# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 06:58:50 2020
#   Inital geometry file: a 118 line input string
#   Ligand name: 1-phenyl-3-pyridin-4-yl-~{N}-(pyridin-4-ylmethyl)pyrazole-4-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C(NCc1ccncc1)c2cn(nc2c3ccncc3)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
 EW5  EW5  1-phenyl-3-pyridin-4-yl-~{N}-(pyridin-4-ylmethyl)pyrazole-4-carboxamide  ligand  44  27  .  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_EW5
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
 EW5  C10   C  CR16  0  -0.353  -4.1167  -0.8381   0.3185
 EW5  C15   C  CR16  0  -0.292   3.5546  -2.6858   0.8491
 EW5  C17   C  CR16  0  -0.255   3.8460  -4.9999   0.2409
 EW5  C21   C  CR5   0   0.327   1.4360   0.6944  -0.0521
 EW5  C22   C  CR6   0   0.153   1.8075   2.1041   0.0965
 EW5  C24   C  CR16  0  -0.060   3.1034   3.8252   1.1387
 EW5  C26   C  CR16  0  -0.063   1.7048   4.4040  -0.5503
 EW5  C02   C  C     0   0.473  -1.1286   0.7595  -0.5206
 EW5  C04   C  CH2   0  -0.346  -3.3211   0.6572  -1.5641
 EW5  C05   C  CR6   0   0.190  -4.2132   0.3552  -0.3875
 EW5  C06   C  CR16  0  -0.375  -5.1989   1.2512   0.0043
 EW5  C07   C  CR16  0  -0.060  -6.0317   0.9203   1.0626
 EW5  C09   C  CR16  0  -0.060  -4.9962  -1.0739   1.3630
 EW5  C11   C  CR5   0  -0.341   0.1912   0.1106  -0.3951
 EW5  C12   C  CR15  0   0.058   0.4448  -1.2406  -0.4218
 EW5  C14   C  CR6   0   0.375   2.4606  -2.6113  -0.0045
 EW5  C16   C  CR16  0  -0.248   4.2458  -3.8824   0.9619
 EW5  C18   C  CR16  0  -0.248   2.7516  -4.9127  -0.6085
 EW5  C19   C  CR16  0  -0.311   2.0597  -3.7181  -0.7423
 EW5  C23   C  CR16  0  -0.354   2.7489   2.4889   1.0475
 EW5  C27   C  CR16  0  -0.369   1.2788   3.0970  -0.7227
 EW5  N03   N  NH1   0  -0.645  -1.9714   0.1820  -1.3967
 EW5  N08   N  N     0  -0.412  -5.9419  -0.2191   1.7383
 EW5  N13   N  NR5   0  -0.405   1.7471  -1.3980  -0.1185
 EW5  N20   N  N     0  -0.283   2.3560  -0.2360   0.1029
 EW5  N25   N  N     0  -0.406   2.5965   4.7751   0.3615
 EW5  O01   O  O     0  -0.467  -1.4359   1.7356   0.1464
 EW5  H101  H  HCR6  0   0.259  -3.3698  -1.5811   0.0706
 EW5  H151  H  HCR6  0   0.280   3.8601  -1.8218   1.4225
 EW5  H171  H  HCR6  0   0.265   4.3864  -5.9320   0.3378
 EW5  H241  H  HCR6  0   0.266   3.8314   4.1398   1.8785
 EW5  H261  H  HCR6  0   0.267   1.3070   5.1864  -1.1871
 EW5  H041  H  HCH2  0   0.291  -3.7270   0.1690  -2.4507
 EW5  H042  H  HCH2  0   0.266  -3.3289   1.7304  -1.7656
 EW5  H061  H  HCR6  0   0.266  -5.3179   2.2029  -0.4983
 EW5  H071  H  HCR6  0   0.264  -6.8024   1.6139   1.3809
 EW5  H091  H  HCR6  0   0.263  -4.9331  -2.0013   1.9220
 EW5  H121  H  HCR5  0   0.321  -0.2136  -2.0800  -0.5779
 EW5  H161  H  HCR6  0   0.268   5.0981  -3.9399   1.6257
 EW5  H181  H  HCR6  0   0.269   2.4385  -5.7730  -1.1847
 EW5  H191  H  HCR6  0   0.283   1.2274  -3.6536  -1.4306
 EW5  H231  H  HCR6  0   0.269   3.1954   1.7653   1.7158
 EW5  H271  H  HCR6  0   0.268   0.5683   2.8699  -1.5049
 EW5  H031  H  HNH1  0   0.415  -1.6378  -0.5480  -2.0038

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
 EW5  C07  N08   aromatic  1.328  0.020  1.328
 EW5  C07  C06   aromatic  1.387  0.020  1.387
 EW5  C26  C27   aromatic  1.385  0.020  1.385
 EW5  C26  N25   aromatic  1.328  0.020  1.328
 EW5  N08  C09   aromatic  1.329  0.020  1.329
 EW5  C27  C22   aromatic  1.392  0.020  1.392
 EW5  N25  C24   aromatic  1.328  0.020  1.328
 EW5  C06  C05   aromatic  1.389  0.020  1.389
 EW5  C09  C10   aromatic  1.386  0.020  1.386
 EW5  C24  C23   aromatic  1.385  0.020  1.385
 EW5  C22  C21   single    1.465  0.020  1.465
 EW5  C22  C23   aromatic  1.392  0.020  1.392
 EW5  C05  C10   aromatic  1.390  0.020  1.390
 EW5  C05  C04   single    1.507  0.020  1.507
 EW5  N20  C21   aromatic  1.318  0.020  1.318
 EW5  N20  N13   aromatic  1.330  0.020  1.330
 EW5  C21  C11   aromatic  1.417  0.020  1.417
 EW5  C15  C16   aromatic  1.386  0.020  1.386
 EW5  C15  C14   aromatic  1.390  0.020  1.390
 EW5  C16  C17   aromatic  1.389  0.020  1.389
 EW5  N13  C14   single    1.412  0.020  1.412
 EW5  N13  C12   aromatic  1.346  0.020  1.346
 EW5  C11  C02   single    1.476  0.020  1.476
 EW5  C11  C12   aromatic  1.375  0.020  1.375
 EW5  C14  C19   aromatic  1.389  0.020  1.389
 EW5  N03  C02   single    1.346  0.020  1.346
 EW5  N03  C04   single    1.441  0.020  1.441
 EW5  C02  O01   double    1.221  0.020  1.221
 EW5  C17  C18   aromatic  1.388  0.020  1.388
 EW5  C19  C18   aromatic  1.387  0.020  1.387
 EW5  C10  H101  single    0.930  0.020  1.080
 EW5  C15  H151  single    0.930  0.020  1.080
 EW5  C17  H171  single    0.930  0.020  1.080
 EW5  C24  H241  single    0.930  0.020  1.080
 EW5  C26  H261  single    0.930  0.020  1.080
 EW5  C04  H041  single    0.970  0.020  1.090
 EW5  C04  H042  single    0.970  0.020  1.090
 EW5  C06  H061  single    0.930  0.020  1.080
 EW5  C07  H071  single    0.930  0.020  1.080
 EW5  C09  H091  single    0.930  0.020  1.080
 EW5  C12  H121  single    0.930  0.020  1.080
 EW5  C16  H161  single    0.930  0.020  1.080
 EW5  C18  H181  single    0.930  0.020  1.080
 EW5  C19  H191  single    0.930  0.020  1.080
 EW5  C23  H231  single    0.930  0.020  1.080
 EW5  C27  H271  single    0.930  0.020  1.080
 EW5  N03  H031  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
 EW5  H101  C10  C09   119.59  3.000
 EW5  H101  C10  C05   121.40  3.000
 EW5  C09   C10  C05   119.01  3.000
 EW5  H151  C15  C16   120.38  3.000
 EW5  H151  C15  C14   120.36  3.000
 EW5  C16   C15  C14   119.26  3.000
 EW5  H171  C17  C18   120.19  3.000
 EW5  H171  C17  C16   120.20  3.000
 EW5  C18   C17  C16   119.61  3.000
 EW5  N20   C21  C11   110.54  3.000
 EW5  C11   C21  C22   130.06  3.000
 EW5  N20   C21  C22   119.37  3.000
 EW5  C27   C22  C23   117.50  3.000
 EW5  C23   C22  C21   120.43  3.000
 EW5  C27   C22  C21   122.03  3.000
 EW5  H241  C24  N25   116.62  3.000
 EW5  H241  C24  C23   119.76  3.000
 EW5  N25   C24  C23   123.62  3.000
 EW5  H261  C26  N25   116.60  3.000
 EW5  H261  C26  C27   119.65  3.000
 EW5  N25   C26  C27   123.74  3.000
 EW5  O01   C02  N03   122.74  3.000
 EW5  O01   C02  C11   121.99  3.000
 EW5  N03   C02  C11   115.25  3.000
 EW5  H042  C04  H041  106.70  3.000
 EW5  H042  C04  N03   110.62  3.000
 EW5  H041  C04  N03   107.19  3.000
 EW5  H042  C04  C05   109.68  3.000
 EW5  H041  C04  C05   108.95  3.000
 EW5  N03   C04  C05   113.43  3.000
 EW5  C06   C05  C04   120.74  3.000
 EW5  C04   C05  C10   121.84  3.000
 EW5  C06   C05  C10   117.39  3.000
 EW5  H061  C06  C07   119.87  3.000
 EW5  H061  C06  C05   120.95  3.000
 EW5  C07   C06  C05   119.18  3.000
 EW5  H071  C07  N08   116.58  3.000
 EW5  H071  C07  C06   119.87  3.000
 EW5  N08   C07  C06   123.55  3.000
 EW5  H091  C09  N08   116.48  3.000
 EW5  H091  C09  C10   119.80  3.000
 EW5  N08   C09  C10   123.72  3.000
 EW5  C12   C11  C02   126.53  3.000
 EW5  C12   C11  C21   104.33  3.000
 EW5  C02   C11  C21   128.67  3.000
 EW5  H121  C12  N13   122.16  3.000
 EW5  H121  C12  C11   130.93  3.000
 EW5  N13   C12  C11   106.80  3.000
 EW5  N13   C14  C19   119.72  3.000
 EW5  C19   C14  C15   120.71  3.000
 EW5  N13   C14  C15   119.57  3.000
 EW5  H161  C16  C17   120.17  3.000
 EW5  H161  C16  C15   119.25  3.000
 EW5  C17   C16  C15   120.58  3.000
 EW5  H181  C18  C19   119.29  3.000
 EW5  H181  C18  C17   120.28  3.000
 EW5  C19   C18  C17   120.43  3.000
 EW5  H191  C19  C18   119.77  3.000
 EW5  H191  C19  C14   120.82  3.000
 EW5  C18   C19  C14   119.41  3.000
 EW5  H231  C23  C24   119.94  3.000
 EW5  H231  C23  C22   121.08  3.000
 EW5  C24   C23  C22   118.98  3.000
 EW5  H271  C27  C26   119.37  3.000
 EW5  H271  C27  C22   121.73  3.000
 EW5  C26   C27  C22   118.88  3.000
 EW5  H031  N03  C04   118.66  3.000
 EW5  H031  N03  C02   119.76  3.000
 EW5  C04   N03  C02   121.39  3.000
 EW5  C09   N08  C07   117.16  3.000
 EW5  N20   N13  C14   120.38  3.000
 EW5  C14   N13  C12   127.40  3.000
 EW5  N20   N13  C12   112.21  3.000
 EW5  N13   N20  C21   106.12  3.000
 EW5  C26   N25  C24   117.27  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
 EW5  CONST_01  C07   N08  C09  C10    0.00   0.0  0
 EW5  CONST_02  C07   C06  C05  C10    0.00   0.0  0
 EW5  CONST_03  C18   C17  C16  C15    0.00   0.0  0
 EW5  CONST_06  C18   C19  C14  C15    0.00   0.0  0
 EW5  CONST_07  C14   C15  C16  C17    0.00   0.0  0
 EW5  CONST_08  C14   C19  C18  C17    0.00   0.0  0
 EW5  CONST_09  C26   C27  C22  C21  180.00   0.0  0
 EW5  CONST_10  C24   C23  C22  C21  180.00   0.0  0
 EW5  CONST_11  C14   N13  N20  C21  180.00   0.0  0
 EW5  CONST_12  C12   N13  N20  C21    0.00   0.0  0
 EW5  CONST_13  N13   C12  C11  C21    0.00   0.0  0
 EW5  CONST_14  N25   C26  C27  C22    0.00   0.0  0
 EW5  CONST_15  N13   N20  C21  C22  180.00   0.0  0
 EW5  CONST_16  C12   C11  C21  C22  180.00   0.0  0
 EW5  CONST_17  N25   C24  C23  C22    0.00   0.0  0
 EW5  CONST_18  C27   C26  N25  C24    0.00   0.0  0
 EW5  CONST_19  C27   C22  C23  C24    0.00   0.0  0
 EW5  CONST_20  C23   C22  C27  C26    0.00   0.0  0
 EW5  CONST_21  C23   C24  N25  C26    0.00   0.0  0
 EW5  CONST_22  N08   C07  C06  C05    0.00   0.0  0
 EW5  CONST_23  N08   C09  C10  C05    0.00   0.0  0
 EW5  CONST_24  C09   N08  C07  C06    0.00   0.0  0
 EW5  CONST_25  C09   C10  C05  C06    0.00   0.0  0
 EW5  CONST_28  N13   N20  C21  C11    0.00   0.0  0
 EW5  CONST_29  N20   N13  C12  C11    0.00   0.0  0
 EW5  CONST_30  C14   N13  C12  C11  180.00   0.0  0
 EW5  CONST_32  N20   C21  C11  C12    0.00   0.0  0
 EW5  CONST_33  N13   C14  C15  C16  180.00   0.0  0
 EW5  CONST_34  C19   C14  C15  C16    0.00   0.0  0
 EW5  CONST_35  C19   C18  C17  C16    0.00   0.0  0
 EW5  CONST_36  N13   C14  C19  C18  180.00   0.0  0
 EW5  CONST_40  C02   C11  C21  C22    0.00   0.0  0
 EW5  CONST_41  N20   C21  C11  C02  180.00   0.0  0
 EW5  CONST_42  N13   C12  C11  C02  180.00   0.0  0
 EW5  CONST_43  C07   C06  C05  C04  180.00   0.0  0
 EW5  CONST_44  C09   C10  C05  C04  180.00   0.0  0
 EW5  CONST_45  H061  C06  C05  C10  180.00   0.0  0
 EW5  CONST_46  H171  C17  C16  C15  180.00   0.0  0
 EW5  CONST_47  H191  C19  C14  C15  180.00   0.0  0
 EW5  CONST_48  H151  C15  C16  C17  180.00   0.0  0
 EW5  CONST_49  H271  C27  C22  C21    0.00   0.0  0
 EW5  CONST_50  H231  C23  C22  C21    0.00   0.0  0
 EW5  CONST_51  H121  C12  C11  C21  180.00   0.0  0
 EW5  CONST_52  H261  C26  C27  C22  180.00   0.0  0
 EW5  CONST_53  H241  C24  C23  C22  180.00   0.0  0
 EW5  CONST_54  H071  C07  C06  C05  180.00   0.0  0
 EW5  CONST_55  H091  C09  C10  C05  180.00   0.0  0
 EW5  CONST_56  H101  C10  C05  C06  180.00   0.0  0
 EW5  CONST_57  H161  C16  C15  C14  180.00   0.0  0
 EW5  CONST_58  H181  C18  C19  C14  180.00   0.0  0
 EW5  CONST_59  C11   C02  N03  C04  180.00   0.0  0
 EW5  CONST_60  H031  N03  C02  C11    0.00   0.0  0
 EW5  CONST_61  O01   C02  N03  C04    0.00   0.0  0
 EW5  Var_01    N03   C04  C05  C10  -37.66  30.0  2
 EW5  Var_02    N03   C02  C11  C21  151.05  30.0  2
 EW5  Var_03    C05   C04  N03  C02  -70.71  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
 EW5  plan-1  C21   0.020
 EW5  plan-1  C22   0.020
 EW5  plan-1  C02   0.020
 EW5  plan-1  C11   0.020
 EW5  plan-1  C12   0.020
 EW5  plan-1  C14   0.020
 EW5  plan-1  N13   0.020
 EW5  plan-1  N20   0.020
 EW5  plan-1  H121  0.020
 EW5  plan-2  C15   0.020
 EW5  plan-2  C17   0.020
 EW5  plan-2  C14   0.020
 EW5  plan-2  C16   0.020
 EW5  plan-2  C18   0.020
 EW5  plan-2  C19   0.020
 EW5  plan-2  N13   0.020
 EW5  plan-2  H151  0.020
 EW5  plan-2  H171  0.020
 EW5  plan-2  H161  0.020
 EW5  plan-2  H181  0.020
 EW5  plan-2  H191  0.020
 EW5  plan-3  C21   0.020
 EW5  plan-3  C22   0.020
 EW5  plan-3  C24   0.020
 EW5  plan-3  C26   0.020
 EW5  plan-3  C23   0.020
 EW5  plan-3  C27   0.020
 EW5  plan-3  N25   0.020
 EW5  plan-3  H241  0.020
 EW5  plan-3  H261  0.020
 EW5  plan-3  H231  0.020
 EW5  plan-3  H271  0.020
 EW5  plan-4  C10   0.020
 EW5  plan-4  C04   0.020
 EW5  plan-4  C05   0.020
 EW5  plan-4  C06   0.020
 EW5  plan-4  C07   0.020
 EW5  plan-4  C09   0.020
 EW5  plan-4  N08   0.020
 EW5  plan-4  H101  0.020
 EW5  plan-4  H061  0.020
 EW5  plan-4  H071  0.020
 EW5  plan-4  H091  0.020
 EW5  plan-5  C02   0.020
 EW5  plan-5  C04   0.020
 EW5  plan-5  C11   0.020
 EW5  plan-5  N03   0.020
 EW5  plan-5  O01   0.020
 EW5  plan-5  H031  0.020

