# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 02:22:51 2020
#   Inital geometry file: a 135 line input string
#   Ligand name: 2-{3-[(5E)-5-{[(2,3-dichlorophenyl)carbamoyl]imino}-3-(thiophen-2-yl)-2,5-dihydro-1H-pyrazol-1-yl]phenyl}acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=O)Cc1cccc(c1)N2NC(=CC2=NC(=O)Nc3cccc(Cl)c3Cl)c4sccc4
#
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
 EDB  EDB  2-{3-[(5E)-5-{[(2,3-dichlorophenyl)carbamoyl]imino}-3-(thiophen-2-yl)-2,5-dihydro-1H-pyrazol-1-yl]phenyl}acetamide  ligand  49  32  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_EDB
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
 EDB  C1    C   CR16  0  -0.321  -4.6424  -0.9665   1.2019
 EDB  C2    C   CR16  0  -0.247  -6.0062  -0.9873   1.4327
 EDB  C3    C   CR16  0  -0.251  -6.7921   0.1367   1.2397
 EDB  C4    C   CR6   0   0.005  -6.1806   1.2997   0.8037
 EDB  C5    C   CR6   0  -0.116  -4.8143   1.3379   0.5550
 EDB  C6    C   CR6   0   0.457  -4.0126   0.1986   0.7503
 EDB  C13   C   CR5   0   0.539   2.1023  -2.5332  -0.2748
 EDB  C14   C   CR15  0  -0.591   0.7680  -2.3460  -0.0494
 EDB  C15   C   CR5   0   0.580   0.5230  -0.9406  -0.1125
 EDB  N16   N   NR5   0  -0.453   1.7330  -0.3695  -0.3944
 EDB  N17   N   NR15  0  -0.510   2.7108  -1.3256  -0.4139
 EDB  C23   C   CR6   0   0.328   2.1025   0.9896  -0.3430
 EDB  C24   C   CR16  0  -0.329   3.2437   1.3572   0.3589
 EDB  C25   C   CR6   0   0.150   3.6434   2.6881   0.3978
 EDB  C26   C   CR16  0  -0.297   2.8787   3.6422  -0.2638
 EDB  C27   C   CR16  0  -0.244   1.7364   3.2688  -0.9597
 EDB  C28   C   CR16  0  -0.280   1.3430   1.9420  -1.0143
 EDB  N36   N   N     0  -0.598  -0.5174  -0.1654   0.0771
 EDB  C38   C   C     0   0.636  -1.7268  -0.7155   0.3398
 EDB  O40   O   O     0  -0.514  -2.0271  -1.9014   0.4148
 EDB  N42   N   NH1   0  -0.769  -2.6580   0.2957   0.5139
 EDB  C45   C   CR15  0  -0.456   4.6168  -5.4814  -0.3577
 EDB  S46   S   S2    0   0.261   4.5641  -3.7911  -0.1193
 EDB  C47   C   CR5   0  -0.251   2.8550  -3.7595  -0.3532
 EDB  C48   C   CR15  0  -0.237   2.3657  -5.0153  -0.5942
 EDB  C49   C   CR15  0  -0.164   3.3793  -6.0023  -0.5954
 EDB  C56   C   CH2   0  -0.678   4.8887   3.0787   1.1355
 EDB  C58   C   C     0   0.529   6.1447   2.8243   0.3138
 EDB  O60   O   O     0  -0.479   6.2289   1.8853  -0.4619
 EDB  N62   N   NH2   0  -0.799   7.1438   3.6881   0.5385
 EDB  CL64  CL  CL    0  -0.091  -4.0922   2.8026  -0.0094
 EDB  CL66  CL  CL    0  -0.098  -7.1408   2.7117   0.5615
 EDB  H1    H   HCR6  0   0.288  -4.0590  -1.8552   1.3742
 EDB  H2    H   HCR6  0   0.272  -6.4661  -1.9025   1.7800
 EDB  H3    H   HCR6  0   0.283  -7.8564   0.1156   1.4251
 EDB  HN17  H   HNR5  0   0.433   3.4393  -1.1802  -1.1035
 EDB  H24   H   HCR6  0   0.271   3.8142   0.6108   0.8968
 EDB  H26   H   HCR6  0   0.258   3.1754   4.6835  -0.2356
 EDB  H27   H   HCR6  0   0.264   1.1501   4.0177  -1.4752
 EDB  H28   H   HCR6  0   0.274   0.4610   1.6527  -1.5651
 EDB  HN42  H   HNH1  0   0.392  -2.2845   1.2188   0.3584
 EDB  H45   H   HCR5  0   0.309   5.5590  -6.0048  -0.3027
 EDB  H48   H   HCR5  0   0.278   1.3202  -5.2196  -0.7767
 EDB  H49   H   HCR5  0   0.280   3.1985  -7.0530  -0.7671
 EDB  H56   H   HCH2  0   0.280   4.8372   4.1221   1.4500
 EDB  H56A  H   HCH2  0   0.299   4.9861   2.4853   2.0498
 EDB  HN62  H   HNH2  0   0.409   7.0469   4.4605   1.1741
 EDB  HN6A  H   HNH2  0   0.401   8.0358   3.5672   0.0865
 EDB  H14   H   HCR5  0   0.295   0.0484  -3.1090   0.1809

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
 EDB  C1   C2    aromatic  1.383  0.020  1.383
 EDB  C1   C6    aromatic  1.399  0.020  1.399
 EDB  C2   C3    aromatic  1.385  0.020  1.385
 EDB  C3   C4    aromatic  1.384  0.020  1.384
 EDB  C4   C5    aromatic  1.389  0.020  1.389
 EDB  C4   CL66  single    1.725  0.020  1.725
 EDB  C5   C6    aromatic  1.407  0.020  1.407
 EDB  C5   CL64  single    1.728  0.020  1.728
 EDB  C6   N42   single    1.378  0.020  1.378
 EDB  C13  C14   double    1.366  0.020  1.366
 EDB  C13  N17   single    1.359  0.020  1.359
 EDB  C13  C47   single    1.441  0.020  1.441
 EDB  C14  C15   single    1.428  0.020  1.428
 EDB  C15  N16   single    1.367  0.020  1.367
 EDB  C15  N36   double    1.311  0.020  1.311
 EDB  N16  N17   single    1.368  0.020  1.368
 EDB  N16  C23   single    1.409  0.020  1.409
 EDB  C23  C24   aromatic  1.389  0.020  1.389
 EDB  C23  C28   aromatic  1.391  0.020  1.391
 EDB  C24  C25   aromatic  1.390  0.020  1.390
 EDB  C25  C26   aromatic  1.390  0.020  1.390
 EDB  C25  C56   single    1.499  0.020  1.499
 EDB  C26  C27   aromatic  1.389  0.020  1.389
 EDB  C27  C28   aromatic  1.385  0.020  1.385
 EDB  N36  C38   single    1.354  0.020  1.354
 EDB  C38  O40   double    1.226  0.020  1.226
 EDB  C38  N42   single    1.386  0.020  1.386
 EDB  C45  S46   aromatic  1.708  0.020  1.708
 EDB  C45  C49   aromatic  1.364  0.020  1.364
 EDB  S46  C47   aromatic  1.725  0.020  1.725
 EDB  C47  C48   aromatic  1.369  0.020  1.369
 EDB  C48  C49   aromatic  1.415  0.020  1.415
 EDB  C56  C58   single    1.522  0.020  1.522
 EDB  C58  O60   double    1.221  0.020  1.221
 EDB  C58  N62   single    1.340  0.020  1.340
 EDB  C1   H1    single    0.930  0.020  1.080
 EDB  C2   H2    single    0.930  0.020  1.080
 EDB  C3   H3    single    0.930  0.020  1.080
 EDB  C14  H14   single    0.930  0.020  1.080
 EDB  N17  HN17  single    0.890  0.020  1.040
 EDB  C24  H24   single    0.930  0.020  1.080
 EDB  C26  H26   single    0.930  0.020  1.080
 EDB  C27  H27   single    0.930  0.020  1.080
 EDB  C28  H28   single    0.930  0.020  1.080
 EDB  N42  HN42  single    0.860  0.020  1.020
 EDB  C45  H45   single    0.930  0.020  1.080
 EDB  C48  H48   single    0.930  0.020  1.080
 EDB  C49  H49   single    0.930  0.020  1.080
 EDB  C56  H56   single    0.970  0.020  1.090
 EDB  C56  H56A  single    0.970  0.020  1.090
 EDB  N62  HN62  single    0.860  0.020  1.020
 EDB  N62  HN6A  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
 EDB  H1    C1   C6    119.67  3.000
 EDB  H1    C1   C2    119.67  3.000
 EDB  C6    C1   C2    120.67  3.000
 EDB  H2    C2   C3    119.36  3.000
 EDB  H2    C2   C1    119.04  3.000
 EDB  C3    C2   C1    121.60  3.000
 EDB  H3    C3   C4    120.37  3.000
 EDB  H3    C3   C2    121.27  3.000
 EDB  C4    C3   C2    118.36  3.000
 EDB  CL66  C4   C5    119.99  3.000
 EDB  CL66  C4   C3    119.09  3.000
 EDB  C5    C4   C3    120.92  3.000
 EDB  CL64  C5   C6    119.59  3.000
 EDB  CL64  C5   C4    119.53  3.000
 EDB  C6    C5   C4    120.89  3.000
 EDB  N42   C6   C5    118.63  3.000
 EDB  N42   C6   C1    123.80  3.000
 EDB  C5    C6   C1    117.56  3.000
 EDB  C47   C13  N17   121.10  3.000
 EDB  C47   C13  C14   129.48  3.000
 EDB  N17   C13  C14   109.41  3.000
 EDB  H14   C14  C15   126.43  3.000
 EDB  H14   C14  C13   126.34  3.000
 EDB  C15   C14  C13   107.16  3.000
 EDB  N36   C15  N16   119.01  3.000
 EDB  N36   C15  C14   135.36  3.000
 EDB  N16   C15  C14   105.57  3.000
 EDB  C23   N16  N17   119.16  3.000
 EDB  C23   N16  C15   128.85  3.000
 EDB  N17   N16  C15   110.10  3.000
 EDB  HN17  N17  N16   115.04  3.000
 EDB  HN17  N17  C13   121.25  3.000
 EDB  N16   N17  C13   107.43  3.000
 EDB  C28   C23  C24   120.74  3.000
 EDB  C28   C23  N16   119.97  3.000
 EDB  C24   C23  N16   119.27  3.000
 EDB  H24   C24  C25   119.65  3.000
 EDB  H24   C24  C23   120.10  3.000
 EDB  C25   C24  C23   120.24  3.000
 EDB  C56   C25  C26   120.82  3.000
 EDB  C56   C25  C24   120.13  3.000
 EDB  C26   C25  C24   119.04  3.000
 EDB  H26   C26  C27   119.79  3.000
 EDB  H26   C26  C25   119.78  3.000
 EDB  C27   C26  C25   120.43  3.000
 EDB  H27   C27  C28   119.37  3.000
 EDB  H27   C27  C26   119.90  3.000
 EDB  C28   C27  C26   120.73  3.000
 EDB  H28   C28  C27   120.60  3.000
 EDB  H28   C28  C23   120.59  3.000
 EDB  C27   C28  C23   118.81  3.000
 EDB  C38   N36  C15   119.77  3.000
 EDB  N42   C38  O40   122.26  3.000
 EDB  N42   C38  N36   109.16  3.000
 EDB  O40   C38  N36   128.58  3.000
 EDB  HN42  N42  C38   113.57  3.000
 EDB  HN42  N42  C6    117.08  3.000
 EDB  C38   N42  C6    129.09  3.000
 EDB  H45   C45  C49   128.02  3.000
 EDB  H45   C45  S46   119.99  3.000
 EDB  C49   C45  S46   111.99  3.000
 EDB  C47   S46  C45    91.71  3.000
 EDB  C48   C47  S46   111.17  3.000
 EDB  C48   C47  C13   127.12  3.000
 EDB  S46   C47  C13   121.71  3.000
 EDB  H48   C48  C49   124.12  3.000
 EDB  H48   C48  C47   123.29  3.000
 EDB  C49   C48  C47   112.58  3.000
 EDB  H49   C49  C48   123.99  3.000
 EDB  H49   C49  C45   123.46  3.000
 EDB  C48   C49  C45   112.56  3.000
 EDB  H56A  C56  H56   106.38  3.000
 EDB  H56A  C56  C58   106.67  3.000
 EDB  H56   C56  C58   110.75  3.000
 EDB  H56A  C56  C25   110.11  3.000
 EDB  H56   C56  C25   110.60  3.000
 EDB  C58   C56  C25   112.10  3.000
 EDB  N62   C58  O60   123.44  3.000
 EDB  N62   C58  C56   114.65  3.000
 EDB  O60   C58  C56   121.90  3.000
 EDB  HN6A  N62  HN62  117.49  3.000
 EDB  HN6A  N62  C58   120.51  3.000
 EDB  HN62  N62  C58   121.98  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
 EDB  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 EDB  CONST_02  C4    C5   C6   C1      0.00   0.0  0
 EDB  CONST_03  C5    C6   C1   C2      0.00   0.0  0
 EDB  CONST_04  C5    C4   C3   C2      0.00   0.0  0
 EDB  CONST_05  C6    C1   C2   C3      0.00   0.0  0
 EDB  CONST_06  C6    C5   C4   C3      0.00   0.0  0
 EDB  CONST_07  C26   C25  C24  C23     0.00   0.0  0
 EDB  CONST_08  C26   C27  C28  C23     0.00   0.0  0
 EDB  CONST_09  C27   C28  C23  C24     0.00   0.0  0
 EDB  CONST_10  C27   C26  C25  C24     0.00   0.0  0
 EDB  CONST_11  C28   C23  C24  C25     0.00   0.0  0
 EDB  CONST_12  C28   C27  C26  C25     0.00   0.0  0
 EDB  CONST_13  C48   C47  S46  C45     0.00   0.0  0
 EDB  CONST_14  C47   C48  C49  C45     0.00   0.0  0
 EDB  CONST_15  C48   C49  C45  S46     0.00   0.0  0
 EDB  CONST_16  C49   C48  C47  S46     0.00   0.0  0
 EDB  CONST_17  C49   C45  S46  C47     0.00   0.0  0
 EDB  CONST_18  C45   S46  C47  C13   180.00   0.0  0
 EDB  CONST_19  C49   C48  C47  C13   180.00   0.0  0
 EDB  CONST_20  C25   C24  C23  N16   180.00   0.0  0
 EDB  CONST_21  C27   C28  C23  N16   180.00   0.0  0
 EDB  CONST_22  N17   N16  C15  C14     0.00   0.0  0
 EDB  CONST_23  C23   N16  C15  C14   180.00   0.0  0
 EDB  CONST_24  CL64  C5   C6   C1    180.00   0.0  0
 EDB  CONST_25  N42   C6   C1   C2    180.00   0.0  0
 EDB  CONST_26  CL66  C4   C3   C2    180.00   0.0  0
 EDB  CONST_27  CL64  C5   C4   C3    180.00   0.0  0
 EDB  CONST_28  N42   C6   C5   C4    180.00   0.0  0
 EDB  CONST_29  CL66  C4   C5   C6    180.00   0.0  0
 EDB  CONST_30  C56   C25  C24  C23   180.00   0.0  0
 EDB  CONST_31  C56   C25  C26  C27   180.00   0.0  0
 EDB  CONST_32  N36   C15  N16  N17   180.00   0.0  0
 EDB  CONST_33  N36   C15  N16  C23     0.00   0.0  0
 EDB  CONST_34  H3    C3   C2   C1    180.00   0.0  0
 EDB  CONST_35  H1    C1   C2   C3    180.00   0.0  0
 EDB  CONST_36  H2    C2   C3   C4    180.00   0.0  0
 EDB  CONST_37  H48   C48  C47  C13     0.00   0.0  0
 EDB  CONST_38  H24   C24  C23  N16     0.00   0.0  0
 EDB  CONST_39  H28   C28  C23  N16     0.00   0.0  0
 EDB  CONST_40  H27   C27  C28  C23   180.00   0.0  0
 EDB  CONST_41  H26   C26  C25  C24   180.00   0.0  0
 EDB  CONST_42  H49   C49  C45  S46   180.00   0.0  0
 EDB  CONST_43  H45   C45  S46  C47   180.00   0.0  0
 EDB  CONST_46  C38   N36  C15  C14     0.00   0.0  0
 EDB  CONST_47  C38   N36  C15  N16   180.00   0.0  0
 EDB  CONST_48  HN42  N42  C6   C1    180.00   0.0  0
 EDB  CONST_49  O40   C38  N42  C6      0.00   0.0  0
 EDB  CONST_50  O40   C38  N36  C15     0.00   0.0  0
 EDB  CONST_51  N36   C38  N42  C6    180.00   0.0  0
 EDB  CONST_52  N42   C38  N36  C15   180.00   0.0  0
 EDB  CONST_53  HN62  N62  C58  C56     0.00   0.0  0
 EDB  CONST_54  HN6A  N62  C58  C56   180.00   0.0  0
 EDB  Var_01    S46   C47  C13  C14  -159.11  30.0  2
 EDB  Var_02    C24   C23  N16  C15   128.89  30.0  2
 EDB  Var_03    C58   C56  C25  C24    80.90  30.0  2
 EDB  Var_04    O60   C58  C56  C25   -33.69  30.0  3

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
 EDB  plan-1  C13   0.020
 EDB  plan-1  C45   0.020
 EDB  plan-1  S46   0.020
 EDB  plan-1  C47   0.020
 EDB  plan-1  C48   0.020
 EDB  plan-1  C49   0.020
 EDB  plan-1  H45   0.020
 EDB  plan-1  H48   0.020
 EDB  plan-1  H49   0.020
 EDB  plan-2  C1    0.020
 EDB  plan-2  C2    0.020
 EDB  plan-2  C3    0.020
 EDB  plan-2  C4    0.020
 EDB  plan-2  C5    0.020
 EDB  plan-2  C6    0.020
 EDB  plan-2  N42   0.020
 EDB  plan-2  CL64  0.020
 EDB  plan-2  CL66  0.020
 EDB  plan-2  H1    0.020
 EDB  plan-2  H2    0.020
 EDB  plan-2  H3    0.020
 EDB  plan-3  N16   0.020
 EDB  plan-3  C23   0.020
 EDB  plan-3  C24   0.020
 EDB  plan-3  C25   0.020
 EDB  plan-3  C26   0.020
 EDB  plan-3  C27   0.020
 EDB  plan-3  C28   0.020
 EDB  plan-3  C56   0.020
 EDB  plan-3  H24   0.020
 EDB  plan-3  H26   0.020
 EDB  plan-3  H27   0.020
 EDB  plan-3  H28   0.020
 EDB  plan-4  C6    0.020
 EDB  plan-4  C13   0.020
 EDB  plan-4  C14   0.020
 EDB  plan-4  C15   0.020
 EDB  plan-4  N16   0.020
 EDB  plan-4  N17   0.020
 EDB  plan-4  C23   0.020
 EDB  plan-4  N36   0.020
 EDB  plan-4  C38   0.020
 EDB  plan-4  O40   0.020
 EDB  plan-4  N42   0.020
 EDB  plan-4  C47   0.020
 EDB  plan-4  HN17  0.020
 EDB  plan-4  HN42  0.020
 EDB  plan-4  H14   0.020
 EDB  plan-5  C56   0.020
 EDB  plan-5  C58   0.020
 EDB  plan-5  O60   0.020
 EDB  plan-5  N62   0.020
 EDB  plan-5  HN62  0.020
 EDB  plan-5  HN6A  0.020

