# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 17:24:38 2020
#   Inital geometry file: a 118 line input string
#   Ligand name: 6-{(1R)-1-fluoro-1-[8-fluoro-6-(3-methyl-1,2-oxazol-5-yl)[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl}-3-methoxyquinoline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cnc2ccc(cc2c1)[C@@](C)(F)c3nnc4n3cc(cc4F)c5onc(C)c5
#
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
 46G  46G  6-{(1R)-1-fluoro-1-[8-fluoro-6-(3-methyl-1,2-oxazol-5-yl)[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl}-3-methoxyquinoline  ligand  48  31  .  2022-07-23  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_46G
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
 46G  C22  C  CH3   0  -0.736  -8.0781   1.8170  -1.9321
 46G  C21  C  CR5   0   0.252  -6.7009   1.4790  -1.4893
 46G  C20  C  CR15  0  -0.517  -6.2370   0.2484  -0.9533
 46G  N5   N  N     0  -0.163  -5.7332   2.3470  -1.5583
 46G  O2   O  O     0  -0.357  -4.6187   1.7253  -1.0770
 46G  C7   C  CR5   0   0.489  -4.9220   0.4758  -0.7178
 46G  C1   C  CR6   0  -0.118  -3.8625  -0.3558  -0.1726
 46G  C2   C  CR16  0  -0.374  -4.1656  -1.7109   0.1761
 46G  C3   C  CR6   0   0.519  -3.1944  -2.4982   0.6757
 46G  F1   F  F     0  -0.280  -3.4049  -3.7638   1.0110
 46G  C5   C  CR16  0   0.034  -2.6078   0.1366  -0.0030
 46G  N1   N  N     0  -0.580  -1.6473  -0.6858   0.5228
 46G  C4   C  CR56  0   0.303  -1.8850  -1.9944   0.8629
 46G  N2   N  N     0  -0.326  -0.7927  -2.5545   1.3196
 46G  N3   N  N     0  -0.287   0.1685  -1.6201   1.2746
 46G  C6   C  CR5   0   0.424  -0.3195  -0.5056   0.8103
 46G  C8   C  CT    0   0.248   0.4218   0.7881   0.6407
 46G  C18  C  CH3   0  -0.690  -0.0608   1.8604   1.6074
 46G  F2   F  F     0  -0.361   0.1254   1.2269  -0.6532
 46G  C9   C  CR6   0   0.061   1.9132   0.5624   0.7511
 46G  C14  C  CR16  0  -0.394   2.7226   0.6611  -0.3458
 46G  C13  C  CR66  0   0.132   4.1210   0.4690  -0.2269
 46G  C17  C  CR16  0  -0.312   4.9902   0.5661  -1.3264
 46G  C16  C  CR6   0   0.333   6.3364   0.3669  -1.1405
 46G  O1   O  O2    0  -0.467   7.1421   0.4656  -2.2086
 46G  C19  C  CH3   0  -0.441   8.5331   0.2500  -2.0448
 46G  C15  C  CR16  0  -0.191   6.7941   0.0717   0.1690
 46G  N4   N  N     0  -0.418   6.0021  -0.0229   1.2042
 46G  C12  C  CR66  0   0.189   4.6776   0.1676   1.0381
 46G  C11  C  CR16  0  -0.284   3.8178   0.0657   2.1563
 46G  C10  C  CR16  0  -0.268   2.4748   0.2571   2.0166
 46G  H1   H  HCH3  0   0.263  -8.7824   1.6980  -1.1093
 46G  H2   H  HCH3  0   0.261  -8.1342   2.8424  -2.2911
 46G  H3   H  HCH3  0   0.263  -8.3967   1.1513  -2.7339
 46G  H4   H  HCR5  0   0.287  -6.8128  -0.6444  -0.7770
 46G  H5   H  HCR6  0   0.304  -5.1625  -2.1056   0.0350
 46G  H6   H  HCR6  0   0.327  -2.3151   1.1399  -0.2634
 46G  H7   H  HCH3  0   0.262   0.1679   1.5846   2.6348
 46G  H8   H  HCH3  0   0.272   0.4383   2.8039   1.3881
 46G  H9   H  HCH3  0   0.256  -1.1373   2.0160   1.5380
 46G  H10  H  HCR6  0   0.264   2.3223   0.8911  -1.3239
 46G  H11  H  HCR6  0   0.277   4.6010   0.7973  -2.3111
 46G  H12  H  HCH3  0   0.264   8.9778   0.3705  -3.0290
 46G  H13  H  HCH3  0   0.234   8.9824   0.9783  -1.3657
 46G  H14  H  HCH3  0   0.234   8.7500  -0.7575  -1.6820
 46G  H15  H  HCR6  0   0.283   7.8492  -0.0888   0.3610
 46G  H16  H  HCR6  0   0.264   4.2458  -0.1694   3.1221
 46G  H17  H  HCR6  0   0.265   1.8365   0.1702   2.8853

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
 46G  C18  C8   single    1.522  0.020  1.522
 46G  F2   C8   single    1.398  0.020  1.398
 46G  C8   C6   single    1.501  0.020  1.501
 46G  C8   C9   single    1.512  0.020  1.512
 46G  N3   C6   aromatic  1.302  0.020  1.302
 46G  N3   N2   aromatic  1.341  0.020  1.341
 46G  C6   N1   aromatic  1.370  0.020  1.370
 46G  C9   C10  aromatic  1.418  0.020  1.418
 46G  C9   C14  aromatic  1.367  0.020  1.367
 46G  C10  C11  aromatic  1.364  0.020  1.364
 46G  C14  C13  aromatic  1.416  0.020  1.416
 46G  N2   C4   aromatic  1.310  0.020  1.310
 46G  N1   C4   aromatic  1.373  0.020  1.373
 46G  N1   C5   aromatic  1.369  0.020  1.369
 46G  C4   C3   aromatic  1.415  0.020  1.415
 46G  C5   C1   aromatic  1.359  0.020  1.359
 46G  C11  C12  aromatic  1.414  0.020  1.414
 46G  C13  C12  aromatic  1.415  0.020  1.415
 46G  C13  C17  aromatic  1.405  0.020  1.405
 46G  C12  N4   aromatic  1.348  0.020  1.348
 46G  C17  C16  aromatic  1.373  0.020  1.373
 46G  O2   N5   aromatic  1.364  0.020  1.364
 46G  O2   C7   aromatic  1.335  0.020  1.335
 46G  C3   F1   single    1.326  0.020  1.326
 46G  C3   C2   aromatic  1.346  0.020  1.346
 46G  C1   C7   single    1.453  0.020  1.453
 46G  C1   C2   aromatic  1.432  0.020  1.432
 46G  N4   C15  aromatic  1.307  0.020  1.307
 46G  N5   C21  aromatic  1.302  0.020  1.302
 46G  C7   C20  aromatic  1.355  0.020  1.355
 46G  C16  C15  aromatic  1.418  0.020  1.418
 46G  C16  O1   single    1.342  0.020  1.342
 46G  O1   C19  single    1.417  0.020  1.417
 46G  C21  C20  aromatic  1.420  0.020  1.420
 46G  C21  C22  single    1.486  0.020  1.486
 46G  C22  H1   single    0.970  0.020  1.090
 46G  C22  H2   single    0.970  0.020  1.090
 46G  C22  H3   single    0.970  0.020  1.090
 46G  C20  H4   single    0.930  0.020  1.080
 46G  C2   H5   single    0.930  0.020  1.080
 46G  C5   H6   single    0.930  0.020  1.080
 46G  C18  H7   single    0.970  0.020  1.090
 46G  C18  H8   single    0.970  0.020  1.090
 46G  C18  H9   single    0.970  0.020  1.090
 46G  C14  H10  single    0.930  0.020  1.080
 46G  C17  H11  single    0.930  0.020  1.080
 46G  C19  H12  single    0.970  0.020  1.090
 46G  C19  H13  single    0.970  0.020  1.090
 46G  C19  H14  single    0.970  0.020  1.090
 46G  C15  H15  single    0.930  0.020  1.080
 46G  C11  H16  single    0.930  0.020  1.080
 46G  C10  H17  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
 46G  H3   C22  H2   108.54  3.000
 46G  H3   C22  H1   107.45  3.000
 46G  H2   C22  H1   108.59  3.000
 46G  H3   C22  C21  110.57  3.000
 46G  H2   C22  C21  111.14  3.000
 46G  H1   C22  C21  110.44  3.000
 46G  N5   C21  C20  110.79  3.000
 46G  C20  C21  C22  127.77  3.000
 46G  N5   C21  C22  121.44  3.000
 46G  H4   C20  C7   129.01  3.000
 46G  H4   C20  C21  127.27  3.000
 46G  C7   C20  C21  103.72  3.000
 46G  O2   N5   C21  106.55  3.000
 46G  C7   O2   N5   109.63  3.000
 46G  C1   C7   O2   118.10  3.000
 46G  C1   C7   C20  132.59  3.000
 46G  O2   C7   C20  109.31  3.000
 46G  C5   C1   C2   120.54  3.000
 46G  C2   C1   C7   118.61  3.000
 46G  C5   C1   C7   120.85  3.000
 46G  H5   C2   C3   120.00  3.000
 46G  H5   C2   C1   120.58  3.000
 46G  C3   C2   C1   119.42  3.000
 46G  C4   C3   F1   116.95  3.000
 46G  F1   C3   C2   122.51  3.000
 46G  C4   C3   C2   120.54  3.000
 46G  H6   C5   N1   117.49  3.000
 46G  H6   C5   C1   123.95  3.000
 46G  N1   C5   C1   118.56  3.000
 46G  C6   N1   C4   103.95  3.000
 46G  C4   N1   C5   123.10  3.000
 46G  C6   N1   C5   132.94  3.000
 46G  N2   C4   N1   110.46  3.000
 46G  N1   C4   C3   117.83  3.000
 46G  N2   C4   C3   131.71  3.000
 46G  N3   N2   C4   106.74  3.000
 46G  C6   N3   N2   109.85  3.000
 46G  C8   C6   N3   126.37  3.000
 46G  N3   C6   N1   108.99  3.000
 46G  C8   C6   N1   124.63  3.000
 46G  C9   C8   F2   108.87  3.000
 46G  C9   C8   C18  111.80  3.000
 46G  F2   C8   C18  107.42  3.000
 46G  C9   C8   C6   110.50  3.000
 46G  F2   C8   C6   105.69  3.000
 46G  C18  C8   C6   112.27  3.000
 46G  H9   C18  H8   108.42  3.000
 46G  H9   C18  H7   107.69  3.000
 46G  H8   C18  H7   108.26  3.000
 46G  H9   C18  C8   111.91  3.000
 46G  H8   C18  C8   109.69  3.000
 46G  H7   C18  C8   110.76  3.000
 46G  C10  C9   C14  119.82  3.000
 46G  C14  C9   C8   120.98  3.000
 46G  C10  C9   C8   119.20  3.000
 46G  H10  C14  C13  118.05  3.000
 46G  H10  C14  C9   121.46  3.000
 46G  C13  C14  C9   120.50  3.000
 46G  C12  C13  C17  118.11  3.000
 46G  C17  C13  C14  122.39  3.000
 46G  C12  C13  C14  119.50  3.000
 46G  H11  C17  C16  120.39  3.000
 46G  H11  C17  C13  120.24  3.000
 46G  C16  C17  C13  119.37  3.000
 46G  C15  C16  O1   123.82  3.000
 46G  O1   C16  C17  118.05  3.000
 46G  C15  C16  C17  118.13  3.000
 46G  C19  O1   C16  119.10  3.000
 46G  H14  C19  H13  109.07  3.000
 46G  H14  C19  H12  108.77  3.000
 46G  H13  C19  H12  108.70  3.000
 46G  H14  C19  O1   111.94  3.000
 46G  H13  C19  O1   111.97  3.000
 46G  H12  C19  O1   106.27  3.000
 46G  H15  C15  N4   116.03  3.000
 46G  H15  C15  C16  120.55  3.000
 46G  N4   C15  C16  123.43  3.000
 46G  C12  N4   C15  119.18  3.000
 46G  C11  C12  N4   119.32  3.000
 46G  N4   C12  C13  121.79  3.000
 46G  C11  C12  C13  118.90  3.000
 46G  H16  C11  C10  120.76  3.000
 46G  H16  C11  C12  118.74  3.000
 46G  C10  C11  C12  120.51  3.000
 46G  H17  C10  C11  119.19  3.000
 46G  H17  C10  C9   120.03  3.000
 46G  C11  C10  C9   120.78  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
 46G  CONST_01  C7   O2   N5   C21    0.00   0.0  0
 46G  CONST_02  O2   C7   C20  C21    0.00   0.0  0
 46G  CONST_03  C1   C7   C20  C21  180.00   0.0  0
 46G  CONST_04  N5   O2   C7   C20    0.00   0.0  0
 46G  CONST_05  C5   C1   C7   C20  180.00   0.0  0
 46G  CONST_06  C2   C1   C7   C20    0.00   0.0  0
 46G  CONST_07  O2   N5   C21  C20    0.00   0.0  0
 46G  CONST_08  C1   C7   O2   N5   180.00   0.0  0
 46G  CONST_09  C7   C20  C21  N5     0.00   0.0  0
 46G  CONST_10  C5   C1   C7   O2     0.00   0.0  0
 46G  CONST_11  C2   C1   C7   O2   180.00   0.0  0
 46G  CONST_12  N1   C5   C1   C7   180.00   0.0  0
 46G  CONST_13  C3   C2   C1   C7   180.00   0.0  0
 46G  CONST_14  C6   N1   C5   C1   180.00   0.0  0
 46G  CONST_15  C4   N1   C5   C1     0.00   0.0  0
 46G  CONST_16  C4   C3   C2   C1     0.00   0.0  0
 46G  CONST_17  N2   C4   C3   C2   180.00   0.0  0
 46G  CONST_18  N1   C4   C3   C2     0.00   0.0  0
 46G  CONST_19  N1   C5   C1   C2     0.00   0.0  0
 46G  CONST_20  N3   N2   C4   C3   180.00   0.0  0
 46G  CONST_21  C6   N1   C4   C3   180.00   0.0  0
 46G  CONST_22  C5   N1   C4   C3     0.00   0.0  0
 46G  CONST_23  C5   C1   C2   C3     0.00   0.0  0
 46G  CONST_24  N3   C6   N1   C5   180.00   0.0  0
 46G  CONST_25  N2   C4   N1   C5   180.00   0.0  0
 46G  CONST_26  N2   N3   C6   N1     0.00   0.0  0
 46G  CONST_27  N3   N2   C4   N1     0.00   0.0  0
 46G  CONST_28  C6   N3   N2   C4     0.00   0.0  0
 46G  CONST_29  N3   C6   N1   C4     0.00   0.0  0
 46G  CONST_30  C6   N1   C4   N2     0.00   0.0  0
 46G  CONST_31  C12  C11  C10  C9     0.00   0.0  0
 46G  CONST_32  C12  C13  C14  C9     0.00   0.0  0
 46G  CONST_33  C17  C13  C14  C9   180.00   0.0  0
 46G  CONST_34  C11  C10  C9   C14    0.00   0.0  0
 46G  CONST_35  C11  C12  C13  C14    0.00   0.0  0
 46G  CONST_36  N4   C12  C13  C14  180.00   0.0  0
 46G  CONST_37  C16  C17  C13  C14  180.00   0.0  0
 46G  CONST_38  C10  C9   C14  C13    0.00   0.0  0
 46G  CONST_39  C10  C11  C12  C13    0.00   0.0  0
 46G  CONST_40  C15  N4   C12  C13    0.00   0.0  0
 46G  CONST_41  C15  C16  C17  C13    0.00   0.0  0
 46G  CONST_42  C11  C12  C13  C17  180.00   0.0  0
 46G  CONST_43  N4   C12  C13  C17    0.00   0.0  0
 46G  CONST_44  N4   C15  C16  C17    0.00   0.0  0
 46G  CONST_45  C12  C13  C17  C16    0.00   0.0  0
 46G  CONST_46  C12  N4   C15  C16    0.00   0.0  0
 46G  CONST_47  C11  C12  N4   C15  180.00   0.0  0
 46G  CONST_48  C10  C11  C12  N4   180.00   0.0  0
 46G  CONST_49  O2   N5   C21  C22  180.00   0.0  0
 46G  CONST_50  C7   C20  C21  C22  180.00   0.0  0
 46G  CONST_51  F1   C3   C2   C1   180.00   0.0  0
 46G  CONST_52  N2   C4   C3   F1     0.00   0.0  0
 46G  CONST_53  N1   C4   C3   F1   180.00   0.0  0
 46G  CONST_54  C8   C6   N1   C5     0.00   0.0  0
 46G  CONST_55  C8   C6   N1   C4   180.00   0.0  0
 46G  CONST_56  C8   C6   N3   N2   180.00   0.0  0
 46G  CONST_57  C11  C10  C9   C8   180.00   0.0  0
 46G  CONST_58  C13  C14  C9   C8   180.00   0.0  0
 46G  CONST_59  O1   C16  C17  C13  180.00   0.0  0
 46G  CONST_60  N4   C15  C16  O1   180.00   0.0  0
 46G  CONST_61  H4   C20  C21  N5   180.00   0.0  0
 46G  CONST_62  H6   C5   C1   C7     0.00   0.0  0
 46G  CONST_63  H5   C2   C1   C7     0.00   0.0  0
 46G  CONST_64  H16  C11  C10  C9   180.00   0.0  0
 46G  CONST_65  H17  C10  C9   C14  180.00   0.0  0
 46G  CONST_66  H11  C17  C13  C14    0.00   0.0  0
 46G  CONST_67  H10  C14  C13  C17    0.00   0.0  0
 46G  CONST_68  H15  C15  C16  C17  180.00   0.0  0
 46G  Var_01    C15  C16  O1   C19    0.82  30.0  2
 46G  Var_02    H1   C22  C21  C20   58.92  30.0  2
 46G  Var_03    H12  C19  O1   C16  179.47  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 46G  chir_01  C8  F2  C6  C9  negativ

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
 46G  plan-1  C22  0.020
 46G  plan-1  C21  0.020
 46G  plan-1  C20  0.020
 46G  plan-1  N5   0.020
 46G  plan-1  O2   0.020
 46G  plan-1  C7   0.020
 46G  plan-1  C1   0.020
 46G  plan-1  H4   0.020
 46G  plan-2  C7   0.020
 46G  plan-2  C1   0.020
 46G  plan-2  C2   0.020
 46G  plan-2  C3   0.020
 46G  plan-2  F1   0.020
 46G  plan-2  C5   0.020
 46G  plan-2  N1   0.020
 46G  plan-2  C4   0.020
 46G  plan-2  N2   0.020
 46G  plan-2  N3   0.020
 46G  plan-2  C6   0.020
 46G  plan-2  C8   0.020
 46G  plan-2  H5   0.020
 46G  plan-2  H6   0.020
 46G  plan-3  C8   0.020
 46G  plan-3  C9   0.020
 46G  plan-3  C14  0.020
 46G  plan-3  C13  0.020
 46G  plan-3  C17  0.020
 46G  plan-3  C16  0.020
 46G  plan-3  O1   0.020
 46G  plan-3  C15  0.020
 46G  plan-3  N4   0.020
 46G  plan-3  C12  0.020
 46G  plan-3  C11  0.020
 46G  plan-3  C10  0.020
 46G  plan-3  H10  0.020
 46G  plan-3  H11  0.020
 46G  plan-3  H15  0.020
 46G  plan-3  H16  0.020
 46G  plan-3  H17  0.020

