# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jun 12 10:06:59 2020
#   Inital geometry file: a 129 line input string
#   Ligand name: methyl 4-[({(4R)-4-hydroxy-1-[(3-methyl-1,2-oxazol-5-yl)acetyl]-L-prolyl}amino)methyl]benzoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)Cc3onc(C)c3)cc1
#
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
 ZTD  ZTD  'methyl 4-[({(4R)-4-hydroxy-1-[(3-methyl-1,2-oxazol-5-yl)acetyl]-L-prolyl}amino)methyl]benzoate'  ligand  52  29  .  2021-08-25  2021-08-25  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ZTD
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
 ZTD  CAA   C  CH3   0  -0.735   2.3889   4.9223  -0.9068
 ZTD  CAW   C  CR5   0   0.254   2.7261   3.4785  -1.0169
 ZTD  CAK   C  CR15  0  -0.521   2.9635   2.5568   0.0370
 ZTD  NAQ   N  N     0  -0.186   2.8456   2.8942  -2.1749
 ZTD  OAT   O  O     0  -0.343   3.1610   1.5905  -1.9191
 ZTD  CAZ   C  CR5   0   0.500   3.2252   1.3945  -0.6009
 ZTD  CAM   C  CH2   0  -0.728   3.5459   0.0345  -0.1095
 ZTD  CAU   C  C     0   0.591   2.3481  -0.8965  -0.2173
 ZTD  OAB   O  O     0  -0.481   1.3177  -0.5549  -0.7791
 ZTD  N     N  NR5   0  -0.473   2.4900  -2.1069   0.3359
 ZTD  CD2   C  CH2   0  -0.301   3.6708  -2.6376   0.9979
 ZTD  CG    C  CR15  0  -0.000   3.4700  -4.1442   0.8780
 ZTD  OD1   O  OH1   0  -0.666   3.7967  -4.6189  -0.4065
 ZTD  CB    C  CH2   0  -0.497   1.9656  -4.2747   1.0570
 ZTD  CA    C  CR15  0  -0.180   1.3934  -3.0565   0.3129
 ZTD  C     C  C     0   0.558   0.1793  -2.5024   1.0484
 ZTD  O     O  O     0  -0.478   0.2985  -1.8402   2.0648
 ZTD  NAR   N  NH1   0  -0.640  -1.0041  -2.8701   0.5323
 ZTD  CAL   C  CH2   0  -0.331  -2.2648  -2.5148   1.1265
 ZTD  CAX   C  CR6   0   0.081  -2.8234  -1.1796   0.6947
 ZTD  CAE   C  CR16  0  -0.300  -2.1289  -0.3065  -0.1333
 ZTD  CAG   C  CR16  0  -0.247  -2.6856   0.9105  -0.4945
 ZTD  CAF   C  CR16  0  -0.271  -4.0877  -0.8082   1.1509
 ZTD  CAH   C  CR16  0  -0.257  -4.6494   0.4026   0.7901
 ZTD  CAY   C  CR6   0  -0.095  -3.9485   1.2786  -0.0402
 ZTD  CBA   C  C     0   0.593  -4.4946   2.5917  -0.4594
 ZTD  CAI   C  CH3   0  -0.423  -6.3505   4.0360  -0.3536
 ZTD  OAD   O  O     0  -0.451  -3.8868   3.3898  -1.1331
 ZTD  OAS   O  O2    0  -0.457  -5.7249   2.7984  -0.0171
 ZTD  HAA1  H  HCH3  0   0.260   3.2132   5.4747  -0.4550
 ZTD  HAA2  H  HCH3  0   0.256   2.1804   5.3545  -1.8834
 ZTD  HAA3  H  HCH3  0   0.258   1.5151   5.0632  -0.2712
 ZTD  HAK   H  HCR5  0   0.277   2.9372   2.7398   1.0980
 ZTD  HAM1  H  HCH2  0   0.316   4.3855  -0.3854  -0.6725
 ZTD  HAM2  H  HCH2  0   0.314   3.8757   0.1046   0.9288
 ZTD  HD21  H  HCH2  0   0.271   4.5933  -2.3042   0.5217
 ZTD  HD22  H  HCH2  0   0.254   3.7061  -2.3391   2.0499
 ZTD  HA    H  HCR5  0   0.283   1.1352  -3.3149  -0.7184
 ZTD  HG    H  HCR5  0   0.247   4.0216  -4.6750   1.6615
 ZTD  HD1   H  HOH1  0   0.454   4.7397  -4.4920  -0.5513
 ZTD  HB1C  H  HCH2  0   0.277   1.5712  -5.2156   0.6760
 ZTD  HB2C  H  HCH2  0   0.266   1.7315  -4.2187   2.1216
 ZTD  HAR   H  HNH1  0   0.408  -1.0199  -3.3590  -0.3481
 ZTD  HAL1  H  HCH2  0   0.281  -2.9844  -3.2976   0.8825
 ZTD  HAL2  H  HCH2  0   0.271  -2.1602  -2.5231   2.2128
 ZTD  HAF   H  HCR6  0   0.258  -4.6424  -1.4775   1.7980
 ZTD  HAE   H  HCR6  0   0.276  -1.1472  -0.5668  -0.5045
 ZTD  HAH   H  HCR6  0   0.263  -5.6325   0.6559   1.1616
 ZTD  HAG   H  HCR6  0   0.260  -2.1285   1.5780  -1.1383
 ZTD  HAI1  H  HCH3  0   0.241  -5.8061   4.8826   0.0641
 ZTD  HAI2  H  HCH3  0   0.240  -6.4345   4.1596  -1.4330
 ZTD  HAI3  H  HCH3  0   0.253  -7.3439   3.9957   0.0830

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
 ZTD  CAA  CAW   single    1.487  0.020  1.487
 ZTD  CAW  CAK   aromatic  1.420  0.020  1.420
 ZTD  CAW  NAQ   aromatic  1.303  0.020  1.303
 ZTD  CAK  CAZ   aromatic  1.351  0.020  1.351
 ZTD  NAQ  OAT   aromatic  1.366  0.020  1.366
 ZTD  OAT  CAZ   aromatic  1.334  0.020  1.334
 ZTD  CAZ  CAM   single    1.481  0.020  1.481
 ZTD  CAM  CAU   single    1.521  0.020  1.521
 ZTD  CAU  OAB   double    1.222  0.020  1.222
 ZTD  CAU  N     single    1.338  0.020  1.338
 ZTD  N    CD2   single    1.454  0.020  1.454
 ZTD  N    CA    single    1.451  0.020  1.451
 ZTD  CD2  CG    single    1.525  0.020  1.525
 ZTD  CG   OD1   single    1.408  0.020  1.408
 ZTD  CG   CB    single    1.521  0.020  1.521
 ZTD  CB   CA    single    1.538  0.020  1.538
 ZTD  CA   C     single    1.524  0.020  1.524
 ZTD  C    O     double    1.219  0.020  1.219
 ZTD  C    NAR   single    1.342  0.020  1.342
 ZTD  NAR  CAL   single    1.438  0.020  1.438
 ZTD  CAL  CAX   single    1.510  0.020  1.510
 ZTD  CAX  CAF   aromatic  1.394  0.020  1.394
 ZTD  CAX  CAE   aromatic  1.389  0.020  1.389
 ZTD  CAF  CAH   aromatic  1.383  0.020  1.383
 ZTD  CAH  CAY   aromatic  1.396  0.020  1.396
 ZTD  CAE  CAG   aromatic  1.386  0.020  1.386
 ZTD  CAG  CAY   aromatic  1.392  0.020  1.392
 ZTD  CAY  CBA   single    1.483  0.020  1.483
 ZTD  CBA  OAS   single    1.324  0.020  1.324
 ZTD  CBA  OAD   double    1.208  0.020  1.208
 ZTD  CAI  OAS   single    1.427  0.020  1.427
 ZTD  CAA  HAA1  single    0.970  0.020  1.090
 ZTD  CAA  HAA2  single    0.970  0.020  1.090
 ZTD  CAA  HAA3  single    0.970  0.020  1.090
 ZTD  CAK  HAK   single    0.930  0.020  1.080
 ZTD  CAM  HAM1  single    0.970  0.020  1.090
 ZTD  CAM  HAM2  single    0.970  0.020  1.090
 ZTD  CD2  HD21  single    0.970  0.020  1.090
 ZTD  CD2  HD22  single    0.970  0.020  1.090
 ZTD  CA   HA    single    0.970  0.020  1.090
 ZTD  CG   HG    single    0.970  0.020  1.090
 ZTD  OD1  HD1   single    0.850  0.020  0.980
 ZTD  CB   HB1C  single    0.970  0.020  1.090
 ZTD  CB   HB2C  single    0.970  0.020  1.090
 ZTD  NAR  HAR   single    0.860  0.020  1.020
 ZTD  CAL  HAL1  single    0.970  0.020  1.090
 ZTD  CAL  HAL2  single    0.970  0.020  1.090
 ZTD  CAF  HAF   single    0.930  0.020  1.080
 ZTD  CAE  HAE   single    0.930  0.020  1.080
 ZTD  CAH  HAH   single    0.930  0.020  1.080
 ZTD  CAG  HAG   single    0.930  0.020  1.080
 ZTD  CAI  HAI1  single    0.970  0.020  1.090
 ZTD  CAI  HAI2  single    0.970  0.020  1.090
 ZTD  CAI  HAI3  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
 ZTD  HAA3  CAA  HAA2  108.57  3.000
 ZTD  HAA3  CAA  HAA1  107.40  3.000
 ZTD  HAA2  CAA  HAA1  108.40  3.000
 ZTD  HAA3  CAA  CAW   110.53  3.000
 ZTD  HAA2  CAA  CAW   111.27  3.000
 ZTD  HAA1  CAA  CAW   110.56  3.000
 ZTD  NAQ   CAW  CAK   110.69  3.000
 ZTD  NAQ   CAW  CAA   121.48  3.000
 ZTD  CAK   CAW  CAA   127.83  3.000
 ZTD  HAK   CAK  CAZ   128.01  3.000
 ZTD  HAK   CAK  CAW   128.08  3.000
 ZTD  CAZ   CAK  CAW   103.91  3.000
 ZTD  OAT   NAQ  CAW   106.43  3.000
 ZTD  CAZ   OAT  NAQ   109.66  3.000
 ZTD  CAM   CAZ  OAT   118.23  3.000
 ZTD  CAM   CAZ  CAK   132.46  3.000
 ZTD  OAT   CAZ  CAK   109.31  3.000
 ZTD  HAM2  CAM  HAM1  106.39  3.000
 ZTD  HAM2  CAM  CAU   110.16  3.000
 ZTD  HAM1  CAM  CAU   109.44  3.000
 ZTD  HAM2  CAM  CAZ   108.79  3.000
 ZTD  HAM1  CAM  CAZ   110.34  3.000
 ZTD  CAU   CAM  CAZ   111.59  3.000
 ZTD  N     CAU  OAB   122.15  3.000
 ZTD  N     CAU  CAM   116.15  3.000
 ZTD  OAB   CAU  CAM   121.70  3.000
 ZTD  CA    N    CD2   112.47  3.000
 ZTD  CA    N    CAU   120.34  3.000
 ZTD  CD2   N    CAU   127.19  3.000
 ZTD  HD22  CD2  HD21  108.01  3.000
 ZTD  HD22  CD2  CG    110.46  3.000
 ZTD  HD21  CD2  CG    112.29  3.000
 ZTD  HD22  CD2  N     111.37  3.000
 ZTD  HD21  CD2  N     112.12  3.000
 ZTD  CG    CD2  N     102.59  3.000
 ZTD  HG    CG   CB    111.86  3.000
 ZTD  HG    CG   OD1   111.87  3.000
 ZTD  CB    CG   OD1   107.94  3.000
 ZTD  HG    CG   CD2   110.87  3.000
 ZTD  CB    CG   CD2   101.87  3.000
 ZTD  OD1   CG   CD2   111.99  3.000
 ZTD  HD1   OD1  CG    108.67  3.000
 ZTD  HB2C  CB   HB1C  107.93  3.000
 ZTD  HB2C  CB   CA    110.58  3.000
 ZTD  HB1C  CB   CA    112.35  3.000
 ZTD  HB2C  CB   CG    108.82  3.000
 ZTD  HB1C  CB   CG    113.03  3.000
 ZTD  CA    CB   CG    104.07  3.000
 ZTD  HA    CA   C     110.66  3.000
 ZTD  HA    CA   CB    110.91  3.000
 ZTD  C     CA   CB    110.54  3.000
 ZTD  HA    CA   N     110.36  3.000
 ZTD  C     CA   N     110.89  3.000
 ZTD  CB    CA   N     103.27  3.000
 ZTD  NAR   C    O     123.75  3.000
 ZTD  NAR   C    CA    114.66  3.000
 ZTD  O     C    CA    121.47  3.000
 ZTD  HAR   NAR  CAL   117.86  3.000
 ZTD  HAR   NAR  C     118.87  3.000
 ZTD  CAL   NAR  C     123.11  3.000
 ZTD  HAL2  CAL  HAL1  106.28  3.000
 ZTD  HAL2  CAL  CAX   109.07  3.000
 ZTD  HAL1  CAL  CAX   109.05  3.000
 ZTD  HAL2  CAL  NAR   108.98  3.000
 ZTD  HAL1  CAL  NAR   107.97  3.000
 ZTD  CAX   CAL  NAR   115.12  3.000
 ZTD  CAF   CAX  CAE   118.74  3.000
 ZTD  CAE   CAX  CAL   122.75  3.000
 ZTD  CAF   CAX  CAL   118.51  3.000
 ZTD  HAE   CAE  CAG   119.11  3.000
 ZTD  HAE   CAE  CAX   120.47  3.000
 ZTD  CAG   CAE  CAX   120.41  3.000
 ZTD  HAG   CAG  CAY   119.89  3.000
 ZTD  HAG   CAG  CAE   119.34  3.000
 ZTD  CAY   CAG  CAE   120.77  3.000
 ZTD  HAF   CAF  CAH   119.26  3.000
 ZTD  HAF   CAF  CAX   119.66  3.000
 ZTD  CAH   CAF  CAX   121.08  3.000
 ZTD  HAH   CAH  CAY   120.94  3.000
 ZTD  HAH   CAH  CAF   119.01  3.000
 ZTD  CAY   CAH  CAF   120.05  3.000
 ZTD  CBA   CAY  CAH   122.62  3.000
 ZTD  CBA   CAY  CAG   118.44  3.000
 ZTD  CAH   CAY  CAG   118.94  3.000
 ZTD  OAS   CBA  OAD   123.41  3.000
 ZTD  OAD   CBA  CAY   123.87  3.000
 ZTD  OAS   CBA  CAY   112.72  3.000
 ZTD  HAI3  CAI  HAI2  109.39  3.000
 ZTD  HAI3  CAI  HAI1  109.38  3.000
 ZTD  HAI2  CAI  HAI1  109.28  3.000
 ZTD  HAI3  CAI  OAS   105.90  3.000
 ZTD  HAI2  CAI  OAS   111.45  3.000
 ZTD  HAI1  CAI  OAS   111.37  3.000
 ZTD  CAI   OAS  CBA   117.65  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
 ZTD  CONST_01  OAT   CAZ  CAK  CAW     0.00   0.0  0
 ZTD  CONST_02  CAZ   OAT  NAQ  CAW     0.00   0.0  0
 ZTD  CONST_03  OAT   NAQ  CAW  CAK     0.00   0.0  0
 ZTD  CONST_04  NAQ   OAT  CAZ  CAK     0.00   0.0  0
 ZTD  CONST_05  CAZ   CAK  CAW  NAQ     0.00   0.0  0
 ZTD  CONST_06  CAY   CAH  CAF  CAX     0.00   0.0  0
 ZTD  CONST_07  CAY   CAG  CAE  CAX     0.00   0.0  0
 ZTD  CONST_08  CAH   CAF  CAX  CAE     0.00   0.0  0
 ZTD  CONST_09  CAH   CAY  CAG  CAE     0.00   0.0  0
 ZTD  CONST_10  CAF   CAX  CAE  CAG     0.00   0.0  0
 ZTD  CONST_11  CAF   CAH  CAY  CAG     0.00   0.0  0
 ZTD  CONST_12  CAZ   CAK  CAW  CAA   180.00   0.0  0
 ZTD  CONST_13  OAT   NAQ  CAW  CAA   180.00   0.0  0
 ZTD  CONST_14  CAM   CAZ  CAK  CAW   180.00   0.0  0
 ZTD  CONST_15  CAM   CAZ  OAT  NAQ   180.00   0.0  0
 ZTD  CONST_16  CAH   CAF  CAX  CAL   180.00   0.0  0
 ZTD  CONST_17  CAG   CAE  CAX  CAL   180.00   0.0  0
 ZTD  CONST_18  CBA   CAY  CAG  CAE   180.00   0.0  0
 ZTD  CONST_19  CBA   CAY  CAH  CAF   180.00   0.0  0
 ZTD  CONST_20  HAK   CAK  CAW  NAQ   180.00   0.0  0
 ZTD  CONST_21  HAH   CAH  CAF  CAX   180.00   0.0  0
 ZTD  CONST_22  HAG   CAG  CAE  CAX   180.00   0.0  0
 ZTD  CONST_23  HAF   CAF  CAX  CAE   180.00   0.0  0
 ZTD  CONST_24  HAE   CAE  CAX  CAF   180.00   0.0  0
 ZTD  CONST_25  CD2   N    CAU  CAM     0.00   0.0  0
 ZTD  CONST_26  CA    N    CAU  CAM   180.00   0.0  0
 ZTD  CONST_27  CD2   N    CAU  OAB   180.00   0.0  0
 ZTD  CONST_28  CA    N    CAU  OAB     0.00   0.0  0
 ZTD  CONST_29  CAL   NAR  C    CA    180.00   0.0  0
 ZTD  CONST_30  HAR   NAR  C    CA      0.00   0.0  0
 ZTD  CONST_31  CAL   NAR  C    O       0.00   0.0  0
 ZTD  Var_01    CA    N    CD2  CG     22.89  30.0  1
 ZTD  Var_02    CAU   CAM  CAZ  CAK   103.41  30.0  2
 ZTD  Var_03    N     CAU  CAM  CAZ  -172.93  30.0  3
 ZTD  Var_04    CAF   CAX  CAL  NAR   175.38  30.0  2
 ZTD  Var_05    OAS   CBA  CAY  CAG   176.93  30.0  2
 ZTD  Var_06    HAA1  CAA  CAW  CAK    64.32  30.0  2
 ZTD  Var_07    CAX   CAL  NAR  C      87.13  30.0  3
 ZTD  Var_08    HAI1  CAI  OAS  CBA   -62.25  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
 ZTD  chir_01  CG  CD2  OD1  CB  positiv
 ZTD  chir_02  CA  N    C    CB  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
 ZTD  plan-1  CAA  0.020
 ZTD  plan-1  CAW  0.020
 ZTD  plan-1  CAK  0.020
 ZTD  plan-1  NAQ  0.020
 ZTD  plan-1  OAT  0.020
 ZTD  plan-1  CAZ  0.020
 ZTD  plan-1  CAM  0.020
 ZTD  plan-1  HAK  0.020
 ZTD  plan-2  CAL  0.020
 ZTD  plan-2  CAX  0.020
 ZTD  plan-2  CAE  0.020
 ZTD  plan-2  CAG  0.020
 ZTD  plan-2  CAF  0.020
 ZTD  plan-2  CAH  0.020
 ZTD  plan-2  CAY  0.020
 ZTD  plan-2  CBA  0.020
 ZTD  plan-2  HAF  0.020
 ZTD  plan-2  HAE  0.020
 ZTD  plan-2  HAH  0.020
 ZTD  plan-2  HAG  0.020
 ZTD  plan-3  CA   0.020
 ZTD  plan-3  C    0.020
 ZTD  plan-3  O    0.020
 ZTD  plan-3  NAR  0.020
 ZTD  plan-3  CAL  0.020
 ZTD  plan-3  HAR  0.020
 ZTD  plan-4  CAM  0.020
 ZTD  plan-4  CAU  0.020
 ZTD  plan-4  OAB  0.020
 ZTD  plan-4  N    0.020
 ZTD  plan-4  CD2  0.020
 ZTD  plan-4  CA   0.020
 ZTD  plan-5  CAY  0.020
 ZTD  plan-5  CBA  0.020
 ZTD  plan-5  OAD  0.020
 ZTD  plan-5  OAS  0.020

