAQ   S  S2    0  -0.013  -2.0949   0.6358   1.3322
 7EP  CAR   C  C     0   0.572  -4.2892  -1.7390   0.3016
 7EP  CAS   C  C     0   0.534   1.9134   0.0091  -1.0390
 7EP  CAT   C  CR6   0   0.418   3.8140   0.7237   0.4356
 7EP  CAU   C  CR6   0   0.415   3.5751  -1.6168  -0.1223
 7EP  CAV   C  CR6   0  -0.314   3.1180  -0.3019  -0.2028
 7EP  CAY   C  CH1   0  -0.218  -4.0308  -0.3401  -0.2260
 7EP  CAZ   C  CT    0  -0.212  -3.8841   0.7078   0.9225
 7EP  H     H  H     0   0.194  -1.6894   2.2348  -1.3817
 7EP  HN    H  HNH1  0   0.409   0.8115   0.0311   0.6599
 7EP  HA    H  HCH1  0   0.319  -0.4806   0.0438  -1.9927
 7EP  HB    H  HCH1  0   0.308  -1.3337  -1.2650   0.0510
 7EP  HAA   H  HCH3  0   0.261   3.3350   3.9225   0.6818
 7EP  HAAA  H  HCH3  0   0.230   3.9461   2.9208   2.0114
 7EP  HAAB  H  HCH3  0   0.230   4.9460   3.1907   0.5660
 7EP  HAB   H  HCH3  0   0.232   4.2154  -4.0395  -1.1600
 7EP  HABA  H  HCH3  0   0.232   3.2192  -4.2719   0.2953
 7EP  HABB  H  HCH3  0   0.262   2.4944  -4.4360  -1.3144
 7EP  HAC   H  HCH3  0   0.251  -4.0352   2.8559   1.1417
 7EP  HACA  H  HCH3  0   0.232  -3.7113   2.3565  -0.5127
 7EP  HACB  H  HCH3  0   0.243  -5.3210   2.1360   0.1716
 7EP  HAD   H  HCH3  0   0.247  -5.7663   0.3883   1.9389
 7EP  HADA  H  HCH3  0   0.246  -4.4271  -0.5409   2.6365
 7EP  HADB  H  HCH3  0   0.254  -4.5477   1.1887   2.9172
 7EP  HOAF  H  HOH1  0   0.484  -5.7322  -2.8765   0.7607
 7EP  HAJ   H  HCR6  0   0.267   6.2947  -1.1045   1.8023
 7EP  HAK   H  HCR6  0   0.280   5.5241   1.2112   1.6725
 7EP  HAL   H  HCR6  0   0.280   5.0991  -2.9234   0.6932
 7EP  HNAN  H  HNH1  0   0.380  -2.8958   0.4333  -1.7037
 7EP  HAY   H  HCH1  0   0.313  -4.8793  -0.0533  -0.8509
 7EP  CAC   C  CH3   0  -0.626  -4.2528   2.0917   0.3958
 7EP  CAD   C  CH3   0  -0.648  -4.7013   0.4066   2.1739
 7EP  OAO   O  O2    0  -0.457   3.2932   1.9511   0.2855
 7EP  OAP   O  O2    0  -0.467   2.8326  -2.5260  -0.7753

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
 7EP  O    C     double    1.200  0.020  1.200
 7EP  CA   C     single    1.519  0.020  1.519
 7EP  C    H     single    0.930  0.020  1.080
 7EP  CAS  N     single    1.346  0.020  1.346
 7EP  N    CA    single    1.434  0.020  1.434
 7EP  N    HN    single    0.860  0.020  1.020
 7EP  CA   CB    single    1.528  0.020  1.528
 7EP  CA   HA    single    0.970  0.020  1.090
 7EP  SAQ  CB    single    1.865  0.020  1.865
 7EP  CB   NAN   single    1.437  0.020  1.437
 7EP  CB   HB    single    0.970  0.020  1.090
 7EP  CAA  OAO   single    1.414  0.020  1.414
 7EP  CAA  HAA   single    0.970  0.020  1.090
 7EP  CAA  HAAA  single    0.970  0.020  1.090
 7EP  CAA  HAAB  single    0.970  0.020  1.090
 7EP  CAB  OAP   single    1.416  0.020  1.416
 7EP  CAB  HAB   single    0.970  0.020  1.090
 7EP  CAB  HABA  single    0.970  0.020  1.090
 7EP  CAB  HABB  single    0.970  0.020  1.090
 7EP  CAC  CAZ   single    1.526  0.020  1.526
 7EP  CAC  HAC   single    0.970  0.020  1.090
 7EP  CAC  HACA  single    0.970  0.020  1.090
 7EP  CAC  HACB  single    0.970  0.020  1.090
 7EP  CAZ  CAD   single    1.525  0.020  1.525
 7EP  CAD  HAD   single    0.970  0.020  1.090
 7EP  CAD  HADA  single    0.970  0.020  1.090
 7EP  CAD  HADB  single    0.970  0.020  1.090
 7EP  CAR  OAF   single    1.324  0.020  1.324
 7EP  OAF  HOAF  single    0.850  0.020  0.980
 7EP  CAS  OAG   double    1.218  0.020  1.218
 7EP  OAH  CAR   double    1.204  0.020  1.204
 7EP  CAJ  CAL   aromatic  1.387  0.020  1.387
 7EP  CAJ  CAK   aromatic  1.386  0.020  1.386
 7EP  CAJ  HAJ   single    0.930  0.020  1.080
 7EP  CAK  CAT   aromatic  1.394  0.020  1.394
 7EP  CAK  HAK   single    0.930  0.020  1.080
 7EP  CAL  CAU   aromatic  1.394  0.020  1.394
 7EP  CAL  HAL   single    0.930  0.020  1.080
 7EP  CAY  NAN   single    1.445  0.020  1.445
 7EP  NAN  HNAN  single    0.890  0.020  1.040
 7EP  CAT  OAO   single    1.342  0.020  1.342
 7EP  CAU  OAP   single    1.343  0.020  1.343
 7EP  CAZ  SAQ   single    1.837  0.020  1.837
 7EP  CAY  CAR   single    1.517  0.020  1.517
 7EP  CAV  CAS   single    1.499  0.020  1.499
 7EP  CAT  CAV   aromatic  1.394  0.020  1.394
 7EP  CAU  CAV   aromatic  1.394  0.020  1.394
 7EP  CAZ  CAY   single    1.562  0.020  1.562
 7EP  CAY  HAY   single    0.970  0.020  1.090

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
 7EP  H     C    CA    114.77  3.000
 7EP  H     C    O     121.23  3.000
 7EP  CA    C    O     123.92  3.000
 7EP  HN    N    CAS   117.93  3.000
 7EP  HN    N    CA    118.70  3.000
 7EP  CAS   N    CA    122.52  3.000
 7EP  HA    CA   CB    107.39  3.000
 7EP  HA    CA   N     108.36  3.000
 7EP  CB    CA   N     110.76  3.000
 7EP  HA    CA   C     106.70  3.000
 7EP  CB    CA   C     111.41  3.000
 7EP  N     CA   C     111.97  3.000
 7EP  HB    CB   SAQ   106.79  3.000
 7EP  HB    CB   NAN   110.43  3.000
 7EP  SAQ   CB   NAN   107.27  3.000
 7EP  HB    CB   CA    108.23  3.000
 7EP  NAN   CB   CA    112.66  3.000
 7EP  SAQ   CB   CA    111.31  3.000
 7EP  HAAB  CAA  HAAA  108.90  3.000
 7EP  HAAB  CAA  HAA   108.89  3.000
 7EP  HAAA  CAA  HAA   108.89  3.000
 7EP  HAAB  CAA  OAO   111.89  3.000
 7EP  HAAA  CAA  OAO   111.85  3.000
 7EP  HAA   CAA  OAO   106.31  3.000
 7EP  HABB  CAB  HABA  108.89  3.000
 7EP  HABB  CAB  HAB   108.87  3.000
 7EP  HABA  CAB  HAB   109.01  3.000
 7EP  HABB  CAB  OAP   106.37  3.000
 7EP  HABA  CAB  OAP   111.74  3.000
 7EP  HAB   CAB  OAP   111.87  3.000
 7EP  HOAF  OAF  CAR   110.32  3.000
 7EP  HAJ   CAJ  CAL   118.92  3.000
 7EP  HAJ   CAJ  CAK   118.92  3.000
 7EP  CAL   CAJ  CAK   122.15  3.000
 7EP  HAK   CAK  CAT   121.62  3.000
 7EP  HAK   CAK  CAJ   119.64  3.000
 7EP  CAT   CAK  CAJ   118.74  3.000
 7EP  HAL   CAL  CAU   121.73  3.000
 7EP  HAL   CAL  CAJ   119.54  3.000
 7EP  CAU   CAL  CAJ   118.73  3.000
 7EP  HNAN  NAN  CAY   109.21  3.000
 7EP  HNAN  NAN  CB    112.16  3.000
 7EP  CAY   NAN  CB    111.43  3.000
 7EP  CAZ   SAQ  CB     93.60  3.000
 7EP  CAY   CAR  OAH   124.80  3.000
 7EP  CAY   CAR  OAF   111.49  3.000
 7EP  OAH   CAR  OAF   123.71  3.000
 7EP  CAV   CAS  OAG   122.26  3.000
 7EP  CAV   CAS  N     114.26  3.000
 7EP  OAG   CAS  N     123.44  3.000
 7EP  CAV   CAT  OAO   115.34  3.000
 7EP  CAV   CAT  CAK   120.06  3.000
 7EP  OAO   CAT  CAK   124.61  3.000
 7EP  CAV   CAU  OAP   115.41  3.000
 7EP  CAV   CAU  CAL   120.08  3.000
 7EP  OAP   CAU  CAL   124.51  3.000
 7EP  CAU   CAV  CAT   120.24  3.000
 7EP  CAU   CAV  CAS   119.42  3.000
 7EP  CAT   CAV  CAS   120.26  3.000
 7EP  HAY   CAY  CAZ   108.51  3.000
 7EP  HAY   CAY  CAR   107.99  3.000
 7EP  CAZ   CAY  CAR   112.27  3.000
 7EP  HAY   CAY  NAN   108.36  3.000
 7EP  CAZ   CAY  NAN   109.53  3.000
 7EP  CAR   CAY  NAN   110.08  3.000
 7EP  CAY   CAZ  SAQ   103.25  3.000
 7EP  CAY   CAZ  CAD   114.89  3.000
 7EP  SAQ   CAZ  CAD   109.34  3.000
 7EP  CAY   CAZ  CAC   109.39  3.000
 7EP  SAQ   CAZ  CAC   110.36  3.000
 7EP  CAD   CAZ  CAC   109.45  3.000
 7EP  HACB  CAC  HACA  107.74  3.000
 7EP  HACB  CAC  HAC   107.90  3.000
 7EP  HACA  CAC  HAC   107.51  3.000
 7EP  HACB  CAC  CAZ   110.12  3.000
 7EP  HACA  CAC  CAZ   112.82  3.000
 7EP  HAC   CAC  CAZ   110.58  3.000
 7EP  HADB  CAD  HADA  107.40  3.000
 7EP  HADB  CAD  HAD   107.25  3.000
 7EP  HADA  CAD  HAD   108.82  3.000
 7EP  HADB  CAD  CAZ   110.03  3.000
 7EP  HADA  CAD  CAZ   112.67  3.000
 7EP  HAD   CAD  CAZ   110.47  3.000
 7EP  CAT   OAO  CAA   118.83  3.000
 7EP  CAU   OAP  CAB   118.71  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
 7EP  CONST_01  CAV   CAU  CAL  CAJ     0.00   0.0  0
 7EP  CONST_02  CAV   CAT  CAK  CAJ     0.00   0.0  0
 7EP  CONST_03  CAU   CAL  CAJ  CAK     0.00   0.0  0
 7EP  CONST_04  CAU   CAV  CAT  CAK     0.00   0.0  0
 7EP  CONST_05  CAT   CAK  CAJ  CAL     0.00   0.0  0
 7EP  CONST_06  CAT   CAV  CAU  CAL     0.00   0.0  0
 7EP  CONST_07  OAP   CAU  CAL  CAJ   180.00   0.0  0
 7EP  CONST_08  OAO   CAT  CAK  CAJ   180.00   0.0  0
 7EP  CONST_09  CAS   CAV  CAT  CAK   180.00   0.0  0
 7EP  CONST_10  CAS   CAV  CAU  CAL   180.00   0.0  0
 7EP  CONST_11  CAU   CAV  CAT  OAO   180.00   0.0  0
 7EP  CONST_12  CAT   CAV  CAU  OAP   180.00   0.0  0
 7EP  CONST_13  HAL   CAL  CAJ  CAK   180.00   0.0  0
 7EP  CONST_14  HAK   CAK  CAJ  CAL   180.00   0.0  0
 7EP  CONST_15  HAJ   CAJ  CAK  CAT   180.00   0.0  0
 7EP  CONST_16  CAV   CAS  N    CA    180.00   0.0  0
 7EP  CONST_17  HN    N    CAS  CAV     0.00   0.0  0
 7EP  CONST_18  HOAF  OAF  CAR  CAY   180.00   0.0  0
 7EP  CONST_19  OAG   CAS  N    CA      0.00   0.0  0
 7EP  Var_01    CAY   CAZ  SAQ  CB     15.53  30.0  1
 7EP  Var_02    CAT   CAV  CAS  N     -86.41  30.0  2
 7EP  Var_03    CAK   CAT  OAO  CAA    -1.31  30.0  1
 7EP  Var_04    CAL   CAU  OAP  CAB     0.29  30.0  1
 7EP  Var_05    HAC   CAC  CAZ  SAQ   -59.77  30.0  3
 7EP  Var_06    HAD   CAD  CAZ  SAQ  -176.77  30.0  3
 7EP  Var_07    HAA   CAA  OAO  CAT  -179.26  30.0  3
 7EP  Var_08    HAB   CAB  OAP  CAU   -61.19  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
 7EP  chir_01  CA   C    N    CB   negativ
 7EP  chir_02  CB   SAQ  NAN  CA   negativ
 7EP  chir_03  CAY  NAN  CAR  CAZ  negativ

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
 7EP  plan-1  CAJ   0.020
 7EP  plan-1  CAK   0.020
 7EP  plan-1  CAL   0.020
 7EP  plan-1  CAS   0.020
 7EP  plan-1  CAT   0.020
 7EP  plan-1  CAU   0.020
 7EP  plan-1  CAV   0.020
 7EP  plan-1  HAJ   0.020
 7EP  plan-1  HAK   0.020
 7EP  plan-1  HAL   0.020
 7EP  plan-1  OAO   0.020
 7EP  plan-1  OAP   0.020
 7EP  plan-2  N     0.020
 7EP  plan-2  CA    0.020
 7EP  plan-2  OAG   0.020
 7EP  plan-2  CAS   0.020
 7EP  plan-2  CAV   0.020
 7EP  plan-2  HN    0.020
 7EP  plan-3  OAF   0.020
 7EP  plan-3  OAH   0.020
 7EP  plan-3  CAR   0.020
 7EP  plan-3  CAY   0.020
 7EP  plan-3  HOAF  0.020
 7EP  plan-4  C     0.020
 7EP  plan-4  O     0.020
 7EP  plan-4  CA    0.020
 7EP  plan-4  H     0.020

