# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 20:46:35 2020
#   Inital geometry file: a 131 line input string
#   Ligand name: (5Z)-5-({4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propanoyl]phenyl}methylidene)-1,3-thiazolidine-2,4-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1oc(nc1CCC(=O)c2ccc(cc2)\C=C\3SC(=O)NC\3=O)c4ccccc4
#
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
 GEV  GEV  (5Z)-5-({4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propanoyl]phenyl}methylidene)-1,3-thiazolidine-2,4-dione  ligand  48  30  .  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_GEV
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
 GEV  C10  C  CR16  0  -0.255   7.4318   2.9861  -1.6183
 GEV  C15  C  C     0   0.390   0.1578  -2.6776   0.0878
 GEV  C17  C  CR6   0  -0.013  -1.1733  -2.0587  -0.1858
 GEV  C20  C  CR6   0   0.147  -3.7065  -0.9618  -0.7053
 GEV  C21  C  CR16  0  -0.296  -2.6253  -0.1377  -0.3823
 GEV  C22  C  CR16  0  -0.269  -1.3777  -0.6809  -0.1310
 GEV  C24  C  CR5   0  -0.299  -5.6292   0.6749  -0.6171
 GEV  C28  C  CR5   0   0.428  -6.5120   2.8653   0.3040
 GEV  C01  C  CH3   0  -0.754   4.5366  -1.8623   3.2875
 GEV  C02  C  CR5   0   0.287   4.5057  -1.3134   1.9158
 GEV  C03  C  CR5   0   0.120   3.7591  -1.5532   0.8119
 GEV  C05  C  CR5   0   0.500   5.1441  -0.0228   0.3109
 GEV  C07  C  CR6   0  -0.024   5.9415   1.0107  -0.3332
 GEV  C08  C  CR16  0  -0.285   5.6864   1.3310  -1.6680
 GEV  C09  C  CR16  0  -0.239   6.4275   2.3123  -2.3040
 GEV  C11  C  CR16  0  -0.240   7.6893   2.6703  -0.2911
 GEV  C12  C  CR16  0  -0.291   6.9505   1.6887   0.3524
 GEV  C14  C  CH2   0  -0.589   1.3215  -1.7665   0.3770
 GEV  C18  C  CR16  0  -0.249  -2.2481  -2.8841  -0.5195
 GEV  C19  C  CR16  0  -0.281  -3.4887  -2.3428  -0.7871
 GEV  C23  C  C1    0  -0.244  -5.0502  -0.4779  -0.9764
 GEV  C25  C  CR5   0   0.640  -7.0420   0.9601  -0.9786
 GEV  N04  N  N     0  -0.445   4.1837  -0.7162  -0.1994
 GEV  N27  N  NR15  0  -0.683  -7.4240   2.1603  -0.4309
 GEV  O06  O  O     0  -0.435   5.3935  -0.3339   1.5893
 GEV  O16  O  O     0  -0.392   0.2828  -3.8832   0.0704
 GEV  O26  O  O     0  -0.402  -7.7592   0.2563  -1.6457
 GEV  O29  O  O     0  -0.388  -6.6881   3.9192   0.8456
 GEV  S30  S  S2    0   0.103  -4.9689   1.9816   0.3452
 GEV  H1   H  HCR6  0   0.263   8.0099   3.7523  -2.1178
 GEV  H2   H  HCH2  0   0.257   2.8516  -3.1533  -0.2374
 GEV  H3   H  HCH2  0   0.255   2.5474  -3.1580   1.4864
 GEV  H5   H  HCR6  0   0.265  -2.7233   0.9391  -0.3628
 GEV  H6   H  HCR6  0   0.274  -0.5648  -0.0074   0.1036
 GEV  H7   H  HCH3  0   0.261   5.5086  -2.2965   3.5272
 GEV  H8   H  HCH3  0   0.260   4.3214  -1.0953   4.0337
 GEV  H9   H  HCH3  0   0.258   3.7874  -2.6451   3.3889
 GEV  H10  H  HCR6  0   0.258   4.9062   0.8080  -2.2053
 GEV  H11  H  HCR6  0   0.263   6.2217   2.5522  -3.3388
 GEV  H12  H  HCR6  0   0.263   8.4691   3.1898   0.2500
 GEV  H13  H  HCR6  0   0.259   7.1661   1.4574   1.3870
 GEV  H14  H  HCH2  0   0.284   1.0753  -1.1470   1.2454
 GEV  H15  H  HCH2  0   0.283   1.4331  -1.0663  -0.4568
 GEV  H16  H  HCR6  0   0.269  -2.1111  -3.9553  -0.5770
 GEV  H17  H  HCR6  0   0.272  -4.3105  -2.9960  -1.0531
 GEV  H18  H  H     0   0.295  -5.6866  -1.1652  -1.5245
 GEV  H20  H  HNR5  0   0.444  -8.3627   2.5207  -0.5570
 GEV  C13  C  CH2   0  -0.529   2.6336  -2.5064   0.6155

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
 GEV  C09  C10  aromatic  1.390  0.020  1.390
 GEV  C09  C08  aromatic  1.384  0.020  1.384
 GEV  C10  C11  aromatic  1.388  0.020  1.388
 GEV  C08  C07  aromatic  1.396  0.020  1.396
 GEV  C11  C12  aromatic  1.387  0.020  1.387
 GEV  C07  C12  aromatic  1.396  0.020  1.396
 GEV  C07  C05  single    1.456  0.020  1.456
 GEV  O06  C05  aromatic  1.339  0.020  1.339
 GEV  O06  C02  aromatic  1.362  0.020  1.362
 GEV  C05  N04  aromatic  1.290  0.020  1.290
 GEV  C01  C02  single    1.478  0.020  1.478
 GEV  C02  C03  aromatic  1.354  0.020  1.354
 GEV  N04  C03  aromatic  1.380  0.020  1.380
 GEV  C03  C13  single    1.488  0.020  1.488
 GEV  C13  C14  single    1.525  0.020  1.525
 GEV  O16  C15  double    1.212  0.020  1.212
 GEV  C14  C15  single    1.506  0.020  1.506
 GEV  C15  C17  single    1.493  0.020  1.493
 GEV  C17  C18  aromatic  1.396  0.020  1.396
 GEV  C17  C22  aromatic  1.394  0.020  1.394
 GEV  C18  C19  aromatic  1.380  0.020  1.380
 GEV  C22  C21  aromatic  1.384  0.020  1.384
 GEV  C19  C20  aromatic  1.400  0.020  1.400
 GEV  C21  C20  aromatic  1.397  0.020  1.397
 GEV  C20  C23  single    1.454  0.020  1.454
 GEV  S30  C24  single    1.752  0.020  1.752
 GEV  S30  C28  single    1.779  0.020  1.779
 GEV  C23  C24  double    1.339  0.020  1.339
 GEV  C24  C25  single    1.486  0.020  1.486
 GEV  C28  O29  double    1.198  0.020  1.198
 GEV  C28  N27  single    1.367  0.020  1.367
 GEV  C25  N27  single    1.373  0.020  1.373
 GEV  C25  O26  double    1.206  0.020  1.206
 GEV  C10  H1   single    0.930  0.020  1.080
 GEV  C13  H2   single    0.970  0.020  1.090
 GEV  C13  H3   single    0.970  0.020  1.090
 GEV  C21  H5   single    0.930  0.020  1.080
 GEV  C22  H6   single    0.930  0.020  1.080
 GEV  C01  H7   single    0.970  0.020  1.090
 GEV  C01  H8   single    0.970  0.020  1.090
 GEV  C01  H9   single    0.970  0.020  1.090
 GEV  C08  H10  single    0.930  0.020  1.080
 GEV  C09  H11  single    0.930  0.020  1.080
 GEV  C11  H12  single    0.930  0.020  1.080
 GEV  C12  H13  single    0.930  0.020  1.080
 GEV  C14  H14  single    0.970  0.020  1.090
 GEV  C14  H15  single    0.970  0.020  1.090
 GEV  C18  H16  single    0.930  0.020  1.080
 GEV  C19  H17  single    0.930  0.020  1.080
 GEV  C23  H18  single    0.930  0.020  1.080
 GEV  N27  H20  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
 GEV  H1   C10  C11  120.21  3.000
 GEV  H1   C10  C09  120.10  3.000
 GEV  C11  C10  C09  119.69  3.000
 GEV  O16  C15  C14  121.66  3.000
 GEV  C14  C15  C17  118.25  3.000
 GEV  O16  C15  C17  120.10  3.000
 GEV  C18  C17  C22  118.75  3.000
 GEV  C22  C17  C15  122.22  3.000
 GEV  C18  C17  C15  119.03  3.000
 GEV  C23  C20  C19  117.46  3.000
 GEV  C23  C20  C21  124.20  3.000
 GEV  C19  C20  C21  118.34  3.000
 GEV  H5   C21  C22  117.99  3.000
 GEV  H5   C21  C20  121.42  3.000
 GEV  C22  C21  C20  120.54  3.000
 GEV  H6   C22  C21  118.21  3.000
 GEV  H6   C22  C17  120.92  3.000
 GEV  C21  C22  C17  120.87  3.000
 GEV  S30  C24  C25  110.41  3.000
 GEV  C25  C24  C23  120.73  3.000
 GEV  S30  C24  C23  128.79  3.000
 GEV  S30  C28  O29  123.64  3.000
 GEV  O29  C28  N27  126.78  3.000
 GEV  S30  C28  N27  109.58  3.000
 GEV  H9   C01  H8   107.82  3.000
 GEV  H9   C01  H7   107.85  3.000
 GEV  H8   C01  H7   107.76  3.000
 GEV  H9   C01  C02  109.83  3.000
 GEV  H8   C01  C02  111.68  3.000
 GEV  H7   C01  C02  111.74  3.000
 GEV  O06  C02  C03  106.95  3.000
 GEV  C03  C02  C01  134.63  3.000
 GEV  O06  C02  C01  118.43  3.000
 GEV  N04  C03  C02  108.69  3.000
 GEV  N04  C03  C13  121.65  3.000
 GEV  C02  C03  C13  129.65  3.000
 GEV  O06  C05  N04  113.05  3.000
 GEV  N04  C05  C07  127.92  3.000
 GEV  O06  C05  C07  119.03  3.000
 GEV  C12  C07  C08  119.36  3.000
 GEV  C12  C07  C05  121.57  3.000
 GEV  C08  C07  C05  119.06  3.000
 GEV  H10  C08  C09  120.03  3.000
 GEV  H10  C08  C07  119.71  3.000
 GEV  C09  C08  C07  120.26  3.000
 GEV  H11  C09  C08  119.65  3.000
 GEV  H11  C09  C10  120.11  3.000
 GEV  C08  C09  C10  120.24  3.000
 GEV  H12  C11  C12  119.45  3.000
 GEV  H12  C11  C10  120.17  3.000
 GEV  C12  C11  C10  120.38  3.000
 GEV  H13  C12  C11  119.27  3.000
 GEV  H13  C12  C07  120.66  3.000
 GEV  C11  C12  C07  120.07  3.000
 GEV  H15  C14  H14  105.38  3.000
 GEV  H15  C14  C15  108.64  3.000
 GEV  H14  C14  C15  108.72  3.000
 GEV  H15  C14  C13  109.99  3.000
 GEV  H14  C14  C13  110.11  3.000
 GEV  C15  C14  C13  113.66  3.000
 GEV  H16  C18  C19  119.49  3.000
 GEV  H16  C18  C17  120.06  3.000
 GEV  C19  C18  C17  120.45  3.000
 GEV  H17  C19  C18  119.56  3.000
 GEV  H17  C19  C20  119.41  3.000
 GEV  C18  C19  C20  121.02  3.000
 GEV  H18  C23  C24  115.29  3.000
 GEV  H18  C23  C20  115.18  3.000
 GEV  C24  C23  C20  129.50  3.000
 GEV  O26  C25  N27  124.41  3.000
 GEV  O26  C25  C24  126.01  3.000
 GEV  N27  C25  C24  109.58  3.000
 GEV  C05  N04  C03  105.38  3.000
 GEV  H20  N27  C25  121.25  3.000
 GEV  H20  N27  C28  120.10  3.000
 GEV  C25  N27  C28  118.65  3.000
 GEV  C05  O06  C02  105.93  3.000
 GEV  C28  S30  C24   91.77  3.000
 GEV  H3   C13  H2   106.58  3.000
 GEV  H3   C13  C14  110.28  3.000
 GEV  H2   C13  C14  109.69  3.000
 GEV  H3   C13  C03  109.70  3.000
 GEV  H2   C13  C03  109.35  3.000
 GEV  C14  C13  C03  111.14  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
 GEV  CONST_01  C07  C08  C09  C10     0.00   0.0  0
 GEV  CONST_02  C07  C12  C11  C10     0.00   0.0  0
 GEV  CONST_03  C20  C19  C18  C17     0.00   0.0  0
 GEV  CONST_04  C20  C21  C22  C17     0.00   0.0  0
 GEV  CONST_05  C18  C17  C22  C21     0.00   0.0  0
 GEV  CONST_06  C18  C19  C20  C21     0.00   0.0  0
 GEV  CONST_07  C19  C18  C17  C22     0.00   0.0  0
 GEV  CONST_08  C19  C20  C21  C22     0.00   0.0  0
 GEV  CONST_09  C07  C05  O06  C02   180.00   0.0  0
 GEV  CONST_10  N04  C05  O06  C02     0.00   0.0  0
 GEV  CONST_11  C05  N04  C03  C02     0.00   0.0  0
 GEV  CONST_12  C05  O06  C02  C03     0.00   0.0  0
 GEV  CONST_13  C07  C05  N04  C03   180.00   0.0  0
 GEV  CONST_14  O06  C05  N04  C03     0.00   0.0  0
 GEV  CONST_15  C09  C08  C07  C05   180.00   0.0  0
 GEV  CONST_16  C11  C12  C07  C05   180.00   0.0  0
 GEV  CONST_17  C11  C10  C09  C08     0.00   0.0  0
 GEV  CONST_18  C11  C12  C07  C08     0.00   0.0  0
 GEV  CONST_19  O06  C05  C07  C08   180.00   0.0  0
 GEV  CONST_20  N04  C05  C07  C08     0.00   0.0  0
 GEV  CONST_21  C12  C11  C10  C09     0.00   0.0  0
 GEV  CONST_22  C12  C07  C08  C09     0.00   0.0  0
 GEV  CONST_23  O06  C05  C07  C12     0.00   0.0  0
 GEV  CONST_24  N04  C05  C07  C12   180.00   0.0  0
 GEV  CONST_25  O06  C02  C03  N04     0.00   0.0  0
 GEV  CONST_26  C28  N27  C25  C24     0.00   0.0  0
 GEV  CONST_27  O06  C02  C03  C13   180.00   0.0  0
 GEV  CONST_28  C05  N04  C03  C13   180.00   0.0  0
 GEV  CONST_29  C19  C18  C17  C15   180.00   0.0  0
 GEV  CONST_30  C21  C22  C17  C15   180.00   0.0  0
 GEV  CONST_31  C23  C20  C21  C22   180.00   0.0  0
 GEV  CONST_32  C05  O06  C02  C01   180.00   0.0  0
 GEV  CONST_33  N04  C03  C02  C01   180.00   0.0  0
 GEV  CONST_34  C23  C20  C19  C18   180.00   0.0  0
 GEV  CONST_35  O26  C25  N27  C28   180.00   0.0  0
 GEV  CONST_36  H10  C08  C09  C10   180.00   0.0  0
 GEV  CONST_37  H13  C12  C11  C10   180.00   0.0  0
 GEV  CONST_38  H17  C19  C18  C17   180.00   0.0  0
 GEV  CONST_39  H5   C21  C22  C17   180.00   0.0  0
 GEV  CONST_40  H16  C18  C19  C20   180.00   0.0  0
 GEV  CONST_41  H6   C22  C21  C20   180.00   0.0  0
 GEV  CONST_42  H11  C09  C08  C07   180.00   0.0  0
 GEV  CONST_43  H12  C11  C12  C07   180.00   0.0  0
 GEV  CONST_44  H1   C10  C09  C08   180.00   0.0  0
 GEV  CONST_45  H20  N27  C25  C24   180.00   0.0  0
 GEV  Var_01    S30  C24  C23  C20    -1.78  30.0  2
 GEV  Var_02    C24  C23  C20  C21   -21.76  30.0  2
 GEV  Var_03    O16  C15  C17  C22   177.69  30.0  2
 GEV  Var_04    C14  C13  C03  C02   113.45  30.0  2
 GEV  Var_05    H7   C01  C02  C03   120.91  30.0  2
 GEV  Var_06    C17  C15  C14  C13  -178.93  30.0  3
 GEV  Var_07    C03  C13  C14  C15   176.49  30.0  1

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
 GEV  plan-1  C01  0.020
 GEV  plan-1  C02  0.020
 GEV  plan-1  C03  0.020
 GEV  plan-1  C05  0.020
 GEV  plan-1  C07  0.020
 GEV  plan-1  N04  0.020
 GEV  plan-1  O06  0.020
 GEV  plan-1  C13  0.020
 GEV  plan-2  C24  0.020
 GEV  plan-2  C28  0.020
 GEV  plan-2  C23  0.020
 GEV  plan-2  C25  0.020
 GEV  plan-2  N27  0.020
 GEV  plan-2  O26  0.020
 GEV  plan-2  O29  0.020
 GEV  plan-2  S30  0.020
 GEV  plan-2  H20  0.020
 GEV  plan-3  C15  0.020
 GEV  plan-3  C17  0.020
 GEV  plan-3  C20  0.020
 GEV  plan-3  C21  0.020
 GEV  plan-3  C22  0.020
 GEV  plan-3  C18  0.020
 GEV  plan-3  C19  0.020
 GEV  plan-3  C23  0.020
 GEV  plan-3  H5   0.020
 GEV  plan-3  H6   0.020
 GEV  plan-3  H16  0.020
 GEV  plan-3  H17  0.020
 GEV  plan-4  C10  0.020
 GEV  plan-4  C05  0.020
 GEV  plan-4  C07  0.020
 GEV  plan-4  C08  0.020
 GEV  plan-4  C09  0.020
 GEV  plan-4  C11  0.020
 GEV  plan-4  C12  0.020
 GEV  plan-4  H1   0.020
 GEV  plan-4  H10  0.020
 GEV  plan-4  H11  0.020
 GEV  plan-4  H12  0.020
 GEV  plan-4  H13  0.020
 GEV  plan-5  C15  0.020
 GEV  plan-5  C17  0.020
 GEV  plan-5  C14  0.020
 GEV  plan-5  O16  0.020

