# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 09:38:53 2020
#   Inital geometry file: a 137 line input string
#   Ligand name: ~{N}-[4-ethanoyl-5-(4-morpholin-4-ylcarbonylphenyl)-1,3-thiazol-2-yl]piperazine-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)c1nc(NC(=O)C2CNCCN2)sc1c3ccc(cc3)C(=O)N4CCOCC4
#
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
 G7E  G7E  ~{N}-[4-ethanoyl-5-(4-morpholin-4-ylcarbonylphenyl)-1,3-thiazol-2-yl]piperazine-2-carboxamide  ligand  56  31  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_G7E
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
 G7E  CAE  C  CR16  0  -0.245   3.4067  -0.8163  -0.8345
 G7E  CAF  C  CR16  0  -0.257   3.2821  -0.4332   1.5340
 G7E  CAG  C  CR16  0  -0.253   2.0359  -0.9936  -0.8825
 G7E  CAH  C  CR16  0  -0.287   1.9047  -0.5818   1.4820
 G7E  CAK  C  CH2   0  -0.184   8.0759   1.8755   0.0611
 G7E  CAL  C  CH2   0  -0.174   6.0559   2.8782  -0.5153
 G7E  CAM  C  CH2   0  -0.332   7.5904   0.5247  -0.4346
 G7E  CAN  C  CH2   0  -0.335   5.4889   1.5647  -1.0325
 G7E  CAY  C  CR6   0  -0.083   4.0392  -0.5294   0.3733
 G7E  CAZ  C  CR6   0   0.065   1.2703  -0.8719   0.2758
 G7E  NBE  N  NT    0  -0.458   6.1400   0.4539  -0.3556
 G7E  OAD  O  O     0  -0.484   6.1359  -1.1688   1.2245
 G7E  OAT  O  O2    0  -0.481   7.4580   2.9321  -0.6403
 G7E  H1   H  HCR6  0   0.273   3.9855  -0.9043  -1.7455
 G7E  H2   H  HCR6  0   0.268   3.7603  -0.2221   2.4816
 G7E  H3   H  HCR6  0   0.262   1.5569  -1.2111  -1.8274
 G7E  H4   H  HCR6  0   0.267   1.3232  -0.4875   2.3905
 G7E  H6   H  HCH2  0   0.246   9.1517   1.9631  -0.0954
 G7E  H7   H  HCH2  0   0.248   5.6414   3.7069  -1.0909
 G7E  H8   H  HCH2  0   0.209   5.7561   3.0102   0.5339
 G7E  H9   H  HCH2  0   0.255   7.8859   0.3812  -1.4786
 G7E  H10  H  HCH2  0   0.271   8.0364  -0.2738   0.1524
 G7E  H11  H  HCH2  0   0.278   4.4162   1.5550  -0.8572
 G7E  H12  H  HCH2  0   0.254   5.6506   1.4788  -2.1110
 G7E  C1   C  CR5   0  -0.260  -0.1919  -0.9775   0.2187
 G7E  C2   C  CR5   0   0.257  -1.0307  -1.9730  -0.2031
 G7E  S1   S  S2    0   0.262  -1.1393   0.3754   0.7170
 G7E  N1   N  N     0  -0.402  -2.3694  -1.6943  -0.1389
 G7E  C5   C  CR5   0   0.298  -2.5816  -0.5142   0.3228
 G7E  C6   C  C     0   0.327  -0.6077  -3.3238  -0.6466
 G7E  C7   C  CH3   0  -0.766  -1.6970  -4.2462  -1.1124
 G7E  O1   O  O     0  -0.385   0.5584  -3.6525  -0.6210
 G7E  N2   N  NH1   0  -0.724  -3.8017   0.0876   0.5123
 G7E  C10  C  C     0   0.544  -5.0211  -0.3750   0.0755
 G7E  O2   O  O     0  -0.415  -5.1757  -1.4375  -0.4792
 G7E  C12  C  CH1   0  -0.257  -6.1435   0.6205   0.2865
 G7E  C13  C  CH2   0  -0.295  -6.1347   1.6495  -0.8672
 G7E  N3   N  NH1   0  -0.584  -7.4085  -0.0789   0.4016
 G7E  N4   N  NH1   0  -0.580  -7.2524   2.5689  -0.7999
 G7E  C16  C  CH2   0  -0.326  -8.5265   0.8539   0.4639
 G7E  C17  C  CH2   0  -0.319  -8.5223   1.8677  -0.6743
 G7E  H13  H  HCH3  0   0.267  -2.4565  -4.3737  -0.3408
 G7E  H14  H  HCH3  0   0.267  -2.2067  -3.8221  -1.9793
 G7E  H15  H  HCH3  0   0.258  -1.2823  -5.2157  -1.3784
 G7E  H16  H  HNH1  0   0.434  -3.8002   0.9718   0.9994
 G7E  H17  H  HCH1  0   0.266  -5.9743   1.1660   1.2236
 G7E  H18  H  HCH2  0   0.246  -5.2055   2.2235  -0.8713
 G7E  H19  H  HCH2  0   0.231  -6.1845   1.1076  -1.8186
 G7E  H20  H  HNH1  0   0.345  -7.5263  -0.6888  -0.4001
 G7E  H21  H  HNH1  0   0.346  -7.1314   3.1863  -0.0050
 G7E  H22  H  HCH2  0   0.240  -9.4560   0.2806   0.4663
 G7E  H23  H  HCH2  0   0.221  -8.4783   1.3846   1.4215
 G7E  H24  H  HCH2  0   0.236  -9.3189   2.6017  -0.5361
 G7E  H25  H  HCH2  0   0.220  -8.7246   1.3538  -1.6207
 G7E  CAX  C  C     0   0.517   5.5303  -0.4307   0.4588
 G7E  H5   H  HCH2  0   0.211   7.8818   1.9605   1.1395

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
 G7E  CAZ  CAG  aromatic  1.394  0.020  1.394
 G7E  CAZ  CAH  aromatic  1.393  0.020  1.393
 G7E  CAG  CAE  aromatic  1.383  0.020  1.383
 G7E  CAH  CAF  aromatic  1.386  0.020  1.386
 G7E  CAE  CAY  aromatic  1.393  0.020  1.393
 G7E  CAF  CAY  aromatic  1.389  0.020  1.389
 G7E  CAY  CAX  single    1.497  0.020  1.497
 G7E  CAN  CAL  single    1.521  0.020  1.521
 G7E  CAN  NBE  single    1.455  0.020  1.455
 G7E  CAL  OAT  single    1.409  0.020  1.409
 G7E  CAX  NBE  single    1.348  0.020  1.348
 G7E  CAX  OAD  double    1.224  0.020  1.224
 G7E  NBE  CAM  single    1.454  0.020  1.454
 G7E  OAT  CAK  single    1.411  0.020  1.411
 G7E  CAM  CAK  single    1.519  0.020  1.519
 G7E  CAE  H1   single    0.930  0.020  1.080
 G7E  CAF  H2   single    0.930  0.020  1.080
 G7E  CAG  H3   single    0.930  0.020  1.080
 G7E  CAH  H4   single    0.930  0.020  1.080
 G7E  CAK  H5   single    0.970  0.020  1.090
 G7E  CAK  H6   single    0.970  0.020  1.090
 G7E  CAL  H7   single    0.970  0.020  1.090
 G7E  CAL  H8   single    0.970  0.020  1.090
 G7E  CAM  H9   single    0.970  0.020  1.090
 G7E  CAM  H10  single    0.970  0.020  1.090
 G7E  CAN  H11  single    0.970  0.020  1.090
 G7E  CAN  H12  single    0.970  0.020  1.090
 G7E  CAZ  C1   single    1.467  0.020  1.467
 G7E  C1   C2   aromatic  1.368  0.020  1.368
 G7E  C1   S1   aromatic  1.725  0.020  1.725
 G7E  C2   N1   aromatic  1.369  0.020  1.369
 G7E  S1   C5   aromatic  1.740  0.020  1.740
 G7E  N1   C5   aromatic  1.285  0.020  1.285
 G7E  C2   C6   single    1.483  0.020  1.483
 G7E  C6   C7   single    1.501  0.020  1.501
 G7E  C6   O1   double    1.212  0.020  1.212
 G7E  C5   N2   single    1.374  0.020  1.374
 G7E  N2   C10  single    1.375  0.020  1.375
 G7E  C10  O2   double    1.209  0.020  1.209
 G7E  C10  C12  single    1.515  0.020  1.515
 G7E  C12  C13  single    1.546  0.020  1.546
 G7E  C12  N3   single    1.450  0.020  1.450
 G7E  C13  N4   single    1.449  0.020  1.449
 G7E  N3   C16  single    1.457  0.020  1.457
 G7E  C16  C17  single    1.524  0.020  1.524
 G7E  N4   C17  single    1.456  0.020  1.456
 G7E  C7   H13  single    0.970  0.020  1.090
 G7E  C7   H14  single    0.970  0.020  1.090
 G7E  C7   H15  single    0.970  0.020  1.090
 G7E  N2   H16  single    0.860  0.020  1.020
 G7E  C12  H17  single    0.970  0.020  1.090
 G7E  C13  H18  single    0.970  0.020  1.090
 G7E  C13  H19  single    0.970  0.020  1.090
 G7E  N3   H20  single    0.890  0.020  1.040
 G7E  N4   H21  single    0.890  0.020  1.040
 G7E  C16  H22  single    0.970  0.020  1.090
 G7E  C16  H23  single    0.970  0.020  1.090
 G7E  C17  H24  single    0.970  0.020  1.090
 G7E  C17  H25  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
 G7E  H1   CAE  CAY  120.22  3.000
 G7E  H1   CAE  CAG  119.35  3.000
 G7E  CAY  CAE  CAG  120.43  3.000
 G7E  H2   CAF  CAY  120.28  3.000
 G7E  H2   CAF  CAH  119.52  3.000
 G7E  CAY  CAF  CAH  120.18  3.000
 G7E  H3   CAG  CAZ  120.03  3.000
 G7E  H3   CAG  CAE  119.68  3.000
 G7E  CAZ  CAG  CAE  120.29  3.000
 G7E  H4   CAH  CAZ  119.99  3.000
 G7E  H4   CAH  CAF  119.52  3.000
 G7E  CAZ  CAH  CAF  120.47  3.000
 G7E  H6   CAK  H5   107.99  3.000
 G7E  H6   CAK  OAT  107.49  3.000
 G7E  H5   CAK  OAT  110.65  3.000
 G7E  H6   CAK  CAM  109.87  3.000
 G7E  H5   CAK  CAM  109.43  3.000
 G7E  OAT  CAK  CAM  111.34  3.000
 G7E  H8   CAL  H7   107.99  3.000
 G7E  H8   CAL  OAT  110.59  3.000
 G7E  H7   CAL  OAT  107.60  3.000
 G7E  H8   CAL  CAN  109.06  3.000
 G7E  H7   CAL  CAN  109.57  3.000
 G7E  OAT  CAL  CAN  111.95  3.000
 G7E  H10  CAM  H9   107.94  3.000
 G7E  H10  CAM  NBE  110.13  3.000
 G7E  H9   CAM  NBE  108.34  3.000
 G7E  H10  CAM  CAK  110.24  3.000
 G7E  H9   CAM  CAK  109.98  3.000
 G7E  NBE  CAM  CAK  110.15  3.000
 G7E  H12  CAN  H11  107.71  3.000
 G7E  H12  CAN  NBE  109.43  3.000
 G7E  H11  CAN  NBE  111.09  3.000
 G7E  H12  CAN  CAL  110.36  3.000
 G7E  H11  CAN  CAL  108.71  3.000
 G7E  NBE  CAN  CAL  109.53  3.000
 G7E  CAX  CAY  CAF  119.38  3.000
 G7E  CAX  CAY  CAE  121.02  3.000
 G7E  CAF  CAY  CAE  119.41  3.000
 G7E  C1   CAZ  CAH  120.16  3.000
 G7E  C1   CAZ  CAG  120.58  3.000
 G7E  CAH  CAZ  CAG  119.18  3.000
 G7E  CAX  NBE  CAN  125.43  3.000
 G7E  CAX  NBE  CAM  121.05  3.000
 G7E  CAN  NBE  CAM  112.58  3.000
 G7E  CAL  OAT  CAK  111.30  3.000
 G7E  S1   C1   C2   108.84  3.000
 G7E  S1   C1   CAZ  118.66  3.000
 G7E  C2   C1   CAZ  132.48  3.000
 G7E  C6   C2   N1   118.57  3.000
 G7E  C6   C2   C1   125.44  3.000
 G7E  N1   C2   C1   115.91  3.000
 G7E  C5   S1   C1    89.36  3.000
 G7E  C5   N1   C2   111.43  3.000
 G7E  N2   C5   N1   126.78  3.000
 G7E  N2   C5   S1   118.76  3.000
 G7E  N1   C5   S1   114.46  3.000
 G7E  O1   C6   C7   122.55  3.000
 G7E  O1   C6   C2   121.00  3.000
 G7E  C7   C6   C2   116.44  3.000
 G7E  H15  C7   H14  109.29  3.000
 G7E  H15  C7   H13  109.54  3.000
 G7E  H14  C7   H13  106.40  3.000
 G7E  H15  C7   C6   110.30  3.000
 G7E  H14  C7   C6   110.28  3.000
 G7E  H13  C7   C6   110.95  3.000
 G7E  H16  N2   C10  116.69  3.000
 G7E  H16  N2   C5   116.68  3.000
 G7E  C10  N2   C5   126.61  3.000
 G7E  C12  C10  O2   123.15  3.000
 G7E  C12  C10  N2   113.05  3.000
 G7E  O2   C10  N2   123.71  3.000
 G7E  H17  C12  N3   107.84  3.000
 G7E  H17  C12  C13  107.79  3.000
 G7E  N3   C12  C13  112.66  3.000
 G7E  H17  C12  C10  109.35  3.000
 G7E  N3   C12  C10  109.90  3.000
 G7E  C13  C12  C10  109.22  3.000
 G7E  H19  C13  H18  107.17  3.000
 G7E  H19  C13  N4   108.60  3.000
 G7E  H18  C13  N4   108.85  3.000
 G7E  H19  C13  C12  108.57  3.000
 G7E  H18  C13  C12  110.94  3.000
 G7E  N4   C13  C12  112.54  3.000
 G7E  H20  N3   C16  109.24  3.000
 G7E  H20  N3   C12  109.19  3.000
 G7E  C16  N3   C12  111.34  3.000
 G7E  H21  N4   C17  109.25  3.000
 G7E  H21  N4   C13  109.31  3.000
 G7E  C17  N4   C13  111.79  3.000
 G7E  H23  C16  H22  106.85  3.000
 G7E  H23  C16  C17  109.29  3.000
 G7E  H22  C16  C17  110.68  3.000
 G7E  H23  C16  N3   108.27  3.000
 G7E  H22  C16  N3   108.48  3.000
 G7E  C17  C16  N3   113.06  3.000
 G7E  H25  C17  H24  106.86  3.000
 G7E  H25  C17  C16  109.42  3.000
 G7E  H24  C17  C16  110.52  3.000
 G7E  H25  C17  N4   108.20  3.000
 G7E  H24  C17  N4   108.87  3.000
 G7E  C16  C17  N4   112.78  3.000
 G7E  OAD  CAX  NBE  123.36  3.000
 G7E  OAD  CAX  CAY  119.27  3.000
 G7E  NBE  CAX  CAY  117.34  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
 G7E  CONST_01  CAH  CAZ  CAG  CAE     0.00   0.0  0
 G7E  CONST_02  C1   CAZ  CAG  CAE   180.00   0.0  0
 G7E  CONST_03  CAH  CAF  CAY  CAE     0.00   0.0  0
 G7E  CONST_04  CAG  CAZ  CAH  CAF     0.00   0.0  0
 G7E  CONST_05  C1   CAZ  CAH  CAF   180.00   0.0  0
 G7E  CONST_06  CAG  CAE  CAY  CAF     0.00   0.0  0
 G7E  CONST_11  CAZ  CAG  CAE  CAY     0.00   0.0  0
 G7E  CONST_12  CAZ  CAH  CAF  CAY     0.00   0.0  0
 G7E  CONST_13  N1   C2   C1   CAZ   180.00   0.0  0
 G7E  CONST_14  C5   S1   C1   CAZ   180.00   0.0  0
 G7E  CONST_15  C5   N1   C2   C1      0.00   0.0  0
 G7E  CONST_16  N1   C5   S1   C1      0.00   0.0  0
 G7E  CONST_17  C5   S1   C1   C2      0.00   0.0  0
 G7E  CONST_18  S1   C5   N1   C2      0.00   0.0  0
 G7E  CONST_19  N1   C2   C1   S1      0.00   0.0  0
 G7E  CONST_20  CAX  CAY  CAE  CAG   180.00   0.0  0
 G7E  CONST_21  CAX  CAY  CAF  CAH   180.00   0.0  0
 G7E  CONST_22  C6   C2   C1   CAZ     0.00   0.0  0
 G7E  CONST_23  N2   C5   S1   C1    180.00   0.0  0
 G7E  CONST_24  N2   C5   N1   C2    180.00   0.0  0
 G7E  CONST_25  C6   C2   C1   S1    180.00   0.0  0
 G7E  CONST_26  C6   C2   N1   C5    180.00   0.0  0
 G7E  CONST_27  CAY  CAX  NBE  CAM   180.00   0.0  0
 G7E  CONST_29  H2   CAF  CAY  CAE   180.00   0.0  0
 G7E  CONST_30  H1   CAE  CAY  CAF   180.00   0.0  0
 G7E  CONST_31  H4   CAH  CAZ  CAG   180.00   0.0  0
 G7E  CONST_32  H3   CAG  CAZ  CAH   180.00   0.0  0
 G7E  CONST_33  OAD  CAX  NBE  CAM     0.00   0.0  0
 G7E  CONST_35  C12  C10  N2   C5    180.00   0.0  0
 G7E  CONST_36  C10  N2   C5   S1    180.00   0.0  0
 G7E  CONST_37  C10  N2   C5   N1      0.00   0.0  0
 G7E  CONST_38  H16  N2   C5   S1      0.00   0.0  0
 G7E  CONST_39  O2   C10  N2   C5      0.00   0.0  0
 G7E  Var_01    CAN  CAL  OAT  CAK   -58.61  30.0  1
 G7E  Var_02    CAN  NBE  CAM  CAK    53.43  30.0  1
 G7E  Var_03    CAM  NBE  CAN  CAL   -53.00  30.0  1
 G7E  Var_04    CAM  CAK  OAT  CAL    58.35  30.0  1
 G7E  Var_05    OAT  CAL  CAN  NBE    55.11  30.0  1
 G7E  Var_06    OAT  CAK  CAM  NBE   -55.23  30.0  1
 G7E  Var_07    C17  N4   C13  C12   -51.64  30.0  1
 G7E  Var_08    C17  C16  N3   C12    52.22  30.0  1
 G7E  Var_09    C16  C17  N4   C13    51.84  30.0  1
 G7E  Var_10    N4   C17  C16  N3    -52.53  30.0  1
 G7E  Var_11    NBE  CAX  CAY  CAE    56.52  30.0  2
 G7E  Var_12    C7   C6   C2   C1   -178.02  30.0  2
 G7E  Var_13    H13  C7   C6   C2    -56.37  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
 G7E  chir_01  C12  C10  C13  N3  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
 G7E  plan-1  CAZ  0.020
 G7E  plan-1  C1   0.020
 G7E  plan-1  C2   0.020
 G7E  plan-1  S1   0.020
 G7E  plan-1  N1   0.020
 G7E  plan-1  C5   0.020
 G7E  plan-1  C6   0.020
 G7E  plan-1  N2   0.020
 G7E  plan-2  CAE  0.020
 G7E  plan-2  CAF  0.020
 G7E  plan-2  CAG  0.020
 G7E  plan-2  CAH  0.020
 G7E  plan-2  CAY  0.020
 G7E  plan-2  CAZ  0.020
 G7E  plan-2  H1   0.020
 G7E  plan-2  H2   0.020
 G7E  plan-2  H3   0.020
 G7E  plan-2  H4   0.020
 G7E  plan-2  C1   0.020
 G7E  plan-2  CAX  0.020
 G7E  plan-3  CAM  0.020
 G7E  plan-3  CAN  0.020
 G7E  plan-3  CAY  0.020
 G7E  plan-3  NBE  0.020
 G7E  plan-3  OAD  0.020
 G7E  plan-3  CAX  0.020
 G7E  plan-4  C2   0.020
 G7E  plan-4  C6   0.020
 G7E  plan-4  C7   0.020
 G7E  plan-4  O1   0.020
 G7E  plan-5  C5   0.020
 G7E  plan-5  N2   0.020
 G7E  plan-5  C10  0.020
 G7E  plan-5  O2   0.020
 G7E  plan-5  C12  0.020
 G7E  plan-5  H16  0.020

