# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 14:51:47 2020
#   Inital geometry file: a 79 line input string
#   Ligand name: 2-(4-hydroxyphenyl)-3-(trifluoromethyl)imidazo[1,2-a]pyridin-6-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc(cc1)c2nc3ccc(O)cn3c2C(F)(F)F
#
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
 5P1  5P1  2-(4-hydroxyphenyl)-3-(trifluoromethyl)imidazo[1,2-a]pyridin-6-ol  ligand  30  21  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_5P1
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
 5P1  O01  O  OH1   0  -0.627  -5.8929  -0.8294  -0.1085
 5P1  C02  C  CR6   0   0.353  -4.5507  -0.7379  -0.1032
 5P1  C03  C  CR16  0  -0.374  -3.8540   0.1573  -0.9113
 5P1  C04  C  CR16  0  -0.286  -2.4708   0.2059  -0.8607
 5P1  C05  C  CR6   0  -0.000  -1.7518  -0.6288  -0.0090
 5P1  C06  C  CR5   0   0.125  -0.2851  -0.6335   0.0182
 5P1  N07  N  N     0  -0.476   0.3850  -1.7981  -0.0318
 5P1  C08  C  CR56  0   0.525   1.6727  -1.4861  -0.0363
 5P1  C09  C  CR16  0  -0.374   2.8024  -2.3199  -0.0942
 5P1  C10  C  CR16  0  -0.272   4.0461  -1.7661  -0.1072
 5P1  C11  C  CR6   0   0.257   4.1990  -0.3562  -0.0686
 5P1  O12  O  OH1   0  -0.624   5.4082   0.2312  -0.0913
 5P1  C13  C  CR16  0  -0.081   3.1003   0.4499  -0.0116
 5P1  N14  N  N     0  -0.562   1.8588  -0.1240   0.0134
 5P1  C15  C  CR5   0  -0.048   0.6010   0.4337   0.0685
 5P1  C16  C  CT    0   1.090   0.3961   1.8831   0.2551
 5P1  F17  F  F     0  -0.322   0.6707   2.5980  -0.8512
 5P1  F18  F  F     0  -0.293  -0.8581   2.1626   0.6027
 5P1  F19  F  F     0  -0.317   1.1905   2.3798   1.2196
 5P1  C20  C  CR16  0  -0.274  -2.4614  -1.5337   0.7815
 5P1  C21  C  CR16  0  -0.329  -3.8427  -1.5878   0.7458
 5P1  H1   H  HOH1  0   0.476  -6.2722  -0.2045  -0.7369
 5P1  H2   H  HCR6  0   0.274  -4.3886   0.8117  -1.5902
 5P1  H3   H  HCR6  0   0.253  -1.9532   0.8886  -1.5228
 5P1  H4   H  HCR6  0   0.294   2.6586  -3.3902  -0.1290
 5P1  H5   H  HCR6  0   0.299   4.9222  -2.4011  -0.1524
 5P1  H6   H  HOH1  0   0.483   6.1061  -0.4304  -0.1491
 5P1  H7   H  HCR6  0   0.311   3.1797   1.5250   0.0017
 5P1  H8   H  HCR6  0   0.254  -1.9251  -2.2028   1.4423
 5P1  H9   H  HCR6  0   0.266  -4.3787  -2.2901   1.3721

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
 5P1  O12  C11  single    1.344  0.020  1.344
 5P1  C10  C11  aromatic  1.419  0.020  1.419
 5P1  C10  C09  aromatic  1.361  0.020  1.361
 5P1  C11  C13  aromatic  1.364  0.020  1.364
 5P1  C09  C08  aromatic  1.405  0.020  1.405
 5P1  C13  N14  aromatic  1.368  0.020  1.368
 5P1  C08  N14  aromatic  1.376  0.020  1.376
 5P1  C08  N07  aromatic  1.325  0.020  1.325
 5P1  N14  C15  aromatic  1.377  0.020  1.377
 5P1  F19  C16  single    1.345  0.020  1.345
 5P1  N07  C06  aromatic  1.345  0.020  1.345
 5P1  C15  C16  single    1.476  0.020  1.476
 5P1  C15  C06  aromatic  1.388  0.020  1.388
 5P1  C16  F17  single    1.345  0.020  1.345
 5P1  C16  F18  single    1.331  0.020  1.331
 5P1  C06  C05  single    1.467  0.020  1.467
 5P1  C20  C05  aromatic  1.395  0.020  1.395
 5P1  C20  C21  aromatic  1.383  0.020  1.383
 5P1  C05  C04  aromatic  1.393  0.020  1.393
 5P1  C21  C02  aromatic  1.394  0.020  1.394
 5P1  C04  C03  aromatic  1.385  0.020  1.385
 5P1  C02  C03  aromatic  1.393  0.020  1.393
 5P1  C02  O01  single    1.345  0.020  1.345
 5P1  O01  H1   single    0.850  0.020  0.980
 5P1  C03  H2   single    0.930  0.020  1.080
 5P1  C04  H3   single    0.930  0.020  1.080
 5P1  C09  H4   single    0.930  0.020  1.080
 5P1  C10  H5   single    0.930  0.020  1.080
 5P1  O12  H6   single    0.850  0.020  0.980
 5P1  C13  H7   single    0.930  0.020  1.080
 5P1  C20  H8   single    0.930  0.020  1.080
 5P1  C21  H9   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
 5P1  H1   O01  C02  110.55  3.000
 5P1  C21  C02  C03  119.41  3.000
 5P1  C03  C02  O01  122.72  3.000
 5P1  C21  C02  O01  117.87  3.000
 5P1  H2   C03  C04  119.62  3.000
 5P1  H2   C03  C02  120.31  3.000
 5P1  C04  C03  C02  120.06  3.000
 5P1  H3   C04  C05  120.33  3.000
 5P1  H3   C04  C03  118.51  3.000
 5P1  C05  C04  C03  121.13  3.000
 5P1  C20  C05  C06  119.73  3.000
 5P1  C20  C05  C04  118.20  3.000
 5P1  C06  C05  C04  121.97  3.000
 5P1  C15  C06  N07  110.43  3.000
 5P1  C15  C06  C05  129.53  3.000
 5P1  N07  C06  C05  120.02  3.000
 5P1  C08  N07  C06  106.29  3.000
 5P1  N14  C08  C09  118.70  3.000
 5P1  N14  C08  N07  111.38  3.000
 5P1  C09  C08  N07  129.92  3.000
 5P1  H4   C09  C10  121.62  3.000
 5P1  H4   C09  C08  118.82  3.000
 5P1  C10  C09  C08  119.57  3.000
 5P1  H5   C10  C11  119.78  3.000
 5P1  H5   C10  C09  120.06  3.000
 5P1  C11  C10  C09  120.16  3.000
 5P1  C13  C11  O12  117.84  3.000
 5P1  C13  C11  C10  120.11  3.000
 5P1  O12  C11  C10  122.05  3.000
 5P1  H6   O12  C11  110.64  3.000
 5P1  H7   C13  N14  119.01  3.000
 5P1  H7   C13  C11  122.04  3.000
 5P1  N14  C13  C11  118.94  3.000
 5P1  C15  N14  C13  131.29  3.000
 5P1  C15  N14  C08  106.19  3.000
 5P1  C13  N14  C08  122.52  3.000
 5P1  C16  C15  N14  121.98  3.000
 5P1  C16  C15  C06  132.15  3.000
 5P1  N14  C15  C06  105.69  3.000
 5P1  F19  C16  F18  106.96  3.000
 5P1  F18  C16  F17  107.19  3.000
 5P1  F19  C16  F17  105.84  3.000
 5P1  F18  C16  C15  111.72  3.000
 5P1  F17  C16  C15  112.93  3.000
 5P1  F19  C16  C15  111.80  3.000
 5P1  H8   C20  C21  119.10  3.000
 5P1  H8   C20  C05  119.65  3.000
 5P1  C21  C20  C05  121.25  3.000
 5P1  H9   C21  C20  120.32  3.000
 5P1  H9   C21  C02  119.74  3.000
 5P1  C20  C21  C02  119.94  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
 5P1  CONST_01  C05  C20  C21  C02    0.00   0.0  0
 5P1  CONST_02  C05  C04  C03  C02    0.00   0.0  0
 5P1  CONST_03  C06  C05  C04  C03  180.00   0.0  0
 5P1  CONST_04  C20  C05  C04  C03    0.00   0.0  0
 5P1  CONST_05  C20  C21  C02  C03    0.00   0.0  0
 5P1  CONST_08  C21  C20  C05  C04    0.00   0.0  0
 5P1  CONST_09  C21  C02  C03  C04    0.00   0.0  0
 5P1  CONST_10  C08  N07  C06  C05  180.00   0.0  0
 5P1  CONST_11  N14  C15  C06  C05  180.00   0.0  0
 5P1  CONST_12  C09  C08  N07  C06  180.00   0.0  0
 5P1  CONST_13  N14  C08  N07  C06    0.00   0.0  0
 5P1  CONST_14  C13  N14  C15  C06  180.00   0.0  0
 5P1  CONST_15  C08  N14  C15  C06    0.00   0.0  0
 5P1  CONST_16  C21  C20  C05  C06  180.00   0.0  0
 5P1  CONST_17  C10  C09  C08  N07  180.00   0.0  0
 5P1  CONST_18  C13  N14  C08  N07  180.00   0.0  0
 5P1  CONST_19  C15  N14  C08  N07    0.00   0.0  0
 5P1  CONST_20  N14  C15  C06  N07    0.00   0.0  0
 5P1  CONST_22  C11  C10  C09  C08    0.00   0.0  0
 5P1  CONST_23  C11  C13  N14  C08    0.00   0.0  0
 5P1  CONST_24  C15  C06  N07  C08    0.00   0.0  0
 5P1  CONST_25  C13  C11  C10  C09    0.00   0.0  0
 5P1  CONST_26  C13  N14  C08  C09    0.00   0.0  0
 5P1  CONST_27  C15  N14  C08  C09  180.00   0.0  0
 5P1  CONST_28  N14  C13  C11  C10    0.00   0.0  0
 5P1  CONST_29  N14  C08  C09  C10    0.00   0.0  0
 5P1  CONST_30  C15  N14  C13  C11  180.00   0.0  0
 5P1  CONST_32  C20  C21  C02  O01  180.00   0.0  0
 5P1  CONST_33  C04  C03  C02  O01  180.00   0.0  0
 5P1  CONST_34  C16  C15  C06  C05    0.00   0.0  0
 5P1  CONST_35  C16  C15  C06  N07  180.00   0.0  0
 5P1  CONST_36  C16  C15  N14  C08  180.00   0.0  0
 5P1  CONST_37  O12  C11  C10  C09  180.00   0.0  0
 5P1  CONST_38  N14  C13  C11  O12  180.00   0.0  0
 5P1  CONST_39  C16  C15  N14  C13    0.00   0.0  0
 5P1  CONST_40  H8   C20  C21  C02  180.00   0.0  0
 5P1  CONST_41  H3   C04  C03  C02  180.00   0.0  0
 5P1  CONST_42  H9   C21  C02  C03  180.00   0.0  0
 5P1  CONST_43  H2   C03  C04  C05  180.00   0.0  0
 5P1  CONST_44  H4   C09  C08  N07    0.00   0.0  0
 5P1  CONST_45  H5   C10  C09  C08  180.00   0.0  0
 5P1  CONST_46  H7   C13  N14  C08  180.00   0.0  0
 5P1  Var_01    F19  C16  C15  C06  129.50  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
 5P1  plan-1  O01  0.020
 5P1  plan-1  C02  0.020
 5P1  plan-1  C03  0.020
 5P1  plan-1  C04  0.020
 5P1  plan-1  C05  0.020
 5P1  plan-1  C06  0.020
 5P1  plan-1  C20  0.020
 5P1  plan-1  C21  0.020
 5P1  plan-1  H2   0.020
 5P1  plan-1  H3   0.020
 5P1  plan-1  H8   0.020
 5P1  plan-1  H9   0.020
 5P1  plan-2  C05  0.020
 5P1  plan-2  C06  0.020
 5P1  plan-2  N07  0.020
 5P1  plan-2  C08  0.020
 5P1  plan-2  C09  0.020
 5P1  plan-2  C10  0.020
 5P1  plan-2  C11  0.020
 5P1  plan-2  O12  0.020
 5P1  plan-2  C13  0.020
 5P1  plan-2  N14  0.020
 5P1  plan-2  C15  0.020
 5P1  plan-2  C16  0.020
 5P1  plan-2  H4   0.020
 5P1  plan-2  H5   0.020
 5P1  plan-2  H7   0.020

