# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 12:27:10 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  47  26  .  2021-08-05  2021-08-05  
;
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   0.148  -0.7220   1.9481  -1.0042
 7EP  N     N  NH1    0  -0.591   0.7560   0.1157  -0.3404
 7EP  O     O  O      0  -0.289   0.1063   2.7669  -0.7079
 7EP  CA    C  CH1    0  -0.185  -0.4997   0.4478  -0.9494
 7EP  CB    C  CH1    0  -0.229  -1.6536  -0.2482  -0.2285
 7EP  CAA   C  CH3    0  -0.468   4.1426   3.1191   0.7873
 7EP  CAB   C  CH3    0  -0.452   2.9967  -3.8129  -0.5691
 7EP  CAJ   C  CR16   0  -0.216   5.3951  -0.8663   1.2204
 7EP  CAK   C  CR16   0  -0.411   5.0402   0.4686   1.1010
 7EP  CAL   C  CR16   0  -0.376   4.6445  -1.8830   0.6500
 7EP  NAN   N  NH1    0  -0.553  -2.8346  -0.3421  -1.0324
 7EP  SAQ   S  S2     0  -0.090  -2.1195   0.6784   1.3266
 7EP  CAR   C  C      0   0.430  -4.2491  -1.8662   0.3426
 7EP  CAS   C  C      0   0.537   1.9163   0.1447  -1.0174
 7EP  CAT   C  CR6    0   0.534   3.8914   0.7952   0.3818
 7EP  CAU   C  CR6    0   0.365   3.4972  -1.5470  -0.0670
 7EP  CAV   C  CR6    0  -0.289   3.1186  -0.2115  -0.1950
 7EP  CAY   C  CH1    0  -0.206  -4.0210  -0.4371  -0.1974
 7EP  CAZ   C  CT     0  -0.112  -3.9153   0.6353   0.9322
 7EP  H     H  H      0   0.195  -1.7136   2.2507  -1.3856
 7EP  HN    H  HNH1   0   0.397   0.7858  -0.0500   0.6538
 7EP  HA    H  HCH1   0   0.292  -0.4946   0.0872  -1.9860
 7EP  HB    H  HCH1   0   0.295  -1.3374  -1.2409   0.0816
 7EP  HAA   H  HCH3   0   0.266   3.5956   4.0223   0.5294
 7EP  HAAA  H  HCH3   0   0.268   4.1803   3.0269   1.8756
 7EP  HAAB  H  HCH3   0   0.143   5.1626   3.2032   0.4040
 7EP  HAB   H  HCH3   0   0.237   3.9633  -4.0480  -1.0211
 7EP  HABA  H  HCH3   0   0.280   2.9978  -4.1540   0.4689
 7EP  HABB  H  HCH3   0   0.199   2.2173  -4.3416  -1.1113
 7EP  HAC   H  HCH3   0   0.215  -4.1747   2.7827   1.1418
 7EP  HACA  H  HCH3   0   0.288  -3.8318   2.2832  -0.5090
 7EP  HACB  H  HCH3   0   0.237  -5.4257   1.9892   0.1835
 7EP  HAD   H  HCH3   0   0.255  -5.7620   0.1975   1.9609
 7EP  HADA  H  HCH3   0   0.213  -4.3596  -0.6167   2.6611
 7EP  HADB  H  HCH3   0   0.255  -4.6036   1.1082   2.9255
 7EP  HAJ   H  HCR6   0   0.269   6.2877  -1.1231   1.7758
 7EP  HAK   H  HCR6   0   0.258   5.6553   1.2286   1.5618
 7EP  HAL   H  HCR6   0   0.260   4.9606  -2.9096   0.7684
 7EP  HNAN  H  HNH1   0   0.356  -2.9225   0.4617  -1.6416
 7EP  HAY   H  HCH1   0   0.245  -4.8811  -0.1798  -0.8209
 7EP  CAC   C  CH3    0  -0.665  -4.3555   1.9996   0.4047
 7EP  CAD   C  CH3    0  -0.663  -4.7022   0.3049   2.1943
 7EP  OAP   O  O2     0  -0.462   2.6890  -2.4352  -0.6695
 7EP  OAO   O  O2     0  -0.373   3.4411   2.0451   0.1926
 7EP  OAF   O  OC    -1  -0.708  -5.4410  -2.1990   0.4862
 7EP  OAG   O  O      0  -0.553   1.9948   0.4079  -2.2048
 7EP  OAH   O  O      0  -0.546  -3.2448  -2.5577   0.5947

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    1.202  0.020  1.202
 7EP  CA   C     single    1.518  0.020  1.518
 7EP  C    H     single    0.930  0.020  1.080
 7EP  CAS  N     single    1.344  0.020  1.344
 7EP  N    CA    single    1.435  0.020  1.435
 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    1.869  0.020  1.869
 7EP  CB   NAN   single    1.432  0.020  1.432
 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    1.415  0.020  1.415
 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    1.527  0.020  1.527
 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    1.524  0.020  1.524
 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   deloc     1.246  0.020  1.246
 7EP  CAS  OAG   double    1.219  0.020  1.219
 7EP  OAH  CAR   deloc     1.245  0.020  1.245
 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    1.454  0.020  1.454
 7EP  NAN  HNAN  single    0.890  0.020  1.040
 7EP  CAT  OAO   single    1.342  0.020  1.342
 7EP  CAU  OAP   single    1.344  0.020  1.344
 7EP  CAZ  SAQ   single    1.839  0.020  1.839
 7EP  CAY  CAR   single    1.545  0.020  1.545
 7EP  CAV  CAS   single    1.500  0.020  1.500
 7EP  CAT  CAV   aromatic  1.394  0.020  1.394
 7EP  CAU  CAV   aromatic  1.394  0.020  1.394
 7EP  CAZ  CAY   single    1.561  0.020  1.561
 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    114.50  3.000
 7EP  H     C    O     121.14  3.000
 7EP  CA    C    O     124.31  3.000
 7EP  HN    N    CAS   118.34  3.000
 7EP  HN    N    CA    118.85  3.000
 7EP  CAS   N    CA    122.48  3.000
 7EP  HA    CA   CB    107.42  3.000
 7EP  HA    CA   N     108.71  3.000
 7EP  CB    CA   N     110.81  3.000
 7EP  HA    CA   C     106.94  3.000
 7EP  CB    CA   C     110.89  3.000
 7EP  N     CA   C     111.87  3.000
 7EP  HB    CB   SAQ   106.73  3.000
 7EP  HB    CB   NAN   109.89  3.000
 7EP  SAQ   CB   NAN   107.10  3.000
 7EP  HB    CB   CA    109.32  3.000
 7EP  NAN   CB   CA    112.82  3.000
 7EP  SAQ   CB   CA    110.79  3.000
 7EP  HAAB  CAA  HAAA  108.88  3.000
 7EP  HAAB  CAA  HAA   108.81  3.000
 7EP  HAAA  CAA  HAA   108.90  3.000
 7EP  HAAB  CAA  OAO   111.95  3.000
 7EP  HAAA  CAA  OAO   111.83  3.000
 7EP  HAA   CAA  OAO   106.36  3.000
 7EP  HABB  CAB  HABA  108.83  3.000
 7EP  HABB  CAB  HAB   108.87  3.000
 7EP  HABA  CAB  HAB   108.96  3.000
 7EP  HABB  CAB  OAP   106.39  3.000
 7EP  HABA  CAB  OAP   111.82  3.000
 7EP  HAB   CAB  OAP   111.87  3.000
 7EP  HAJ   CAJ  CAL   118.92  3.000
 7EP  HAJ   CAJ  CAK   118.94  3.000
 7EP  CAL   CAJ  CAK   122.14  3.000
 7EP  HAK   CAK  CAT   121.61  3.000
 7EP  HAK   CAK  CAJ   119.65  3.000
 7EP  CAT   CAK  CAJ   118.75  3.000
 7EP  HAL   CAL  CAU   121.74  3.000
 7EP  HAL   CAL  CAJ   119.55  3.000
 7EP  CAU   CAL  CAJ   118.71  3.000
 7EP  HNAN  NAN  CAY   109.07  3.000
 7EP  HNAN  NAN  CB    110.94  3.000
 7EP  CAY   NAN  CB    110.79  3.000
 7EP  CAZ   SAQ  CB     93.06  3.000
 7EP  CAY   CAR  OAH   117.74  3.000
 7EP  CAY   CAR  OAF   115.39  3.000
 7EP  OAH   CAR  OAF   126.87  3.000
 7EP  CAV   CAS  OAG   122.28  3.000
 7EP  CAV   CAS  N     114.26  3.000
 7EP  OAG   CAS  N     123.44  3.000
 7EP  CAV   CAT  OAO   115.35  3.000
 7EP  CAV   CAT  CAK   120.07  3.000
 7EP  OAO   CAT  CAK   124.57  3.000
 7EP  CAV   CAU  OAP   115.39  3.000
 7EP  CAV   CAU  CAL   120.11  3.000
 7EP  OAP   CAU  CAL   124.50  3.000
 7EP  CAU   CAV  CAT   120.22  3.000
 7EP  CAU   CAV  CAS   119.71  3.000
 7EP  CAT   CAV  CAS   119.99  3.000
 7EP  HAY   CAY  CAZ   107.72  3.000
 7EP  HAY   CAY  CAR   107.52  3.000
 7EP  CAZ   CAY  CAR   113.12  3.000
 7EP  HAY   CAY  NAN   107.40  3.000
 7EP  CAZ   CAY  NAN   108.39  3.000
 7EP  CAR   CAY  NAN   112.44  3.000
 7EP  CAY   CAZ  SAQ   103.73  3.000
 7EP  CAY   CAZ  CAD   114.55  3.000
 7EP  SAQ   CAZ  CAD   109.38  3.000
 7EP  CAY   CAZ  CAC   110.13  3.000
 7EP  SAQ   CAZ  CAC   109.54  3.000
 7EP  CAD   CAZ  CAC   109.32  3.000
 7EP  HACB  CAC  HACA  107.64  3.000
 7EP  HACB  CAC  HAC   107.82  3.000
 7EP  HACA  CAC  HAC   107.45  3.000
 7EP  HACB  CAC  CAZ   110.10  3.000
 7EP  HACA  CAC  CAZ   112.53  3.000
 7EP  HAC   CAC  CAZ   111.11  3.000
 7EP  HADB  CAD  HADA  107.92  3.000
 7EP  HADB  CAD  HAD   107.69  3.000
 7EP  HADA  CAD  HAD   108.32  3.000
 7EP  HADB  CAD  CAZ   110.42  3.000
 7EP  HADA  CAD  CAZ   112.11  3.000
 7EP  HAD   CAD  CAZ   110.24  3.000
 7EP  CAU   OAP  CAB   118.74  3.000
 7EP  CAT   OAO  CAA   118.80  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  OAG  CAS  N    CA      0.00   0.0  0
 7EP  Var_01    CAY  CAZ  SAQ  CB     14.70  30.0  1
 7EP  Var_02    CAT  CAV  CAS  N     -95.85  30.0  2
 7EP  Var_03    CAK  CAT  OAO  CAA    -1.95  30.0  1
 7EP  Var_04    CAL  CAU  OAP  CAB     0.75  30.0  1
 7EP  Var_05    HAC  CAC  CAZ  SAQ   -59.66  30.0  3
 7EP  Var_06    HAD  CAD  CAZ  SAQ  -175.51  30.0  3
 7EP  Var_07    HAA  CAA  OAO  CAT  -178.52  30.0  3
 7EP  Var_08    HAB  CAB  OAP  CAU   -61.88  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  OAP  0.020
 7EP  plan-1  OAO  0.020
 7EP  plan-2  N    0.020
 7EP  plan-2  CA   0.020
 7EP  plan-2  CAS  0.020
 7EP  plan-2  CAV  0.020
 7EP  plan-2  HN   0.020
 7EP  plan-2  OAG  0.020
 7EP  plan-3  CAR  0.020
 7EP  plan-3  CAY  0.020
 7EP  plan-3  OAF  0.020
 7EP  plan-3  OAH  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

