# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 23:47:16 2020
#   Inital geometry file: a 85 line input string
#   Ligand name: 4-(3-pyridin-2-yl-1H-pyrazol-4-yl)quinoline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: [nH]1cc(c2ccnc3ccccc23)c(n1)c4ccccn4
#
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
 PY1  PY1  4-(3-pyridin-2-yl-1H-pyrazol-4-yl)quinoline  ligand  33  21  .  2021-08-20  2021-08-20  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_PY1
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
 PY1  C1   C  CR5   0  -0.177  -1.6859  -0.0142  -0.5005
 PY1  C2   C  CR5   0   0.257  -0.9964   0.0222  -1.7384
 PY1  N3   N  N     0  -0.286  -1.8011   0.4107  -2.7141
 PY1  N4   N  NR15  0  -0.419  -2.9722   0.6220  -2.1402
 PY1  C5   C  CR15  0   0.018  -2.9668   0.3785  -0.8226
 PY1  C8   C  CR6   0   0.193  -1.2169  -0.3705   0.8419
 PY1  C10  C  CR6   0   0.157   0.4001  -0.3290  -2.0126
 PY1  N12  N  N     0  -0.412   0.9950  -1.1249  -1.1284
 PY1  C13  C  CR16  0  -0.079   2.2614  -1.4582  -1.3314
 PY1  C14  C  CR16  0  -0.321   3.0005  -1.0278  -2.4232
 PY1  C15  C  CR16  0  -0.161   2.3771  -0.2025  -3.3482
 PY1  C16  C  CR16  0  -0.310   1.0564   0.1571  -3.1429
 PY1  C21  C  CR66  0   0.059  -0.1703   0.3428   1.4920
 PY1  C22  C  CR66  0   0.188   0.2098  -0.0755   2.7924
 PY1  N23  N  N     0  -0.438  -0.3964  -1.1012   3.4403
 PY1  C24  C  CR16  0  -0.075  -1.3746  -1.7121   2.8300
 PY1  C25  C  CR16  0  -0.412  -1.8215  -1.3872   1.5351
 PY1  C28  C  CR16  0  -0.331   0.4870   1.4511   0.9141
 PY1  C29  C  CR16  0  -0.253   1.4912   2.0960   1.5835
 PY1  C30  C  CR16  0  -0.262   1.8859   1.6631   2.8655
 PY1  C31  C  CR16  0  -0.292   1.2563   0.6032   3.4583
 PY1  HN4  H  HNR5  0   0.429  -3.7564   0.9235  -2.6974
 PY1  H5   H  HCR5  0   0.300  -3.8408   0.5155  -0.2068
 PY1  H13  H  HCR6  0   0.259   2.7136  -2.1053  -0.5878
 PY1  H14  H  HCR6  0   0.270   4.0313  -1.3314  -2.5416
 PY1  H15  H  HCR6  0   0.273   2.9139   0.1624  -4.2140
 PY1  H16  H  HCR6  0   0.267   0.5425   0.8082  -3.8364
 PY1  H24  H  HCR6  0   0.262  -1.8552  -2.5241   3.3659
 PY1  H25  H  HCR6  0   0.261  -2.6249  -1.9596   1.0908
 PY1  H28  H  HCR6  0   0.256   0.1861   1.8006  -0.0645
 PY1  H29  H  HCR6  0   0.260   1.9837   2.9460   1.1300
 PY1  H30  H  HCR6  0   0.261   2.6831   2.1794   3.3842
 PY1  H31  H  HCR6  0   0.259   1.5363   0.2666   4.4484

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
 PY1  C1   C2   aromatic  1.417  0.020  1.417
 PY1  C1   C5   aromatic  1.378  0.020  1.378
 PY1  C1   C8   single    1.466  0.020  1.466
 PY1  C2   N3   aromatic  1.323  0.020  1.323
 PY1  C2   C10  single    1.466  0.020  1.466
 PY1  N3   N4   aromatic  1.321  0.020  1.321
 PY1  N4   C5   aromatic  1.340  0.020  1.340
 PY1  N4   HN4  single    0.860  0.020  1.020
 PY1  C5   H5   single    0.930  0.020  1.080
 PY1  C8   C21  aromatic  1.424  0.020  1.424
 PY1  C8   C25  aromatic  1.371  0.020  1.371
 PY1  C10  N12  aromatic  1.330  0.020  1.330
 PY1  C10  C16  aromatic  1.395  0.020  1.395
 PY1  N12  C13  aromatic  1.325  0.020  1.325
 PY1  C13  C14  aromatic  1.387  0.020  1.387
 PY1  C13  H13  single    0.930  0.020  1.080
 PY1  C14  C15  aromatic  1.388  0.020  1.388
 PY1  C14  H14  single    0.930  0.020  1.080
 PY1  C15  C16  aromatic  1.384  0.020  1.384
 PY1  C15  H15  single    0.930  0.020  1.080
 PY1  C16  H16  single    0.930  0.020  1.080
 PY1  C21  C22  aromatic  1.418  0.020  1.418
 PY1  C21  C28  aromatic  1.412  0.020  1.412
 PY1  C22  N23  aromatic  1.356  0.020  1.356
 PY1  C22  C31  aromatic  1.414  0.020  1.414
 PY1  N23  C24  aromatic  1.305  0.020  1.305
 PY1  C24  C25  aromatic  1.408  0.020  1.408
 PY1  C24  H24  single    0.930  0.020  1.080
 PY1  C25  H25  single    0.930  0.020  1.080
 PY1  C28  C29  aromatic  1.368  0.020  1.368
 PY1  C28  H28  single    0.930  0.020  1.080
 PY1  C29  C30  aromatic  1.409  0.020  1.409
 PY1  C29  H29  single    0.930  0.020  1.080
 PY1  C30  C31  aromatic  1.368  0.020  1.368
 PY1  C30  H30  single    0.930  0.020  1.080
 PY1  C31  H31  single    0.930  0.020  1.080

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
 PY1  C8   C1   C5   125.50  3.000
 PY1  C8   C1   C2   130.56  3.000
 PY1  C5   C1   C2   103.93  3.000
 PY1  C10  C2   N3   120.79  3.000
 PY1  C10  C2   C1   128.36  3.000
 PY1  N3   C2   C1   110.84  3.000
 PY1  N4   N3   C2   105.41  3.000
 PY1  HN4  N4   C5   126.94  3.000
 PY1  HN4  N4   N3   119.82  3.000
 PY1  C5   N4   N3   113.23  3.000
 PY1  H5   C5   N4   122.37  3.000
 PY1  H5   C5   C1   131.03  3.000
 PY1  N4   C5   C1   106.58  3.000
 PY1  C25  C8   C21  117.70  3.000
 PY1  C25  C8   C1   120.14  3.000
 PY1  C21  C8   C1   122.11  3.000
 PY1  C16  C10  N12  122.47  3.000
 PY1  C16  C10  C2   121.10  3.000
 PY1  N12  C10  C2   116.43  3.000
 PY1  C13  N12  C10  118.44  3.000
 PY1  H13  C13  C14  120.18  3.000
 PY1  H13  C13  N12  116.33  3.000
 PY1  C14  C13  N12  123.49  3.000
 PY1  H14  C14  C15  121.49  3.000
 PY1  H14  C14  C13  120.48  3.000
 PY1  C15  C14  C13  118.03  3.000
 PY1  H15  C15  C16  120.30  3.000
 PY1  H15  C15  C14  120.73  3.000
 PY1  C16  C15  C14  118.97  3.000
 PY1  H16  C16  C15  120.99  3.000
 PY1  H16  C16  C10  120.40  3.000
 PY1  C15  C16  C10  118.60  3.000
 PY1  C28  C21  C22  118.82  3.000
 PY1  C28  C21  C8   123.27  3.000
 PY1  C22  C21  C8   117.91  3.000
 PY1  C31  C22  N23  117.96  3.000
 PY1  C31  C22  C21  119.26  3.000
 PY1  N23  C22  C21  122.78  3.000
 PY1  C24  N23  C22  117.76  3.000
 PY1  H24  C24  C25  119.10  3.000
 PY1  H24  C24  N23  116.84  3.000
 PY1  C25  C24  N23  124.06  3.000
 PY1  H25  C25  C24  119.43  3.000
 PY1  H25  C25  C8   120.81  3.000
 PY1  C24  C25  C8   119.75  3.000
 PY1  H28  C28  C29  119.63  3.000
 PY1  H28  C28  C21  119.62  3.000
 PY1  C29  C28  C21  120.75  3.000
 PY1  H29  C29  C30  119.67  3.000
 PY1  H29  C29  C28  119.95  3.000
 PY1  C30  C29  C28  120.38  3.000
 PY1  H30  C30  C31  120.07  3.000
 PY1  H30  C30  C29  119.72  3.000
 PY1  C31  C30  C29  120.21  3.000
 PY1  H31  C31  C30  121.21  3.000
 PY1  H31  C31  C22  118.22  3.000
 PY1  C30  C31  C22  120.56  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
 PY1  CONST_01  N4   N3   C2   C1     0.00  0.0  0
 PY1  CONST_04  N3   N4   C5   C1     0.00  0.0  0
 PY1  CONST_05  C22  C21  C8   C1   180.00  0.0  0
 PY1  CONST_06  C28  C21  C8   C1     0.00  0.0  0
 PY1  CONST_07  C24  C25  C8   C1   180.00  0.0  0
 PY1  CONST_08  N4   C5   C1   C2     0.00  0.0  0
 PY1  CONST_11  C5   N4   N3   C2     0.00  0.0  0
 PY1  CONST_12  C13  N12  C10  C2   180.00  0.0  0
 PY1  CONST_13  C15  C16  C10  C2   180.00  0.0  0
 PY1  CONST_14  C5   C1   C2   N3     0.00  0.0  0
 PY1  CONST_15  C8   C1   C2   N3   180.00  0.0  0
 PY1  CONST_18  C10  C2   N3   N4   180.00  0.0  0
 PY1  CONST_19  C8   C1   C5   N4   180.00  0.0  0
 PY1  CONST_20  C10  C2   C1   C5   180.00  0.0  0
 PY1  CONST_23  C10  C2   C1   C8     0.00  0.0  0
 PY1  CONST_24  N23  C22  C21  C8     0.00  0.0  0
 PY1  CONST_25  C31  C22  C21  C8   180.00  0.0  0
 PY1  CONST_26  C29  C28  C21  C8   180.00  0.0  0
 PY1  CONST_27  N23  C24  C25  C8     0.00  0.0  0
 PY1  CONST_28  C14  C13  N12  C10    0.00  0.0  0
 PY1  CONST_29  C14  C15  C16  C10    0.00  0.0  0
 PY1  CONST_30  C15  C16  C10  N12    0.00  0.0  0
 PY1  CONST_31  C15  C14  C13  N12    0.00  0.0  0
 PY1  CONST_32  C16  C10  N12  C13    0.00  0.0  0
 PY1  CONST_33  C16  C15  C14  C13    0.00  0.0  0
 PY1  CONST_34  C24  C25  C8   C21    0.00  0.0  0
 PY1  CONST_35  C24  N23  C22  C21    0.00  0.0  0
 PY1  CONST_36  C30  C31  C22  C21    0.00  0.0  0
 PY1  CONST_37  C30  C29  C28  C21    0.00  0.0  0
 PY1  CONST_38  C25  C8   C21  C22    0.00  0.0  0
 PY1  CONST_39  C29  C28  C21  C22    0.00  0.0  0
 PY1  CONST_40  C25  C24  N23  C22    0.00  0.0  0
 PY1  CONST_41  C29  C30  C31  C22    0.00  0.0  0
 PY1  CONST_42  C28  C21  C22  N23  180.00  0.0  0
 PY1  CONST_43  C30  C31  C22  N23  180.00  0.0  0
 PY1  CONST_44  C31  C22  N23  C24  180.00  0.0  0
 PY1  CONST_45  C28  C21  C8   C25  180.00  0.0  0
 PY1  CONST_46  C31  C22  C21  C28    0.00  0.0  0
 PY1  CONST_47  C31  C30  C29  C28    0.00  0.0  0
 PY1  CONST_48  HN4  N4   C5   C1   180.00  0.0  0
 PY1  CONST_49  H25  C25  C8   C1     0.00  0.0  0
 PY1  CONST_50  H5   C5   C1   C2   180.00  0.0  0
 PY1  CONST_51  H16  C16  C10  C2     0.00  0.0  0
 PY1  CONST_52  H28  C28  C21  C8     0.00  0.0  0
 PY1  CONST_53  H24  C24  C25  C8   180.00  0.0  0
 PY1  CONST_54  H13  C13  N12  C10  180.00  0.0  0
 PY1  CONST_55  H15  C15  C16  C10  180.00  0.0  0
 PY1  CONST_56  H14  C14  C13  N12  180.00  0.0  0
 PY1  CONST_57  H31  C31  C22  C21  180.00  0.0  0
 PY1  CONST_58  H29  C29  C28  C21  180.00  0.0  0
 PY1  CONST_59  H30  C30  C31  C22  180.00  0.0  0

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
 PY1  plan-1  C1   0.020
 PY1  plan-1  C2   0.020
 PY1  plan-1  N3   0.020
 PY1  plan-1  N4   0.020
 PY1  plan-1  C5   0.020
 PY1  plan-1  C8   0.020
 PY1  plan-1  C10  0.020
 PY1  plan-1  HN4  0.020
 PY1  plan-1  H5   0.020
 PY1  plan-2  C2   0.020
 PY1  plan-2  C10  0.020
 PY1  plan-2  N12  0.020
 PY1  plan-2  C13  0.020
 PY1  plan-2  C14  0.020
 PY1  plan-2  C15  0.020
 PY1  plan-2  C16  0.020
 PY1  plan-2  H13  0.020
 PY1  plan-2  H14  0.020
 PY1  plan-2  H15  0.020
 PY1  plan-2  H16  0.020
 PY1  plan-3  C1   0.020
 PY1  plan-3  C8   0.020
 PY1  plan-3  C21  0.020
 PY1  plan-3  C22  0.020
 PY1  plan-3  N23  0.020
 PY1  plan-3  C24  0.020
 PY1  plan-3  C25  0.020
 PY1  plan-3  C28  0.020
 PY1  plan-3  C29  0.020
 PY1  plan-3  C30  0.020
 PY1  plan-3  C31  0.020
 PY1  plan-3  H24  0.020
 PY1  plan-3  H25  0.020
 PY1  plan-3  H28  0.020
 PY1  plan-3  H29  0.020
 PY1  plan-3  H30  0.020
 PY1  plan-3  H31  0.020

