# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 19:06:38 2020
#   Inital geometry file: a 125 line input string
#   Ligand name: 2-{[4-(1-methyl-4-pyridin-4-yl-1H-pyrazol-3-yl)phenoxy]methyl}quinoline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1cc(c2ccncc2)c(n1)c3ccc(OCc4ccc5ccccc5n4)cc3
#
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
 PF9  PF9  2-{[4-(1-methyl-4-pyridin-4-yl-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_PF9
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
 PF9  C4    C  CR16  0  -0.281   1.5236   1.7302   0.4443
 PF9  C7    C  CR16  0  -0.335   0.5744  -0.3699  -1.0834
 PF9  C6    C  CR16  0  -0.390   5.9061  -2.0196  -0.3371
 PF9  C9    C  CR16  0  -0.061   3.9722  -3.2156   1.1199
 PF9  C20   C  CR66  0   0.079  -6.4775  -0.7706  -0.2634
 PF9  C21   C  CR16  0  -0.299  -7.2873   1.3405   0.6500
 PF9  C8    C  CR16  0  -0.368   0.1547   1.5069   0.3645
 PF9  C18   C  CR66  0   0.200  -6.2066   0.5213   0.2502
 PF9  C19   C  CR16  0  -0.179  -5.3720  -1.5579  -0.6477
 PF9  C26   C  CR5   0  -0.178   4.9386   0.2416   0.0228
 PF9  N28   N  NR5   0  -0.267   5.6641   2.3017  -0.1076
 PF9  C27   C  CR15  0   0.036   6.0708   1.0335   0.0190
 PF9  C2    C  CR6   0   0.122   4.9123  -1.2064   0.2078
 PF9  C10   C  CR16  0  -0.061   5.8663  -3.3857  -0.1111
 PF9  N12   N  N     0  -0.412   4.9194  -3.9889   0.5989
 PF9  C5    C  CR16  0  -0.387   3.9246  -1.8411   0.9620
 PF9  N29   N  N     0  -0.301   4.3437   2.4029  -0.2041
 PF9  C25   C  CR5   0   0.279   3.8757   1.1676  -0.1266
 PF9  C1    C  CR6   0   0.011   2.4333   0.9154  -0.2204
 PF9  C11   C  CR6   0   0.397  -0.3261   0.4459  -0.3968
 PF9  C3    C  CR16  0  -0.281   1.9316  -0.1330  -0.9957
 PF9  O13   O  O2    0  -0.477  -1.6307   0.1361  -0.5329
 PF9  C14   C  CH2   0  -0.224  -2.5836   0.8535   0.2147
 PF9  C15   C  CR6   0   0.178  -3.9435   0.2443   0.0018
 PF9  C17   C  CR16  0  -0.323  -4.1067  -1.0615  -0.5161
 PF9  C22   C  CR16  0  -0.312  -7.8151  -1.2131  -0.3677
 PF9  C24   C  CR16  0  -0.256  -8.8426  -0.4004   0.0266
 PF9  C23   C  CR16  0  -0.257  -8.5740   0.8869   0.5397
 PF9  N16   N  N     0  -0.458  -4.9467   0.9991   0.3654
 PF9  H4    H  HCR6  0   0.256   1.8828   2.5534   1.0486
 PF9  H7    H  HCR6  0   0.266   0.2014  -1.1867  -1.6887
 PF9  H6    H  HCR6  0   0.263   6.6994  -1.5987  -0.9414
 PF9  H9    H  HCR6  0   0.262   3.2073  -3.7149   1.7044
 PF9  H21   H  HCR6  0   0.260  -7.0717   2.3265   1.0414
 PF9  H8    H  HCR6  0   0.285  -0.5120   2.1656   0.9045
 PF9  H19   H  HCR6  0   0.272  -5.5357  -2.5531  -1.0434
 PF9  H30   H  HCH3  0   0.263   6.3620   3.9956  -1.1097
 PF9  H30A  H  HCH3  0   0.264   6.2199   4.1645   0.6513
 PF9  H30B  H  HCH3  0   0.261   7.5274   3.1954  -0.0449
 PF9  H27   H  HCR5  0   0.300   7.1121   0.7755   0.1299
 PF9  H10   H  HCR6  0   0.262   6.6373  -4.0219  -0.5319
 PF9  H5    H  HCR6  0   0.266   3.1327  -1.2765   1.4341
 PF9  H3    H  HCR6  0   0.257   2.6087  -0.7706  -1.5494
 PF9  H14   H  HCH2  0   0.257  -2.3441   0.8209   1.2853
 PF9  H14A  H  HCH2  0   0.254  -2.6140   1.9077  -0.0800
 PF9  H17   H  HCR6  0   0.270  -3.2505  -1.6551  -0.8007
 PF9  H22   H  HCR6  0   0.263  -8.0149  -2.2021  -0.7619
 PF9  H24   H  HCR6  0   0.264  -9.8664  -0.7407  -0.0535
 PF9  H23   H  HCR6  0   0.264  -9.3972   1.5179   0.8485
 PF9  C30   C  CH3   0  -0.507   6.4872   3.4863  -0.1564

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
 PF9  C8   C4    aromatic  1.389  0.020  1.389
 PF9  C4   C1    aromatic  1.390  0.020  1.390
 PF9  C4   H4    single    0.930  0.020  1.080
 PF9  C11  C7    aromatic  1.396  0.020  1.396
 PF9  C7   C3    aromatic  1.380  0.020  1.380
 PF9  C7   H7    single    0.930  0.020  1.080
 PF9  C2   C6    aromatic  1.395  0.020  1.395
 PF9  C10  C6    aromatic  1.385  0.020  1.385
 PF9  C6   H6    single    0.930  0.020  1.080
 PF9  C9   C5    aromatic  1.384  0.020  1.384
 PF9  C9   N12   aromatic  1.329  0.020  1.329
 PF9  C9   H9    single    0.930  0.020  1.080
 PF9  C22  C20   aromatic  1.413  0.020  1.413
 PF9  C20  C19   aromatic  1.411  0.020  1.411
 PF9  C20  C18   aromatic  1.416  0.020  1.416
 PF9  C23  C21   aromatic  1.369  0.020  1.369
 PF9  C21  C18   aromatic  1.414  0.020  1.414
 PF9  C21  H21   single    0.930  0.020  1.080
 PF9  C11  C8    aromatic  1.392  0.020  1.392
 PF9  C8   H8    single    0.930  0.020  1.080
 PF9  C18  N16   aromatic  1.352  0.020  1.352
 PF9  C19  C17   aromatic  1.366  0.020  1.366
 PF9  C19  H19   single    0.930  0.020  1.080
 PF9  C25  C26   aromatic  1.418  0.020  1.418
 PF9  C2   C26   single    1.460  0.020  1.460
 PF9  C26  C27   aromatic  1.382  0.020  1.382
 PF9  N28  C30   single    1.443  0.020  1.443
 PF9  C30  H30   single    0.970  0.020  1.090
 PF9  C30  H30A  single    0.970  0.020  1.090
 PF9  C30  H30B  single    0.970  0.020  1.090
 PF9  N29  N28   aromatic  1.328  0.020  1.328
 PF9  C27  N28   aromatic  1.338  0.020  1.338
 PF9  C27  H27   single    0.930  0.020  1.080
 PF9  C5   C2    aromatic  1.395  0.020  1.395
 PF9  N12  C10   aromatic  1.328  0.020  1.328
 PF9  C10  H10   single    0.930  0.020  1.080
 PF9  C5   H5    single    0.930  0.020  1.080
 PF9  C25  N29   aromatic  1.323  0.020  1.323
 PF9  C1   C25   single    1.467  0.020  1.467
 PF9  C3   C1    aromatic  1.397  0.020  1.397
 PF9  O13  C11   single    1.348  0.020  1.348
 PF9  C3   H3    single    0.930  0.020  1.080
 PF9  C14  O13   single    1.408  0.020  1.408
 PF9  C15  C14   single    1.505  0.020  1.505
 PF9  C14  H14   single    0.970  0.020  1.090
 PF9  C14  H14A  single    0.970  0.020  1.090
 PF9  C17  C15   aromatic  1.414  0.020  1.414
 PF9  N16  C15   aromatic  1.307  0.020  1.307
 PF9  C17  H17   single    0.930  0.020  1.080
 PF9  C24  C22   aromatic  1.368  0.020  1.368
 PF9  C22  H22   single    0.930  0.020  1.080
 PF9  C24  C23   aromatic  1.412  0.020  1.412
 PF9  C24  H24   single    0.930  0.020  1.080
 PF9  C23  H23   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
 PF9  H4    C4   C1    119.70  3.000
 PF9  H4    C4   C8    118.77  3.000
 PF9  C1    C4   C8    121.53  3.000
 PF9  H7    C7   C3    120.24  3.000
 PF9  H7    C7   C11   119.58  3.000
 PF9  C3    C7   C11   120.18  3.000
 PF9  H6    C6   C10   119.71  3.000
 PF9  H6    C6   C2    120.90  3.000
 PF9  C10   C6   C2    119.39  3.000
 PF9  H9    C9   C5    119.63  3.000
 PF9  H9    C9   N12   116.49  3.000
 PF9  C5    C9   N12   123.88  3.000
 PF9  C22   C20  C19   123.17  3.000
 PF9  C19   C20  C18   117.26  3.000
 PF9  C22   C20  C18   119.58  3.000
 PF9  H21   C21  C23   121.22  3.000
 PF9  H21   C21  C18   118.54  3.000
 PF9  C23   C21  C18   120.25  3.000
 PF9  H8    C8   C11   121.63  3.000
 PF9  H8    C8   C4    118.74  3.000
 PF9  C11   C8   C4    119.63  3.000
 PF9  N16   C18  C21   118.90  3.000
 PF9  N16   C18  C20   122.09  3.000
 PF9  C21   C18  C20   119.00  3.000
 PF9  H19   C19  C17   120.61  3.000
 PF9  H19   C19  C20   119.59  3.000
 PF9  C17   C19  C20   119.80  3.000
 PF9  C25   C26  C2    130.37  3.000
 PF9  C2    C26  C27   125.70  3.000
 PF9  C25   C26  C27   103.87  3.000
 PF9  N29   N28  C27   112.42  3.000
 PF9  C27   N28  C30   127.44  3.000
 PF9  N29   N28  C30   120.14  3.000
 PF9  H27   C27  N28   122.01  3.000
 PF9  H27   C27  C26   130.82  3.000
 PF9  N28   C27  C26   107.13  3.000
 PF9  C5    C2   C26   122.16  3.000
 PF9  C5    C2   C6    116.76  3.000
 PF9  C26   C2   C6    121.05  3.000
 PF9  H10   C10  N12   116.60  3.000
 PF9  H10   C10  C6    119.65  3.000
 PF9  N12   C10  C6    123.75  3.000
 PF9  C10   N12  C9    116.95  3.000
 PF9  H5    C5   C2    121.13  3.000
 PF9  H5    C5   C9    119.60  3.000
 PF9  C2    C5   C9    119.27  3.000
 PF9  C25   N29  N28   106.04  3.000
 PF9  C1    C25  N29   120.29  3.000
 PF9  C1    C25  C26   129.17  3.000
 PF9  N29   C25  C26   110.54  3.000
 PF9  C3    C1   C25   121.16  3.000
 PF9  C3    C1   C4    118.04  3.000
 PF9  C25   C1   C4    120.79  3.000
 PF9  O13   C11  C8    124.40  3.000
 PF9  O13   C11  C7    116.14  3.000
 PF9  C8    C11  C7    119.46  3.000
 PF9  H3    C3   C1    120.08  3.000
 PF9  H3    C3   C7    118.77  3.000
 PF9  C1    C3   C7    121.14  3.000
 PF9  C14   O13  C11   118.98  3.000
 PF9  H14A  C14  H14   107.29  3.000
 PF9  H14A  C14  C15   109.05  3.000
 PF9  H14   C14  C15   108.86  3.000
 PF9  H14A  C14  O13   111.50  3.000
 PF9  H14   C14  O13   110.80  3.000
 PF9  C15   C14  O13   109.28  3.000
 PF9  N16   C15  C17   123.13  3.000
 PF9  N16   C15  C14   114.86  3.000
 PF9  C17   C15  C14   121.99  3.000
 PF9  H17   C17  C15   120.83  3.000
 PF9  H17   C17  C19   120.62  3.000
 PF9  C15   C17  C19   118.55  3.000
 PF9  H22   C22  C24   120.58  3.000
 PF9  H22   C22  C20   119.18  3.000
 PF9  C24   C22  C20   120.25  3.000
 PF9  H24   C24  C23   119.59  3.000
 PF9  H24   C24  C22   120.17  3.000
 PF9  C23   C24  C22   120.24  3.000
 PF9  H23   C23  C24   119.39  3.000
 PF9  H23   C23  C21   119.92  3.000
 PF9  C24   C23  C21   120.69  3.000
 PF9  C15   N16  C18   119.17  3.000
 PF9  H30B  C30  H30A  109.03  3.000
 PF9  H30B  C30  H30   109.00  3.000
 PF9  H30A  C30  H30   109.29  3.000
 PF9  H30B  C30  N28   108.84  3.000
 PF9  H30A  C30  N28   110.27  3.000
 PF9  H30   C30  N28   110.38  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
 PF9  CONST_01  C7   C11  C8   C4      0.00   0.0  0
 PF9  CONST_04  C7   C3   C1   C4      0.00   0.0  0
 PF9  CONST_05  C25  C1   C3   C7    180.00   0.0  0
 PF9  CONST_08  C9   C5   C2   C6      0.00   0.0  0
 PF9  CONST_09  C9   N12  C10  C6      0.00   0.0  0
 PF9  CONST_10  C26  C2   C5   C9    180.00   0.0  0
 PF9  CONST_11  C23  C24  C22  C20     0.00   0.0  0
 PF9  CONST_12  C15  C17  C19  C20     0.00   0.0  0
 PF9  CONST_13  C23  C21  C18  C20     0.00   0.0  0
 PF9  CONST_14  C15  N16  C18  C20     0.00   0.0  0
 PF9  CONST_15  C22  C24  C23  C21     0.00   0.0  0
 PF9  CONST_16  C22  C20  C18  C21     0.00   0.0  0
 PF9  CONST_17  C19  C20  C18  C21   180.00   0.0  0
 PF9  CONST_18  C15  N16  C18  C21   180.00   0.0  0
 PF9  CONST_19  C25  C1   C4   C8    180.00   0.0  0
 PF9  CONST_20  C3   C1   C4   C8      0.00   0.0  0
 PF9  CONST_21  C3   C7   C11  C8      0.00   0.0  0
 PF9  CONST_22  C24  C22  C20  C18     0.00   0.0  0
 PF9  CONST_23  C17  C19  C20  C18     0.00   0.0  0
 PF9  CONST_24  C24  C23  C21  C18     0.00   0.0  0
 PF9  CONST_25  C17  C15  N16  C18     0.00   0.0  0
 PF9  CONST_26  C24  C22  C20  C19   180.00   0.0  0
 PF9  CONST_27  N16  C18  C20  C19     0.00   0.0  0
 PF9  CONST_28  N16  C15  C17  C19     0.00   0.0  0
 PF9  CONST_29  N28  N29  C25  C26     0.00   0.0  0
 PF9  CONST_31  C10  C6   C2   C26   180.00   0.0  0
 PF9  CONST_32  N29  N28  C27  C26     0.00   0.0  0
 PF9  CONST_33  C1   C25  N29  N28   180.00   0.0  0
 PF9  CONST_34  C25  C26  C27  N28     0.00   0.0  0
 PF9  CONST_35  C2   C26  C27  N28   180.00   0.0  0
 PF9  CONST_36  N29  C25  C26  C27     0.00   0.0  0
 PF9  CONST_37  C1   C25  C26  C27   180.00   0.0  0
 PF9  CONST_39  C25  N29  N28  C27     0.00   0.0  0
 PF9  CONST_40  N12  C10  C6   C2      0.00   0.0  0
 PF9  CONST_41  N29  C25  C26  C2    180.00   0.0  0
 PF9  CONST_42  C1   C25  C26  C2      0.00   0.0  0
 PF9  CONST_43  N12  C9   C5   C2      0.00   0.0  0
 PF9  CONST_44  C5   C2   C6   C10     0.00   0.0  0
 PF9  CONST_45  C5   C9   N12  C10     0.00   0.0  0
 PF9  CONST_48  C11  C8   C4   C1      0.00   0.0  0
 PF9  CONST_49  C11  C7   C3   C1      0.00   0.0  0
 PF9  CONST_50  C22  C20  C19  C17   180.00   0.0  0
 PF9  CONST_51  N16  C18  C20  C22   180.00   0.0  0
 PF9  CONST_52  N16  C18  C21  C23   180.00   0.0  0
 PF9  CONST_53  O13  C11  C8   C4    180.00   0.0  0
 PF9  CONST_54  C14  C15  N16  C18   180.00   0.0  0
 PF9  CONST_55  C14  C15  C17  C19   180.00   0.0  0
 PF9  CONST_56  C30  N28  C27  C26   180.00   0.0  0
 PF9  CONST_57  C25  N29  N28  C30   180.00   0.0  0
 PF9  CONST_58  O13  C11  C7   C3    180.00   0.0  0
 PF9  CONST_59  H3   C3   C1   C4    180.00   0.0  0
 PF9  CONST_60  H8   C8   C11  C7    180.00   0.0  0
 PF9  CONST_61  H5   C5   C2   C6    180.00   0.0  0
 PF9  CONST_62  H10  C10  N12  C9    180.00   0.0  0
 PF9  CONST_63  H24  C24  C22  C20   180.00   0.0  0
 PF9  CONST_64  H17  C17  C19  C20   180.00   0.0  0
 PF9  CONST_65  H21  C21  C18  C20   180.00   0.0  0
 PF9  CONST_66  H7   C7   C11  C8    180.00   0.0  0
 PF9  CONST_67  H22  C22  C20  C18   180.00   0.0  0
 PF9  CONST_68  H19  C19  C20  C18   180.00   0.0  0
 PF9  CONST_69  H23  C23  C21  C18   180.00   0.0  0
 PF9  CONST_70  H6   C6   C2   C26     0.00   0.0  0
 PF9  CONST_71  H27  C27  C26  C2      0.00   0.0  0
 PF9  CONST_72  H9   C9   C5   C2    180.00   0.0  0
 PF9  CONST_73  H4   C4   C1   C25     0.00   0.0  0
 PF9  Var_01    C15  C14  O13  C11  -174.43  30.0  1
 PF9  Var_02    C17  C15  C14  O13    17.90  30.0  1
 PF9  Var_03    H30  C30  N28  C27   118.04  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
 PF9  plan-1  C26  0.020
 PF9  plan-1  N28  0.020
 PF9  plan-1  C27  0.020
 PF9  plan-1  C2   0.020
 PF9  plan-1  N29  0.020
 PF9  plan-1  C25  0.020
 PF9  plan-1  C1   0.020
 PF9  plan-1  H27  0.020
 PF9  plan-1  C30  0.020
 PF9  plan-2  C4   0.020
 PF9  plan-2  C7   0.020
 PF9  plan-2  C8   0.020
 PF9  plan-2  C25  0.020
 PF9  plan-2  C1   0.020
 PF9  plan-2  C11  0.020
 PF9  plan-2  C3   0.020
 PF9  plan-2  O13  0.020
 PF9  plan-2  H4   0.020
 PF9  plan-2  H7   0.020
 PF9  plan-2  H8   0.020
 PF9  plan-2  H3   0.020
 PF9  plan-3  C6   0.020
 PF9  plan-3  C9   0.020
 PF9  plan-3  C26  0.020
 PF9  plan-3  C2   0.020
 PF9  plan-3  C10  0.020
 PF9  plan-3  N12  0.020
 PF9  plan-3  C5   0.020
 PF9  plan-3  H6   0.020
 PF9  plan-3  H9   0.020
 PF9  plan-3  H10  0.020
 PF9  plan-3  H5   0.020
 PF9  plan-4  C20  0.020
 PF9  plan-4  C21  0.020
 PF9  plan-4  C18  0.020
 PF9  plan-4  C19  0.020
 PF9  plan-4  C14  0.020
 PF9  plan-4  C15  0.020
 PF9  plan-4  C17  0.020
 PF9  plan-4  C22  0.020
 PF9  plan-4  C24  0.020
 PF9  plan-4  C23  0.020
 PF9  plan-4  N16  0.020
 PF9  plan-4  H21  0.020
 PF9  plan-4  H19  0.020
 PF9  plan-4  H17  0.020
 PF9  plan-4  H22  0.020
 PF9  plan-4  H24  0.020
 PF9  plan-4  H23  0.020

