# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 31 12:42:04 2020
#   Inital geometry file: a 106 line input string
#   Ligand name: 4-[4-(4-fluorophenyl)-5-(pyridin-4-yl)-1H-imidazol-2-yl]phenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc(cc1)c2[nH]c(c3ccncc3)c(n2)c4ccc(F)cc4
#
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
 2RE  2RE  4-[4-(4-fluorophenyl)-5-(pyridin-4-yl)-1H-imidazol-2-yl]phenol  ligand  39  25  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_2RE
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
 2RE  F01  F  F     0  -0.314  -5.0531  -3.6483   0.3885
 2RE  C02  C  CR6   0   0.516  -3.9648  -2.8670   0.3010
 2RE  C03  C  CR16  0  -0.399  -2.8826  -3.3053  -0.4376
 2RE  C04  C  CR16  0  -0.283  -1.7641  -2.4910  -0.5236
 2RE  C05  C  CR6   0  -0.002  -1.7244  -1.2506   0.1145
 2RE  C06  C  CR5   0   0.111  -0.5222  -0.4192   0.0166
 2RE  C07  C  CR5   0   0.329  -0.4068   0.9549  -0.0557
 2RE  C08  C  CR6   0   0.100  -1.3739   2.0374  -0.1599
 2RE  C09  C  CR16  0  -0.383  -2.5533   1.8960  -0.8919
 2RE  C10  C  CR16  0  -0.057  -3.4282   2.9651  -0.9697
 2RE  N11  N  N     0  -0.409  -3.2115   4.1430  -0.3921
 2RE  C12  C  CR16  0  -0.058  -2.0841   4.2814   0.2948
 2RE  C13  C  CR16  0  -0.380  -1.1438   3.2744   0.4424
 2RE  N14  N  NR15  0  -0.690   0.9427   1.1895  -0.0530
 2RE  C15  C  CR5   0   0.475   1.5822   0.0014  -0.0127
 2RE  C16  C  CR6   0   0.000   3.0310  -0.1514  -0.0297
 2RE  C17  C  CR16  0  -0.279   3.5869  -1.4024  -0.3082
 2RE  C18  C  CR16  0  -0.321   4.9548  -1.5870  -0.3337
 2RE  C19  C  CR6   0   0.354   5.8096  -0.5143  -0.0779
 2RE  O20  O  OH1   0  -0.624   7.1331  -0.7438  -0.1160
 2RE  C21  C  CR16  0  -0.368   5.2685   0.7376   0.2055
 2RE  C22  C  CR16  0  -0.291   3.8951   0.9110   0.2303
 2RE  N23  N  N     0  -0.459   0.7155  -0.9852   0.0358
 2RE  C24  C  CR16  0  -0.297  -2.8302  -0.8526   0.8664
 2RE  C25  C  CR16  0  -0.395  -3.9581  -1.6525   0.9599
 2RE  H1   H  HCR6  0   0.280  -2.9110  -4.2628  -0.9407
 2RE  H2   H  HCR6  0   0.261  -0.9124  -2.8234  -1.1023
 2RE  H3   H  HCR6  0   0.273  -2.7850   0.9753  -1.4096
 2RE  H4   H  HCR6  0   0.267  -4.3466   2.8653  -1.5373
 2RE  H5   H  HCR6  0   0.267  -1.9147   5.2446   0.7630
 2RE  H6   H  HCR6  0   0.270  -0.2579   3.4578   1.0364
 2RE  H7   H  HNR5  0   0.425   1.3715   2.0936  -0.1812
 2RE  H8   H  HCR6  0   0.257   2.9345  -2.2411  -0.5127
 2RE  H9   H  HCR6  0   0.269   5.3681  -2.5626  -0.5561
 2RE  H10  H  HOH1  0   0.477   7.6231   0.0606   0.0882
 2RE  H11  H  HCR6  0   0.278   5.9169   1.5805   0.4150
 2RE  H12  H  HCR6  0   0.253   3.5126   1.8942   0.4747
 2RE  H14  H  HCR6  0   0.266  -2.8116   0.0864   1.4042
 2RE  H15  H  HCR6  0   0.281  -4.8112  -1.3408   1.5483

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
 2RE  F01  C02  single    1.343  0.020  1.343
 2RE  C02  C25  aromatic  1.382  0.020  1.382
 2RE  C02  C03  aromatic  1.381  0.020  1.381
 2RE  C10  N11  aromatic  1.330  0.020  1.330
 2RE  C10  C09  aromatic  1.384  0.020  1.384
 2RE  C25  C24  aromatic  1.386  0.020  1.386
 2RE  N11  C12  aromatic  1.327  0.020  1.327
 2RE  C03  C04  aromatic  1.386  0.020  1.386
 2RE  C09  C08  aromatic  1.395  0.020  1.395
 2RE  C24  C05  aromatic  1.395  0.020  1.395
 2RE  C04  C05  aromatic  1.395  0.020  1.395
 2RE  C12  C13  aromatic  1.386  0.020  1.386
 2RE  C05  C06  single    1.465  0.020  1.465
 2RE  C08  C13  aromatic  1.395  0.020  1.395
 2RE  C08  C07  single    1.455  0.020  1.455
 2RE  C06  C07  aromatic  1.381  0.020  1.381
 2RE  C06  N23  aromatic  1.361  0.020  1.361
 2RE  C07  N14  aromatic  1.370  0.020  1.370
 2RE  N23  C15  aromatic  1.314  0.020  1.314
 2RE  N14  C15  aromatic  1.350  0.020  1.350
 2RE  C15  C16  single    1.457  0.020  1.457
 2RE  C16  C17  aromatic  1.397  0.020  1.397
 2RE  C16  C22  aromatic  1.394  0.020  1.394
 2RE  C17  C18  aromatic  1.381  0.020  1.381
 2RE  C22  C21  aromatic  1.384  0.020  1.384
 2RE  C18  C19  aromatic  1.395  0.020  1.395
 2RE  C21  C19  aromatic  1.393  0.020  1.393
 2RE  C19  O20  single    1.344  0.020  1.344
 2RE  C03  H1   single    0.930  0.020  1.080
 2RE  C04  H2   single    0.930  0.020  1.080
 2RE  C09  H3   single    0.930  0.020  1.080
 2RE  C10  H4   single    0.930  0.020  1.080
 2RE  C12  H5   single    0.930  0.020  1.080
 2RE  C13  H6   single    0.930  0.020  1.080
 2RE  N14  H7   single    0.860  0.020  1.020
 2RE  C17  H8   single    0.930  0.020  1.080
 2RE  C18  H9   single    0.930  0.020  1.080
 2RE  O20  H10  single    0.850  0.020  0.980
 2RE  C21  H11  single    0.930  0.020  1.080
 2RE  C22  H12  single    0.930  0.020  1.080
 2RE  C24  H14  single    0.930  0.020  1.080
 2RE  C25  H15  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
 2RE  C25  C02  C03  122.00  3.000
 2RE  C03  C02  F01  119.03  3.000
 2RE  C25  C02  F01  118.97  3.000
 2RE  H1   C03  C04  120.81  3.000
 2RE  H1   C03  C02  120.58  3.000
 2RE  C04  C03  C02  118.61  3.000
 2RE  H2   C04  C05  119.68  3.000
 2RE  H2   C04  C03  119.20  3.000
 2RE  C05  C04  C03  121.11  3.000
 2RE  C24  C05  C06  121.63  3.000
 2RE  C06  C05  C04  119.82  3.000
 2RE  C24  C05  C04  118.52  3.000
 2RE  N23  C06  C07  109.79  3.000
 2RE  N23  C06  C05  120.61  3.000
 2RE  C07  C06  C05  129.56  3.000
 2RE  N14  C07  C08  121.84  3.000
 2RE  N14  C07  C06  104.64  3.000
 2RE  C08  C07  C06  133.50  3.000
 2RE  C13  C08  C09  117.12  3.000
 2RE  C13  C08  C07  121.27  3.000
 2RE  C09  C08  C07  121.60  3.000
 2RE  H3   C09  C10  119.70  3.000
 2RE  H3   C09  C08  121.23  3.000
 2RE  C10  C09  C08  119.06  3.000
 2RE  H4   C10  N11  116.55  3.000
 2RE  H4   C10  C09  119.59  3.000
 2RE  N11  C10  C09  123.85  3.000
 2RE  C12  N11  C10  117.10  3.000
 2RE  H5   C12  C13  119.58  3.000
 2RE  H5   C12  N11  116.66  3.000
 2RE  C13  C12  N11  123.76  3.000
 2RE  H6   C13  C12  119.39  3.000
 2RE  H6   C13  C08  121.48  3.000
 2RE  C12  C13  C08  119.11  3.000
 2RE  H7   N14  C15  126.25  3.000
 2RE  H7   N14  C07  124.89  3.000
 2RE  C15  N14  C07  108.43  3.000
 2RE  N23  C15  C16  125.28  3.000
 2RE  C16  C15  N14  124.27  3.000
 2RE  N23  C15  N14  110.45  3.000
 2RE  C22  C16  C17  118.23  3.000
 2RE  C22  C16  C15  122.30  3.000
 2RE  C17  C16  C15  119.47  3.000
 2RE  H8   C17  C18  119.36  3.000
 2RE  H8   C17  C16  119.47  3.000
 2RE  C18  C17  C16  121.18  3.000
 2RE  H9   C18  C19  119.77  3.000
 2RE  H9   C18  C17  120.17  3.000
 2RE  C19  C18  C17  120.06  3.000
 2RE  C21  C19  O20  122.81  3.000
 2RE  O20  C19  C18  117.83  3.000
 2RE  C21  C19  C18  119.36  3.000
 2RE  H10  O20  C19  110.62  3.000
 2RE  H11  C21  C22  119.51  3.000
 2RE  H11  C21  C19  120.39  3.000
 2RE  C22  C21  C19  120.10  3.000
 2RE  H12  C22  C21  117.92  3.000
 2RE  H12  C22  C16  121.00  3.000
 2RE  C21  C22  C16  121.08  3.000
 2RE  C15  N23  C06  106.68  3.000
 2RE  H14  C24  C25  118.76  3.000
 2RE  H14  C24  C05  120.12  3.000
 2RE  C25  C24  C05  121.11  3.000
 2RE  H15  C25  C24  120.80  3.000
 2RE  H15  C25  C02  120.57  3.000
 2RE  C24  C25  C02  118.62  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
 2RE  CONST_01  C05  C24  C25  C02    0.00  0.0  0
 2RE  CONST_02  C05  C04  C03  C02    0.00  0.0  0
 2RE  CONST_03  C24  C25  C02  C03    0.00  0.0  0
 2RE  CONST_04  C24  C05  C04  C03    0.00  0.0  0
 2RE  CONST_05  C06  C05  C04  C03  180.00  0.0  0
 2RE  CONST_06  C25  C02  C03  C04    0.00  0.0  0
 2RE  CONST_07  C25  C24  C05  C04    0.00  0.0  0
 2RE  CONST_10  C08  C07  C06  C05    0.00  0.0  0
 2RE  CONST_11  N14  C07  C06  C05  180.00  0.0  0
 2RE  CONST_12  C15  N23  C06  C05  180.00  0.0  0
 2RE  CONST_13  C25  C24  C05  C06  180.00  0.0  0
 2RE  CONST_16  C15  N14  C07  C06    0.00  0.0  0
 2RE  CONST_17  N14  C15  N23  C06    0.00  0.0  0
 2RE  CONST_18  C16  C15  N23  C06  180.00  0.0  0
 2RE  CONST_19  C10  C09  C08  C07  180.00  0.0  0
 2RE  CONST_20  C12  C13  C08  C07  180.00  0.0  0
 2RE  CONST_22  C15  N23  C06  C07    0.00  0.0  0
 2RE  CONST_23  N23  C15  N14  C07    0.00  0.0  0
 2RE  CONST_24  C16  C15  N14  C07  180.00  0.0  0
 2RE  CONST_25  N11  C10  C09  C08    0.00  0.0  0
 2RE  CONST_26  N11  C12  C13  C08    0.00  0.0  0
 2RE  CONST_27  N23  C06  C07  C08  180.00  0.0  0
 2RE  CONST_28  C15  N14  C07  C08  180.00  0.0  0
 2RE  CONST_29  C12  N11  C10  C09    0.00  0.0  0
 2RE  CONST_30  C12  C13  C08  C09    0.00  0.0  0
 2RE  CONST_32  C13  C12  N11  C10    0.00  0.0  0
 2RE  CONST_33  C13  C08  C09  C10    0.00  0.0  0
 2RE  CONST_35  N23  C06  C07  N14    0.00  0.0  0
 2RE  CONST_38  C18  C17  C16  C15  180.00  0.0  0
 2RE  CONST_39  C21  C22  C16  C15  180.00  0.0  0
 2RE  CONST_40  C19  C18  C17  C16    0.00  0.0  0
 2RE  CONST_41  C19  C21  C22  C16    0.00  0.0  0
 2RE  CONST_42  N23  C15  C16  C17    0.00  0.0  0
 2RE  CONST_43  C21  C22  C16  C17    0.00  0.0  0
 2RE  CONST_44  C21  C19  C18  C17    0.00  0.0  0
 2RE  CONST_45  C22  C16  C17  C18    0.00  0.0  0
 2RE  CONST_46  C22  C21  C19  C18    0.00  0.0  0
 2RE  CONST_49  C24  C25  C02  F01  180.00  0.0  0
 2RE  CONST_50  C04  C03  C02  F01  180.00  0.0  0
 2RE  CONST_51  O20  C19  C18  C17  180.00  0.0  0
 2RE  CONST_52  C22  C21  C19  O20  180.00  0.0  0
 2RE  CONST_53  H14  C24  C25  C02  180.00  0.0  0
 2RE  CONST_54  H2   C04  C03  C02  180.00  0.0  0
 2RE  CONST_55  H15  C25  C02  C03  180.00  0.0  0
 2RE  CONST_56  H1   C03  C04  C05  180.00  0.0  0
 2RE  CONST_57  H7   N14  C07  C06  180.00  0.0  0
 2RE  CONST_58  H3   C09  C08  C07    0.00  0.0  0
 2RE  CONST_59  H6   C13  C08  C07    0.00  0.0  0
 2RE  CONST_60  H4   C10  C09  C08  180.00  0.0  0
 2RE  CONST_61  H5   C12  C13  C08  180.00  0.0  0
 2RE  CONST_62  H8   C17  C16  C15    0.00  0.0  0
 2RE  CONST_63  H12  C22  C16  C15    0.00  0.0  0
 2RE  CONST_64  H9   C18  C17  C16  180.00  0.0  0
 2RE  CONST_65  H11  C21  C22  C16  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
 2RE  plan-1  C05  0.020
 2RE  plan-1  C06  0.020
 2RE  plan-1  C07  0.020
 2RE  plan-1  C08  0.020
 2RE  plan-1  N14  0.020
 2RE  plan-1  C15  0.020
 2RE  plan-1  C16  0.020
 2RE  plan-1  N23  0.020
 2RE  plan-1  H7   0.020
 2RE  plan-2  F01  0.020
 2RE  plan-2  C02  0.020
 2RE  plan-2  C03  0.020
 2RE  plan-2  C04  0.020
 2RE  plan-2  C05  0.020
 2RE  plan-2  C06  0.020
 2RE  plan-2  C24  0.020
 2RE  plan-2  C25  0.020
 2RE  plan-2  H1   0.020
 2RE  plan-2  H2   0.020
 2RE  plan-2  H14  0.020
 2RE  plan-2  H15  0.020
 2RE  plan-3  C07  0.020
 2RE  plan-3  C08  0.020
 2RE  plan-3  C09  0.020
 2RE  plan-3  C10  0.020
 2RE  plan-3  N11  0.020
 2RE  plan-3  C12  0.020
 2RE  plan-3  C13  0.020
 2RE  plan-3  H3   0.020
 2RE  plan-3  H4   0.020
 2RE  plan-3  H5   0.020
 2RE  plan-3  H6   0.020
 2RE  plan-4  C15  0.020
 2RE  plan-4  C16  0.020
 2RE  plan-4  C17  0.020
 2RE  plan-4  C18  0.020
 2RE  plan-4  C19  0.020
 2RE  plan-4  O20  0.020
 2RE  plan-4  C21  0.020
 2RE  plan-4  C22  0.020
 2RE  plan-4  H8   0.020
 2RE  plan-4  H9   0.020
 2RE  plan-4  H11  0.020
 2RE  plan-4  H12  0.020

