# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 03:48:02 2020
#   Inital geometry file: a 129 line input string
#   Ligand name: (2~{R})-~{N}-[4-ethanoyl-5-[4-(2-oxidanylidenepyrrolidin-1-yl)phenyl]-1,3-thiazol-2-yl]piperazine-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)c1nc(NC(=O)[C@H]2CNCCN2)sc1c3ccc(cc3)N4CCCC4=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
 G7H  G7H  (2~{R})-~{N}-[4-ethanoyl-5-[4-(2-oxidanylidenepyrrolidin-1-yl)phenyl]-1,3-thiazol-2-yl]piperazine-2-carboxamide  ligand  52  29  .  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_G7H
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
 G7H  N    N  NH1   0  -0.584  -6.8980   0.4952  -0.5119
 G7H  CA   C  CH1   0  -0.257  -5.7056  -0.3274  -0.4530
 G7H  C    C  C     0   0.541  -4.4850   0.5433  -0.2340
 G7H  O    O  O     0  -0.415  -4.5286   1.6193   0.3141
 G7H  CB   C  CH2   0  -0.296  -5.7706  -1.3975   0.6620
 G7H  CAE  C  CR16  0  -0.288   2.2702  -0.8003   0.7035
 G7H  CAF  C  CR16  0  -0.259   2.7329   1.0072  -0.7905
 G7H  CAG  C  CR16  0  -0.321   3.6172  -1.1177   0.7401
 G7H  CAH  C  CR16  0  -0.293   4.0784   0.6933  -0.7697
 G7H  CAI  C  CH2   0  -0.475   7.7701  -2.1336   0.0573
 G7H  CAJ  C  CH2   0  -0.320  -8.1697  -1.3657   0.5364
 G7H  CAK  C  CH2   0  -0.325  -8.1044  -0.3215  -0.5720
 G7H  CAL  C  CH2   0  -0.586   8.2184  -0.6823   0.1403
 G7H  CAM  C  CH2   0  -0.291   6.3074  -2.0684   0.4802
 G7H  CAT  C  C     0   0.324   0.1843   3.0054   0.5759
 G7H  CAU  C  CR5   0   0.531   6.9575   0.1095  -0.1137
 G7H  CAW  C  CR6   0   0.058   1.8063   0.2737  -0.0511
 G7H  CAX  C  CR6   0   0.365   4.5438  -0.3731   0.0090
 G7H  CAY  C  CR5   0   0.292  -2.0419   0.4061  -0.4200
 G7H  CAZ  C  CR5   0   0.246  -0.3540   1.7086   0.1005
 G7H  CBA  C  CR5   0  -0.254   0.3731   0.5665  -0.1121
 G7H  NAO  N  N     0  -0.398  -1.7060   1.6005  -0.0892
 G7H  NAP  N  NH1   0  -0.580  -6.9763  -2.1982   0.5955
 G7H  NAR  N  NH1   0  -0.724  -3.3176  -0.0525  -0.6513
 G7H  NBC  N  NR5   0  -0.579   5.8926  -0.7372   0.0443
 G7H  OAB  O  O     0  -0.387   1.3584   3.1391   0.8464
 G7H  SAS  S  S2    0   0.254  -0.7102  -0.7049  -0.5502
 G7H  H1   H  HNH1  0   0.344  -6.9369   1.0869   0.3107
 G7H  H3   H  HCH1  0   0.267  -5.6105  -0.8507  -1.4134
 G7H  H4   H  HCH2  0   0.245  -4.9033  -2.0593   0.6166
 G7H  H5   H  HCH2  0   0.231  -5.7425  -0.8931   1.6345
 G7H  H6   H  HCH3  0   0.267  -1.6455   3.8334   1.3435
 G7H  H7   H  HCH3  0   0.258  -0.3234   5.0065   1.1349
 G7H  H8   H  HCH3  0   0.267  -1.2245   4.3805  -0.2611
 G7H  H9   H  HCR6  0   0.265   1.5789  -1.3914   1.2913
 G7H  H10  H  HCR6  0   0.257   2.3973   1.8237  -1.4149
 G7H  H11  H  HCR6  0   0.281   3.9340  -1.9510   1.3515
 G7H  H12  H  HCR6  0   0.276   4.7543   1.2687  -1.3808
 G7H  H13  H  HCH2  0   0.255   7.8454  -2.4949  -0.9689
 G7H  H14  H  HCH2  0   0.263   8.3456  -2.8021   0.6937
 G7H  H15  H  HCH2  0   0.221  -8.2803  -0.8611   1.5026
 G7H  H16  H  HCH2  0   0.236  -9.0438  -2.0082   0.4104
 G7H  H17  H  HCH2  0   0.240  -8.9723   0.3396  -0.5313
 G7H  H18  H  HCH2  0   0.221  -8.1312  -0.8230  -1.5457
 G7H  H19  H  HCH2  0   0.280   8.5792  -0.4269   1.1415
 G7H  H20  H  HCH2  0   0.281   8.9997  -0.4087  -0.5675
 G7H  H21  H  HCH2  0   0.267   5.6940  -2.8332   0.0049
 G7H  H22  H  HCH2  0   0.253   6.2000  -2.1711   1.5640
 G7H  H23  H  HNH1  0   0.345  -6.9400  -2.7904  -0.2264
 G7H  H25  H  HNH1  0   0.433  -3.4015  -0.9439  -1.1175
 G7H  OAC  O  O     0  -0.465   6.8951   1.2931  -0.3774
 G7H  CAA  C  CH3   0  -0.768  -0.8055   4.1271   0.7145

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
 G7H  CAI  CAM  single    1.524  0.020  1.524
 G7H  CAI  CAL  single    1.521  0.020  1.521
 G7H  CAM  NBC  single    1.461  0.020  1.461
 G7H  CAL  CAU  single    1.510  0.020  1.510
 G7H  CAG  CAE  aromatic  1.384  0.020  1.384
 G7H  CAG  CAX  aromatic  1.396  0.020  1.396
 G7H  NBC  CAX  single    1.398  0.020  1.398
 G7H  NBC  CAU  single    1.370  0.020  1.370
 G7H  CAE  CAW  aromatic  1.392  0.020  1.392
 G7H  CAX  CAH  aromatic  1.400  0.020  1.400
 G7H  CAU  OAC  double    1.214  0.020  1.214
 G7H  CAW  CBA  single    1.464  0.020  1.464
 G7H  CAW  CAF  aromatic  1.394  0.020  1.394
 G7H  CAA  CAT  single    1.502  0.020  1.502
 G7H  CAH  CAF  aromatic  1.382  0.020  1.382
 G7H  CBA  CAZ  aromatic  1.371  0.020  1.371
 G7H  CBA  SAS  aromatic  1.727  0.020  1.727
 G7H  CAT  CAZ  single    1.482  0.020  1.482
 G7H  CAT  OAB  double    1.212  0.020  1.212
 G7H  CAZ  NAO  aromatic  1.370  0.020  1.370
 G7H  SAS  CAY  aromatic  1.739  0.020  1.739
 G7H  NAO  CAY  aromatic  1.284  0.020  1.284
 G7H  CAY  NAR  single    1.375  0.020  1.375
 G7H  NAR  C    single    1.376  0.020  1.376
 G7H  O    C    double    1.208  0.020  1.208
 G7H  C    CA   single    1.515  0.020  1.515
 G7H  CA   N    single    1.450  0.020  1.450
 G7H  CA   CB   single    1.547  0.020  1.547
 G7H  N    CAK  single    1.458  0.020  1.458
 G7H  CB   NAP  single    1.449  0.020  1.449
 G7H  CAK  CAJ  single    1.524  0.020  1.524
 G7H  NAP  CAJ  single    1.456  0.020  1.456
 G7H  N    H1   single    0.890  0.020  1.040
 G7H  CA   H3   single    0.970  0.020  1.090
 G7H  CB   H4   single    0.970  0.020  1.090
 G7H  CB   H5   single    0.970  0.020  1.090
 G7H  CAA  H6   single    0.970  0.020  1.090
 G7H  CAA  H7   single    0.970  0.020  1.090
 G7H  CAA  H8   single    0.970  0.020  1.090
 G7H  CAE  H9   single    0.930  0.020  1.080
 G7H  CAF  H10  single    0.930  0.020  1.080
 G7H  CAG  H11  single    0.930  0.020  1.080
 G7H  CAH  H12  single    0.930  0.020  1.080
 G7H  CAI  H13  single    0.970  0.020  1.090
 G7H  CAI  H14  single    0.970  0.020  1.090
 G7H  CAJ  H15  single    0.970  0.020  1.090
 G7H  CAJ  H16  single    0.970  0.020  1.090
 G7H  CAK  H17  single    0.970  0.020  1.090
 G7H  CAK  H18  single    0.970  0.020  1.090
 G7H  CAL  H19  single    0.970  0.020  1.090
 G7H  CAL  H20  single    0.970  0.020  1.090
 G7H  CAM  H21  single    0.970  0.020  1.090
 G7H  CAM  H22  single    0.970  0.020  1.090
 G7H  NAP  H23  single    0.890  0.020  1.040
 G7H  NAR  H25  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
 G7H  H1   N    CAK  109.18  3.000
 G7H  H1   N    CA   109.25  3.000
 G7H  CAK  N    CA   111.37  3.000
 G7H  H3   CA   CB   107.72  3.000
 G7H  H3   CA   C    109.31  3.000
 G7H  CB   CA   C    109.10  3.000
 G7H  H3   CA   N    107.83  3.000
 G7H  CB   CA   N    112.78  3.000
 G7H  C    CA   N    110.02  3.000
 G7H  NAR  C    O    123.64  3.000
 G7H  O    C    CA   123.24  3.000
 G7H  NAR  C    CA   113.01  3.000
 G7H  H5   CB   H4   107.19  3.000
 G7H  H5   CB   NAP  108.45  3.000
 G7H  H4   CB   NAP  108.92  3.000
 G7H  H5   CB   CA   108.67  3.000
 G7H  H4   CB   CA   110.85  3.000
 G7H  NAP  CB   CA   112.59  3.000
 G7H  H9   CAE  CAW  120.17  3.000
 G7H  H9   CAE  CAG  118.79  3.000
 G7H  CAW  CAE  CAG  121.02  3.000
 G7H  H10  CAF  CAW  119.82  3.000
 G7H  H10  CAF  CAH  118.85  3.000
 G7H  CAW  CAF  CAH  121.31  3.000
 G7H  H11  CAG  CAX  120.86  3.000
 G7H  H11  CAG  CAE  118.48  3.000
 G7H  CAX  CAG  CAE  120.66  3.000
 G7H  H12  CAH  CAX  120.90  3.000
 G7H  H12  CAH  CAF  118.74  3.000
 G7H  CAX  CAH  CAF  120.34  3.000
 G7H  H14  CAI  H13  108.08  3.000
 G7H  H14  CAI  CAM  111.82  3.000
 G7H  H13  CAI  CAM  109.97  3.000
 G7H  H14  CAI  CAL  113.49  3.000
 G7H  H13  CAI  CAL  110.31  3.000
 G7H  CAM  CAI  CAL  103.11  3.000
 G7H  H16  CAJ  H15  106.97  3.000
 G7H  H16  CAJ  NAP  108.92  3.000
 G7H  H15  CAJ  NAP  108.07  3.000
 G7H  H16  CAJ  CAK  110.70  3.000
 G7H  H15  CAJ  CAK  109.27  3.000
 G7H  NAP  CAJ  CAK  112.71  3.000
 G7H  H18  CAK  H17  106.90  3.000
 G7H  H18  CAK  CAJ  109.37  3.000
 G7H  H17  CAK  CAJ  110.71  3.000
 G7H  H18  CAK  N    108.26  3.000
 G7H  H17  CAK  N    108.49  3.000
 G7H  CAJ  CAK  N    112.91  3.000
 G7H  H20  CAL  H19  107.42  3.000
 G7H  H20  CAL  CAU  110.97  3.000
 G7H  H19  CAL  CAU  107.87  3.000
 G7H  H20  CAL  CAI  114.55  3.000
 G7H  H19  CAL  CAI  111.70  3.000
 G7H  CAU  CAL  CAI  104.18  3.000
 G7H  H22  CAM  H21  108.12  3.000
 G7H  H22  CAM  NBC  110.69  3.000
 G7H  H21  CAM  NBC  110.46  3.000
 G7H  H22  CAM  CAI  111.42  3.000
 G7H  H21  CAM  CAI  112.91  3.000
 G7H  NBC  CAM  CAI  103.22  3.000
 G7H  OAB  CAT  CAZ  121.31  3.000
 G7H  OAB  CAT  CAA  122.36  3.000
 G7H  CAZ  CAT  CAA  116.33  3.000
 G7H  OAC  CAU  NBC  125.99  3.000
 G7H  OAC  CAU  CAL  126.19  3.000
 G7H  NBC  CAU  CAL  107.79  3.000
 G7H  CBA  CAW  CAF  121.56  3.000
 G7H  CAF  CAW  CAE  118.16  3.000
 G7H  CBA  CAW  CAE  120.20  3.000
 G7H  NBC  CAX  CAH  122.23  3.000
 G7H  CAH  CAX  CAG  118.49  3.000
 G7H  NBC  CAX  CAG  119.25  3.000
 G7H  SAS  CAY  NAR  118.99  3.000
 G7H  NAR  CAY  NAO  126.60  3.000
 G7H  SAS  CAY  NAO  114.41  3.000
 G7H  NAO  CAZ  CBA  115.88  3.000
 G7H  NAO  CAZ  CAT  118.16  3.000
 G7H  CBA  CAZ  CAT  125.89  3.000
 G7H  SAS  CBA  CAZ  108.67  3.000
 G7H  SAS  CBA  CAW  118.52  3.000
 G7H  CAZ  CBA  CAW  132.80  3.000
 G7H  CAZ  NAO  CAY  111.55  3.000
 G7H  H23  NAP  CAJ  109.29  3.000
 G7H  H23  NAP  CB   109.29  3.000
 G7H  CAJ  NAP  CB   111.59  3.000
 G7H  H25  NAR  CAY  116.70  3.000
 G7H  H25  NAR  C    116.88  3.000
 G7H  CAY  NAR  C    126.28  3.000
 G7H  CAX  NBC  CAU  125.90  3.000
 G7H  CAU  NBC  CAM  112.15  3.000
 G7H  CAX  NBC  CAM  121.27  3.000
 G7H  CBA  SAS  CAY   89.49  3.000
 G7H  H8   CAA  H7   109.15  3.000
 G7H  H8   CAA  H6   106.41  3.000
 G7H  H7   CAA  H6   109.67  3.000
 G7H  H8   CAA  CAT  110.11  3.000
 G7H  H7   CAA  CAT  110.32  3.000
 G7H  H6   CAA  CAT  111.09  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
 G7H  CONST_01  CAH  CAX  CAG  CAE    0.00   0.0  0
 G7H  CONST_04  CAH  CAF  CAW  CAE    0.00   0.0  0
 G7H  CONST_05  CAG  CAE  CAW  CAF    0.00   0.0  0
 G7H  CONST_08  CAG  CAX  CAH  CAF    0.00   0.0  0
 G7H  CONST_09  CBA  CAW  CAE  CAG  180.00   0.0  0
 G7H  CONST_10  CBA  CAW  CAF  CAH  180.00   0.0  0
 G7H  CONST_11  CAX  CAG  CAE  CAW    0.00   0.0  0
 G7H  CONST_12  NAO  CAZ  CBA  CAW  180.00   0.0  0
 G7H  CONST_13  CAY  SAS  CBA  CAW  180.00   0.0  0
 G7H  CONST_14  CAX  CAH  CAF  CAW    0.00   0.0  0
 G7H  CONST_15  CAZ  CBA  SAS  CAY    0.00   0.0  0
 G7H  CONST_16  CBA  CAZ  NAO  CAY    0.00   0.0  0
 G7H  CONST_17  SAS  CAY  NAO  CAZ    0.00   0.0  0
 G7H  CONST_18  NAO  CAY  SAS  CBA    0.00   0.0  0
 G7H  CONST_19  SAS  CBA  CAZ  NAO    0.00   0.0  0
 G7H  CONST_20  NBC  CAX  CAG  CAE  180.00   0.0  0
 G7H  CONST_21  NBC  CAX  CAH  CAF  180.00   0.0  0
 G7H  CONST_22  CAM  NBC  CAU  CAL    0.00   0.0  0
 G7H  CONST_23  CAX  NBC  CAU  CAL  180.00   0.0  0
 G7H  CONST_24  CAW  CBA  CAZ  CAT    0.00   0.0  0
 G7H  CONST_25  SAS  CBA  CAZ  CAT  180.00   0.0  0
 G7H  CONST_26  CAY  NAO  CAZ  CAT  180.00   0.0  0
 G7H  CONST_27  NAR  CAY  NAO  CAZ  180.00   0.0  0
 G7H  CONST_28  NAR  CAY  SAS  CBA  180.00   0.0  0
 G7H  CONST_29  OAC  CAU  NBC  CAM  180.00   0.0  0
 G7H  CONST_30  OAC  CAU  NBC  CAX    0.00   0.0  0
 G7H  CONST_31  H10  CAF  CAW  CAE  180.00   0.0  0
 G7H  CONST_32  H9   CAE  CAW  CAF  180.00   0.0  0
 G7H  CONST_33  H12  CAH  CAX  CAG  180.00   0.0  0
 G7H  CONST_34  H11  CAG  CAX  CAH  180.00   0.0  0
 G7H  CONST_35  CAY  NAR  C    CA   180.00   0.0  0
 G7H  CONST_38  H25  NAR  CAY  NAO  180.00   0.0  0
 G7H  CONST_39  CAY  NAR  C    O      0.00   0.0  0
 G7H  Var_01    NAP  CAJ  CAK  N    -53.13  30.0  1
 G7H  Var_02    CAJ  CAK  N    CA    52.28  30.0  1
 G7H  Var_03    CAJ  NAP  CB   CA   -51.74  30.0  1
 G7H  Var_04    CAK  CAJ  NAP  CB    52.44  30.0  1
 G7H  Var_05    CAM  NBC  CAX  CAG   18.42  30.0  3
 G7H  Var_06    CAX  NBC  CAM  CAI  167.30  30.0  1
 G7H  Var_07    NBC  CAU  CAL  CAI   15.98  30.0  1
 G7H  Var_08    NBC  CAM  CAI  CAL   29.98  30.0  1
 G7H  Var_09    CAU  CAL  CAI  CAM  -28.15  30.0  1
 G7H  Var_10    CBA  CAZ  CAT  CAA  179.08  30.0  2
 G7H  Var_11    H6   CAA  CAT  CAZ   54.11  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
 G7H  chir_01  CA  C  N  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
 G7H  plan-1  CAT  0.020
 G7H  plan-1  CAW  0.020
 G7H  plan-1  CAY  0.020
 G7H  plan-1  CAZ  0.020
 G7H  plan-1  CBA  0.020
 G7H  plan-1  NAO  0.020
 G7H  plan-1  NAR  0.020
 G7H  plan-1  SAS  0.020
 G7H  plan-2  CA   0.020
 G7H  plan-2  C    0.020
 G7H  plan-2  O    0.020
 G7H  plan-2  CAY  0.020
 G7H  plan-2  NAR  0.020
 G7H  plan-2  H25  0.020
 G7H  plan-3  CAE  0.020
 G7H  plan-3  CAF  0.020
 G7H  plan-3  CAG  0.020
 G7H  plan-3  CAH  0.020
 G7H  plan-3  CAW  0.020
 G7H  plan-3  CAX  0.020
 G7H  plan-3  CBA  0.020
 G7H  plan-3  NBC  0.020
 G7H  plan-3  H9   0.020
 G7H  plan-3  H10  0.020
 G7H  plan-3  H11  0.020
 G7H  plan-3  H12  0.020
 G7H  plan-4  CAT  0.020
 G7H  plan-4  CAZ  0.020
 G7H  plan-4  OAB  0.020
 G7H  plan-4  CAA  0.020
 G7H  plan-5  CAL  0.020
 G7H  plan-5  CAM  0.020
 G7H  plan-5  CAU  0.020
 G7H  plan-5  CAX  0.020
 G7H  plan-5  NBC  0.020
 G7H  plan-5  OAC  0.020

