# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 18:45:02 2020
#   Inital geometry file: a 127 line input string
#   Ligand name: 2-({4-[4-(pyridin-4-ylmethyl)-1H-pyrazol-3-yl]phenoxy}methyl)quinoline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C(Oc1ccc(cc1)c2n[nH]cc2Cc3ccncc3)c4ccc5ccccc5n4
#
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
 PF6  PF6  2-({4-[4-(pyridin-4-ylmethyl)-1H-pyrazol-3-yl]phenoxy}methyl)quinoline  ligand  50  30  .  2021-08-19  2021-08-19  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_PF6
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
 PF6  C7    C  CR16  0  -0.294  -2.0245   1.1683   1.3726
 PF6  C6    C  CR15  0  -0.009  -6.2359   1.6000   0.1233
 PF6  C13   C  CR16  0  -0.372  -3.3538  -2.0290   0.5843
 PF6  C20   C  CH2   0  -0.217   2.3239   0.5782  -0.5153
 PF6  C21   C  CR6   0   0.173   3.7172   0.2752  -0.0321
 PF6  C8    C  CR16  0  -0.281  -1.7746   1.3967  -0.9908
 PF6  C16   C  CR16  0  -0.061  -3.0074  -3.0754  -0.2585
 PF6  C26   C  CR66  0   0.078   6.3115  -0.2454   0.6911
 PF6  C29   C  CR16  0  -0.257   8.1126  -0.7207  -1.3862
 PF6  C30   C  CR16  0  -0.256   8.5504  -0.7564  -0.0445
 PF6  C28   C  CR16  0  -0.312   7.6676  -0.5237   0.9743
 PF6  C25   C  CR16  0  -0.179   5.3496   0.0044   1.6917
 PF6  C23   C  CR16  0  -0.326   4.0557   0.2661   1.3404
 PF6  C24   C  CR66  0   0.201   5.8709  -0.2098  -0.6546
 PF6  C27   C  CR16  0  -0.299   6.8045  -0.4543  -1.6880
 PF6  N22   N  N     0  -0.457   4.5847   0.0467  -0.9829
 PF6  O18   O  O2    0  -0.479   1.4388   0.5796   0.5778
 PF6  C15   C  CR6   0   0.400   0.1380   0.8652   0.3653
 PF6  C12   C  CR16  0  -0.368  -0.4161   1.1259  -0.8844
 PF6  C11   C  CR16  0  -0.335  -0.6770   0.8940   1.4973
 PF6  C3    C  CR6   0   0.051  -2.6021   1.4147   0.1256
 PF6  C1    C  CR5   0   0.222  -4.0404   1.6795   0.0019
 PF6  C2    C  CR5   0  -0.122  -5.1104   0.9475   0.5711
 PF6  N9    N  NR15  0  -0.431  -5.8117   2.6186  -0.6412
 PF6  N4    N  N     0  -0.290  -4.4912   2.6876  -0.7292
 PF6  C5    C  CH2   0  -0.636  -5.0555  -0.3228   1.3621
 PF6  C10   C  CR6   0   0.241  -4.6265  -1.4798   0.4963
 PF6  N19   N  N     0  -0.414  -3.8310  -3.5979  -1.1584
 PF6  C17   C  CR16  0  -0.064  -5.0505  -3.0732  -1.2412
 PF6  C14   C  CR16  0  -0.367  -5.4897  -2.0262  -0.4486
 PF6  H7    H  HCR6  0   0.258  -2.6347   1.2061   2.2664
 PF6  H6    H  HCR5  0   0.290  -7.2832   1.4027   0.2877
 PF6  H13   H  HCR6  0   0.260  -2.6319  -1.6458   1.2936
 PF6  H20   H  HCH2  0   0.257   2.3267   1.5535  -1.0181
 PF6  H20A  H  HCH2  0   0.254   2.0368  -0.1710  -1.2616
 PF6  H8    H  HCR6  0   0.253  -2.1927   1.5829  -1.9718
 PF6  H16   H  HCR6  0   0.260  -2.0148  -3.5091  -0.1993
 PF6  H29   H  HCR6  0   0.264   8.8223  -0.9060  -2.1819
 PF6  H30   H  HCR6  0   0.264   9.5886  -0.9690   0.1731
 PF6  H28   H  HCR6  0   0.263   7.9962  -0.5501   2.0063
 PF6  H25   H  HCR6  0   0.272   5.6435  -0.0135   2.7342
 PF6  H23   H  HCR6  0   0.270   3.3106   0.4596   2.0976
 PF6  H27   H  HCR6  0   0.260   6.4616  -0.4240  -2.7144
 PF6  H12   H  HCR6  0   0.283   0.1851   1.1138  -1.7835
 PF6  H11   H  HCR6  0   0.264  -0.2455   0.7060   2.4724
 PF6  H5    H  HCH2  0   0.268  -4.3741  -0.2358   2.2098
 PF6  H5A   H  HCH2  0   0.280  -6.0436  -0.5294   1.7783
 PF6  H17   H  HCR6  0   0.260  -5.7157  -3.5104  -1.9780
 PF6  H14   H  HCR6  0   0.260  -6.4958  -1.6443  -0.5712
 PF6  HN9   H  HNR5  0   0.420  -6.3812   3.3050  -1.1091

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
 PF6  C11  C7    aromatic  1.381  0.020  1.381
 PF6  C3   C7    aromatic  1.396  0.020  1.396
 PF6  C7   H7    single    0.930  0.020  1.080
 PF6  N9   C6    aromatic  1.342  0.020  1.342
 PF6  C2   C6    aromatic  1.376  0.020  1.376
 PF6  C6   H6    single    0.930  0.020  1.080
 PF6  C10  C13   aromatic  1.389  0.020  1.389
 PF6  C13  C16   aromatic  1.388  0.020  1.388
 PF6  C13  H13   single    0.930  0.020  1.080
 PF6  C21  C20   single    1.506  0.020  1.506
 PF6  C20  O18   single    1.407  0.020  1.407
 PF6  C20  H20   single    0.970  0.020  1.090
 PF6  C20  H20A  single    0.970  0.020  1.090
 PF6  N22  C21   aromatic  1.307  0.020  1.307
 PF6  C23  C21   aromatic  1.414  0.020  1.414
 PF6  C12  C8    aromatic  1.389  0.020  1.389
 PF6  C8   C3    aromatic  1.390  0.020  1.390
 PF6  C8   H8    single    0.930  0.020  1.080
 PF6  C16  N19   aromatic  1.327  0.020  1.327
 PF6  C16  H16   single    0.930  0.020  1.080
 PF6  C28  C26   aromatic  1.413  0.020  1.413
 PF6  C26  C24   aromatic  1.416  0.020  1.416
 PF6  C26  C25   aromatic  1.410  0.020  1.410
 PF6  C30  C29   aromatic  1.412  0.020  1.412
 PF6  C29  C27   aromatic  1.369  0.020  1.369
 PF6  C29  H29   single    0.930  0.020  1.080
 PF6  C30  C28   aromatic  1.368  0.020  1.368
 PF6  C30  H30   single    0.930  0.020  1.080
 PF6  C28  H28   single    0.930  0.020  1.080
 PF6  C25  C23   aromatic  1.366  0.020  1.366
 PF6  C25  H25   single    0.930  0.020  1.080
 PF6  C23  H23   single    0.930  0.020  1.080
 PF6  C27  C24   aromatic  1.414  0.020  1.414
 PF6  C24  N22   aromatic  1.352  0.020  1.352
 PF6  C27  H27   single    0.930  0.020  1.080
 PF6  O18  C15   single    1.349  0.020  1.349
 PF6  C12  C15   aromatic  1.392  0.020  1.392
 PF6  C15  C11   aromatic  1.395  0.020  1.395
 PF6  C12  H12   single    0.930  0.020  1.080
 PF6  C11  H11   single    0.930  0.020  1.080
 PF6  C3   C1    single    1.468  0.020  1.468
 PF6  N4   C1    aromatic  1.324  0.020  1.324
 PF6  C1   C2    aromatic  1.416  0.020  1.416
 PF6  C2   C5    single    1.498  0.020  1.498
 PF6  N4   N9    aromatic  1.325  0.020  1.325
 PF6  C5   C10   single    1.507  0.020  1.507
 PF6  C5   H5    single    0.970  0.020  1.090
 PF6  C5   H5A   single    0.970  0.020  1.090
 PF6  C10  C14   aromatic  1.392  0.020  1.392
 PF6  C17  N19   aromatic  1.330  0.020  1.330
 PF6  C14  C17   aromatic  1.385  0.020  1.385
 PF6  C17  H17   single    0.930  0.020  1.080
 PF6  C14  H14   single    0.930  0.020  1.080
 PF6  N9   HN9   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
 PF6  H7    C7   C3   119.86  3.000
 PF6  H7    C7   C11  118.84  3.000
 PF6  C3    C7   C11  121.29  3.000
 PF6  H6    C6   N9   122.18  3.000
 PF6  H6    C6   C2   131.16  3.000
 PF6  N9    C6   C2   106.66  3.000
 PF6  H13   C13  C10  120.86  3.000
 PF6  H13   C13  C16  119.90  3.000
 PF6  C10   C13  C16  119.24  3.000
 PF6  H20A  C20  H20  107.24  3.000
 PF6  H20A  C20  O18  111.42  3.000
 PF6  H20   C20  O18  110.91  3.000
 PF6  H20A  C20  C21  108.87  3.000
 PF6  H20   C20  C21  108.88  3.000
 PF6  O18   C20  C21  109.46  3.000
 PF6  N22   C21  C23  123.10  3.000
 PF6  C23   C21  C20  122.31  3.000
 PF6  N22   C21  C20  114.58  3.000
 PF6  H8    C8   C3   119.72  3.000
 PF6  H8    C8   C12  118.72  3.000
 PF6  C3    C8   C12  121.55  3.000
 PF6  H16   C16  N19  116.58  3.000
 PF6  H16   C16  C13  119.79  3.000
 PF6  N19   C16  C13  123.63  3.000
 PF6  C24   C26  C25  117.22  3.000
 PF6  C25   C26  C28  123.18  3.000
 PF6  C24   C26  C28  119.60  3.000
 PF6  H29   C29  C27  119.86  3.000
 PF6  H29   C29  C30  119.41  3.000
 PF6  C27   C29  C30  120.73  3.000
 PF6  H30   C30  C28  120.19  3.000
 PF6  H30   C30  C29  119.59  3.000
 PF6  C28   C30  C29  120.22  3.000
 PF6  H28   C28  C30  120.64  3.000
 PF6  H28   C28  C26  119.13  3.000
 PF6  C30   C28  C26  120.23  3.000
 PF6  H25   C25  C23  120.50  3.000
 PF6  H25   C25  C26  119.66  3.000
 PF6  C23   C25  C26  119.84  3.000
 PF6  H23   C23  C25  120.50  3.000
 PF6  H23   C23  C21  120.96  3.000
 PF6  C25   C23  C21  118.53  3.000
 PF6  N22   C24  C27  118.92  3.000
 PF6  N22   C24  C26  122.10  3.000
 PF6  C27   C24  C26  118.98  3.000
 PF6  H27   C27  C24  118.61  3.000
 PF6  H27   C27  C29  121.15  3.000
 PF6  C24   C27  C29  120.24  3.000
 PF6  C24   N22  C21  119.21  3.000
 PF6  C15   O18  C20  118.99  3.000
 PF6  C11   C15  C12  119.48  3.000
 PF6  C11   C15  O18  116.10  3.000
 PF6  C12   C15  O18  124.42  3.000
 PF6  H12   C12  C15  121.53  3.000
 PF6  H12   C12  C8   118.82  3.000
 PF6  C15   C12  C8   119.65  3.000
 PF6  H11   C11  C15  119.62  3.000
 PF6  H11   C11  C7   120.31  3.000
 PF6  C15   C11  C7   120.06  3.000
 PF6  C1    C3   C8   121.21  3.000
 PF6  C1    C3   C7   120.83  3.000
 PF6  C8    C3   C7   117.96  3.000
 PF6  N4    C1   C2   110.99  3.000
 PF6  C2    C1   C3   127.84  3.000
 PF6  N4    C1   C3   121.16  3.000
 PF6  C5    C2   C1   128.55  3.000
 PF6  C5    C2   C6   127.17  3.000
 PF6  C1    C2   C6   104.02  3.000
 PF6  HN9   N9   N4   119.81  3.000
 PF6  HN9   N9   C6   127.09  3.000
 PF6  N4    N9   C6   113.09  3.000
 PF6  N9    N4   C1   105.24  3.000
 PF6  H5A   C5   H5   106.50  3.000
 PF6  H5A   C5   C10  109.35  3.000
 PF6  H5    C5   C10  109.25  3.000
 PF6  H5A   C5   C2   109.19  3.000
 PF6  H5    C5   C2   111.45  3.000
 PF6  C10   C5   C2   110.99  3.000
 PF6  C14   C10  C5   120.99  3.000
 PF6  C14   C10  C13  117.14  3.000
 PF6  C5    C10  C13  121.86  3.000
 PF6  C17   N19  C16  117.12  3.000
 PF6  H17   C17  C14  119.93  3.000
 PF6  H17   C17  N19  116.46  3.000
 PF6  C14   C17  N19  123.60  3.000
 PF6  H14   C14  C17  119.77  3.000
 PF6  H14   C14  C10  120.97  3.000
 PF6  C17   C14  C10  119.26  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
 PF6  CONST_01  C12  C15  C11  C7     0.00   0.0  0
 PF6  CONST_02  C12  C8   C3   C7     0.00   0.0  0
 PF6  CONST_05  C1   N4   N9   C6     0.00   0.0  0
 PF6  CONST_06  C3   C1   C2   C6   180.00   0.0  0
 PF6  CONST_07  N4   C1   C2   C6     0.00   0.0  0
 PF6  CONST_08  C17  C14  C10  C13    0.00   0.0  0
 PF6  CONST_09  C17  N19  C16  C13    0.00   0.0  0
 PF6  CONST_10  C26  C24  N22  C21    0.00   0.0  0
 PF6  CONST_11  C27  C24  N22  C21  180.00   0.0  0
 PF6  CONST_12  C26  C25  C23  C21    0.00   0.0  0
 PF6  CONST_13  C11  C15  C12  C8     0.00   0.0  0
 PF6  CONST_14  C11  C7   C3   C8     0.00   0.0  0
 PF6  CONST_17  C14  C10  C13  C16    0.00   0.0  0
 PF6  CONST_18  C14  C17  N19  C16    0.00   0.0  0
 PF6  CONST_19  C29  C30  C28  C26    0.00   0.0  0
 PF6  CONST_20  C29  C27  C24  C26    0.00   0.0  0
 PF6  CONST_21  N22  C24  C27  C29  180.00   0.0  0
 PF6  CONST_22  C24  C27  C29  C30    0.00   0.0  0
 PF6  CONST_23  C24  C26  C28  C30    0.00   0.0  0
 PF6  CONST_24  C25  C26  C28  C30  180.00   0.0  0
 PF6  CONST_25  C27  C24  C26  C28    0.00   0.0  0
 PF6  CONST_26  N22  C24  C26  C28  180.00   0.0  0
 PF6  CONST_27  C23  C25  C26  C28  180.00   0.0  0
 PF6  CONST_28  C27  C29  C30  C28    0.00   0.0  0
 PF6  CONST_29  C27  C24  C26  C25  180.00   0.0  0
 PF6  CONST_30  N22  C24  C26  C25    0.00   0.0  0
 PF6  CONST_31  N22  C21  C23  C25    0.00   0.0  0
 PF6  CONST_32  C24  N22  C21  C23    0.00   0.0  0
 PF6  CONST_33  C24  C26  C25  C23    0.00   0.0  0
 PF6  CONST_34  C3   C8   C12  C15    0.00   0.0  0
 PF6  CONST_35  C3   C7   C11  C15    0.00   0.0  0
 PF6  CONST_36  C1   C3   C8   C12  180.00   0.0  0
 PF6  CONST_37  C1   C3   C7   C11  180.00   0.0  0
 PF6  CONST_38  N9   N4   C1   C3   180.00   0.0  0
 PF6  CONST_39  N9   C6   C2   C1     0.00   0.0  0
 PF6  CONST_40  N4   N9   C6   C2     0.00   0.0  0
 PF6  CONST_41  N9   N4   C1   C2     0.00   0.0  0
 PF6  CONST_42  N19  C16  C13  C10    0.00   0.0  0
 PF6  CONST_43  N19  C17  C14  C10    0.00   0.0  0
 PF6  CONST_44  O18  C15  C11  C7   180.00   0.0  0
 PF6  CONST_45  C24  N22  C21  C20  180.00   0.0  0
 PF6  CONST_46  C25  C23  C21  C20  180.00   0.0  0
 PF6  CONST_47  O18  C15  C12  C8   180.00   0.0  0
 PF6  CONST_48  C5   C10  C13  C16  180.00   0.0  0
 PF6  CONST_49  C5   C2   C1   C3     0.00   0.0  0
 PF6  CONST_50  C5   C2   C6   N9   180.00   0.0  0
 PF6  CONST_51  C5   C2   C1   N4   180.00   0.0  0
 PF6  CONST_52  C17  C14  C10  C5   180.00   0.0  0
 PF6  CONST_53  H8   C8   C3   C7   180.00   0.0  0
 PF6  CONST_54  H14  C14  C10  C13  180.00   0.0  0
 PF6  CONST_55  H25  C25  C23  C21  180.00   0.0  0
 PF6  CONST_56  H7   C7   C3   C8   180.00   0.0  0
 PF6  CONST_57  H17  C17  N19  C16  180.00   0.0  0
 PF6  CONST_58  H30  C30  C28  C26  180.00   0.0  0
 PF6  CONST_59  H27  C27  C24  C26  180.00   0.0  0
 PF6  CONST_60  H23  C23  C25  C26  180.00   0.0  0
 PF6  CONST_61  H28  C28  C30  C29  180.00   0.0  0
 PF6  CONST_62  H29  C29  C30  C28  180.00   0.0  0
 PF6  CONST_63  H11  C11  C15  C12  180.00   0.0  0
 PF6  CONST_64  H12  C12  C15  C11  180.00   0.0  0
 PF6  CONST_65  HN9  N9   N4   C1   180.00   0.0  0
 PF6  CONST_66  H6   C6   C2   C1   180.00   0.0  0
 PF6  CONST_67  H16  C16  C13  C10  180.00   0.0  0
 PF6  CONST_68  H13  C13  C16  N19  180.00   0.0  0
 PF6  Var_01    C10  C5   C2   C6   105.07  30.0  2
 PF6  Var_02    C2   C5   C10  C13  105.61  30.0  2
 PF6  Var_03    C12  C15  O18  C20    2.02  30.0  2
 PF6  Var_04    O18  C20  C21  C23  -11.12  30.0  2

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
 PF6  plan-1  C6   0.020
 PF6  plan-1  C3   0.020
 PF6  plan-1  C1   0.020
 PF6  plan-1  C2   0.020
 PF6  plan-1  N9   0.020
 PF6  plan-1  N4   0.020
 PF6  plan-1  C5   0.020
 PF6  plan-1  H6   0.020
 PF6  plan-1  HN9  0.020
 PF6  plan-2  C7   0.020
 PF6  plan-2  C8   0.020
 PF6  plan-2  O18  0.020
 PF6  plan-2  C15  0.020
 PF6  plan-2  C12  0.020
 PF6  plan-2  C11  0.020
 PF6  plan-2  C3   0.020
 PF6  plan-2  C1   0.020
 PF6  plan-2  H7   0.020
 PF6  plan-2  H8   0.020
 PF6  plan-2  H12  0.020
 PF6  plan-2  H11  0.020
 PF6  plan-3  C13  0.020
 PF6  plan-3  C16  0.020
 PF6  plan-3  C5   0.020
 PF6  plan-3  C10  0.020
 PF6  plan-3  N19  0.020
 PF6  plan-3  C17  0.020
 PF6  plan-3  C14  0.020
 PF6  plan-3  H13  0.020
 PF6  plan-3  H16  0.020
 PF6  plan-3  H17  0.020
 PF6  plan-3  H14  0.020
 PF6  plan-4  C20  0.020
 PF6  plan-4  C21  0.020
 PF6  plan-4  C26  0.020
 PF6  plan-4  C29  0.020
 PF6  plan-4  C30  0.020
 PF6  plan-4  C28  0.020
 PF6  plan-4  C25  0.020
 PF6  plan-4  C23  0.020
 PF6  plan-4  C24  0.020
 PF6  plan-4  C27  0.020
 PF6  plan-4  N22  0.020
 PF6  plan-4  H29  0.020
 PF6  plan-4  H30  0.020
 PF6  plan-4  H28  0.020
 PF6  plan-4  H25  0.020
 PF6  plan-4  H23  0.020
 PF6  plan-4  H27  0.020

