# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 10:31:29 2020
#   Inital geometry file: a 94 line input string
#   Ligand name: 2-(3-fluoranylphenoxy)-~{N}-(4-pyridin-2-yl-1,3-thiazol-2-yl)ethanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1cccc(OCC(=O)Nc2scc(n2)c3ccccn3)c1
#
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
 YP6  YP6  2-(3-fluoranylphenoxy)-~{N}-(4-pyridin-2-yl-1,3-thiazol-2-yl)ethanamide  ligand  35  23  .  2021-08-25  2021-08-25  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_YP6
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
 YP6  C10  C  C     0   0.534   0.9450  -0.6614   0.0049
 YP6  C15  C  CR6   0   0.180  -4.9422   0.3427   0.0024
 YP6  C17  C  CR16  0  -0.154  -6.2650   2.3328  -0.0092
 YP6  C21  C  CR15  0  -0.551  -3.4787  -1.6980   0.0114
 YP6  C01  C  CR16  0  -0.228   6.8862  -0.8409   0.0343
 YP6  C02  C  CR16  0  -0.352   5.5642  -1.2439   0.0436
 YP6  C03  C  CR6   0   0.403   4.5488  -0.2860   0.0119
 YP6  C04  C  CR16  0  -0.536   4.8667   1.0681  -0.0284
 YP6  C05  C  CR6   0   0.554   6.2053   1.4238  -0.0366
 YP6  C06  C  CR16  0  -0.439   7.2322   0.5063  -0.0065
 YP6  F07  F  F     0  -0.315   6.5024   2.7320  -0.0767
 YP6  O08  O  O2    0  -0.461   3.2878  -0.7616   0.0231
 YP6  C09  C  CH2   0  -0.309   2.2249   0.1457  -0.0051
 YP6  N11  N  NH1   0  -0.700  -0.1780   0.1041   0.0052
 YP6  C12  C  CR5   0   0.300  -1.4568  -0.3973   0.0070
 YP6  N13  N  N     0  -0.450  -2.4878   0.3788   0.0039
 YP6  C14  C  CR5   0   0.337  -3.6477  -0.3490   0.0061
 YP6  C16  C  CR16  0  -0.313  -5.0153   1.7339  -0.0061
 YP6  C18  C  CR16  0  -0.321  -7.3959   1.5317  -0.0043
 YP6  C19  C  CR16  0  -0.078  -7.2177   0.1545   0.0036
 YP6  N20  N  N     0  -0.430  -6.0291  -0.4282   0.0073
 YP6  S22  S  S2    0   0.253  -1.8076  -2.0930   0.0131
 YP6  O23  O  O     0  -0.431   0.9033  -1.8718   0.0098
 YP6  H1   H  HCR6  0   0.274  -6.3518   3.4113  -0.0156
 YP6  H2   H  HCR5  0   0.303  -4.2362  -2.4646   0.0132
 YP6  H4   H  HCR6  0   0.271   5.3080  -2.2948   0.0754
 YP6  H5   H  HCR6  0   0.304   4.1168   1.8467  -0.0530
 YP6  H6   H  HCR6  0   0.278   8.2653   0.8255  -0.0143
 YP6  H7   H  HCH2  0   0.282   2.2405   0.7727  -0.9056
 YP6  H8   H  HCH2  0   0.281   2.2314   0.8163   0.8632
 YP6  H9   H  HNH1  0   0.436  -0.1062   1.1132   0.0023
 YP6  H10  H  HCR6  0   0.270  -4.1142   2.3304  -0.0101
 YP6  H11  H  HCR6  0   0.272  -8.3908   1.9549  -0.0066
 YP6  H12  H  HCR6  0   0.263  -8.0771  -0.5067   0.0066
 YP6  H3   H  HCR6  0   0.273   7.6676  -1.5882   0.0590

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
 YP6  C16  C17  aromatic  1.386  0.020  1.386
 YP6  C16  C15  aromatic  1.393  0.020  1.393
 YP6  C17  C18  aromatic  1.386  0.020  1.386
 YP6  C21  S22  aromatic  1.717  0.020  1.717
 YP6  C21  C14  aromatic  1.360  0.020  1.360
 YP6  S22  C12  aromatic  1.732  0.020  1.732
 YP6  C14  C15  single    1.468  0.020  1.468
 YP6  C14  N13  aromatic  1.369  0.020  1.369
 YP6  C15  N20  aromatic  1.333  0.020  1.333
 YP6  C18  C19  aromatic  1.389  0.020  1.389
 YP6  C12  N13  aromatic  1.290  0.020  1.290
 YP6  C12  N11  single    1.374  0.020  1.374
 YP6  C02  C01  aromatic  1.382  0.020  1.382
 YP6  C02  C03  aromatic  1.396  0.020  1.396
 YP6  N20  C19  aromatic  1.324  0.020  1.324
 YP6  C09  O08  single    1.398  0.020  1.398
 YP6  C09  C10  single    1.513  0.020  1.513
 YP6  O08  C03  single    1.348  0.020  1.348
 YP6  C01  C06  aromatic  1.392  0.020  1.392
 YP6  C03  C04  aromatic  1.391  0.020  1.391
 YP6  N11  C10  single    1.359  0.020  1.359
 YP6  C10  O23  double    1.211  0.020  1.211
 YP6  C06  C05  aromatic  1.377  0.020  1.377
 YP6  C04  C05  aromatic  1.385  0.020  1.385
 YP6  C05  F07  single    1.342  0.020  1.342
 YP6  C17  H1   single    0.930  0.020  1.080
 YP6  C21  H2   single    0.930  0.020  1.080
 YP6  C01  H3   single    0.930  0.020  1.080
 YP6  C02  H4   single    0.930  0.020  1.080
 YP6  C04  H5   single    0.930  0.020  1.080
 YP6  C06  H6   single    0.930  0.020  1.080
 YP6  C09  H7   single    0.970  0.020  1.090
 YP6  C09  H8   single    0.970  0.020  1.090
 YP6  N11  H9   single    0.860  0.020  1.020
 YP6  C16  H10  single    0.930  0.020  1.080
 YP6  C18  H11  single    0.930  0.020  1.080
 YP6  C19  H12  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
 YP6  O23  C10  N11  122.31  3.000
 YP6  O23  C10  C09  124.21  3.000
 YP6  N11  C10  C09  113.48  3.000
 YP6  N20  C15  C16  122.34  3.000
 YP6  N20  C15  C14  116.54  3.000
 YP6  C16  C15  C14  121.13  3.000
 YP6  H1   C17  C18  120.71  3.000
 YP6  H1   C17  C16  120.21  3.000
 YP6  C18  C17  C16  119.08  3.000
 YP6  H2   C21  S22  121.35  3.000
 YP6  H2   C21  C14  128.21  3.000
 YP6  S22  C21  C14  110.44  3.000
 YP6  H3   C01  C06  119.35  3.000
 YP6  H3   C01  C02  119.30  3.000
 YP6  C06  C01  C02  121.35  3.000
 YP6  H4   C02  C03  119.66  3.000
 YP6  H4   C02  C01  120.65  3.000
 YP6  C03  C02  C01  119.69  3.000
 YP6  O08  C03  C04  123.87  3.000
 YP6  C04  C03  C02  120.15  3.000
 YP6  O08  C03  C02  115.98  3.000
 YP6  H5   C04  C05  119.02  3.000
 YP6  H5   C04  C03  122.89  3.000
 YP6  C05  C04  C03  118.09  3.000
 YP6  F07  C05  C06  119.00  3.000
 YP6  F07  C05  C04  117.68  3.000
 YP6  C06  C05  C04  123.32  3.000
 YP6  H6   C06  C05  121.04  3.000
 YP6  H6   C06  C01  121.57  3.000
 YP6  C05  C06  C01  117.40  3.000
 YP6  C09  O08  C03  118.83  3.000
 YP6  H8   C09  H7   107.47  3.000
 YP6  H8   C09  O08  112.10  3.000
 YP6  H7   C09  O08  112.13  3.000
 YP6  H8   C09  C10  109.01  3.000
 YP6  H7   C09  C10  108.80  3.000
 YP6  O08  C09  C10  107.26  3.000
 YP6  H9   N11  C12  115.48  3.000
 YP6  H9   N11  C10  120.21  3.000
 YP6  C12  N11  C10  124.31  3.000
 YP6  S22  C12  N13  115.28  3.000
 YP6  N13  C12  N11  121.62  3.000
 YP6  S22  C12  N11  123.10  3.000
 YP6  C14  N13  C12  110.92  3.000
 YP6  N13  C14  C21  114.97  3.000
 YP6  N13  C14  C15  119.78  3.000
 YP6  C21  C14  C15  125.25  3.000
 YP6  H10  C16  C17  120.89  3.000
 YP6  H10  C16  C15  120.50  3.000
 YP6  C17  C16  C15  118.61  3.000
 YP6  H11  C18  C19  120.42  3.000
 YP6  H11  C18  C17  121.64  3.000
 YP6  C19  C18  C17  117.93  3.000
 YP6  H12  C19  N20  116.31  3.000
 YP6  H12  C19  C18  120.20  3.000
 YP6  N20  C19  C18  123.49  3.000
 YP6  C19  N20  C15  118.54  3.000
 YP6  C12  S22  C21   88.39  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
 YP6  CONST_01  C18  C17  C16  C15    0.00   0.0  0
 YP6  CONST_02  S22  C21  C14  C15  180.00   0.0  0
 YP6  CONST_03  C12  N13  C14  C15  180.00   0.0  0
 YP6  CONST_04  C18  C19  N20  C15    0.00   0.0  0
 YP6  CONST_05  C14  C15  C16  C17  180.00   0.0  0
 YP6  CONST_06  N20  C15  C16  C17    0.00   0.0  0
 YP6  CONST_07  N20  C19  C18  C17    0.00   0.0  0
 YP6  CONST_08  N13  C12  S22  C21    0.00   0.0  0
 YP6  CONST_09  C16  C15  C14  C21  180.00   0.0  0
 YP6  CONST_10  N20  C15  C14  C21    0.00   0.0  0
 YP6  CONST_11  C12  N13  C14  C21    0.00   0.0  0
 YP6  CONST_12  C04  C03  C02  C01    0.00   0.0  0
 YP6  CONST_13  C04  C05  C06  C01    0.00   0.0  0
 YP6  CONST_14  C05  C06  C01  C02    0.00   0.0  0
 YP6  CONST_15  C05  C04  C03  C02    0.00   0.0  0
 YP6  CONST_16  C06  C01  C02  C03    0.00   0.0  0
 YP6  CONST_17  C06  C05  C04  C03    0.00   0.0  0
 YP6  CONST_18  C14  C21  S22  C12    0.00   0.0  0
 YP6  CONST_19  S22  C21  C14  N13    0.00   0.0  0
 YP6  CONST_20  C16  C15  C14  N13    0.00   0.0  0
 YP6  CONST_21  N20  C15  C14  N13  180.00   0.0  0
 YP6  CONST_22  C19  N20  C15  C14  180.00   0.0  0
 YP6  CONST_23  S22  C12  N13  C14    0.00   0.0  0
 YP6  CONST_24  C19  C18  C17  C16    0.00   0.0  0
 YP6  CONST_25  C19  N20  C15  C16    0.00   0.0  0
 YP6  CONST_26  N11  C12  S22  C21  180.00   0.0  0
 YP6  CONST_27  O08  C03  C02  C01  180.00   0.0  0
 YP6  CONST_28  F07  C05  C06  C01  180.00   0.0  0
 YP6  CONST_29  F07  C05  C04  C03  180.00   0.0  0
 YP6  CONST_30  O08  C03  C04  C05  180.00   0.0  0
 YP6  CONST_31  C14  N13  C12  N11  180.00   0.0  0
 YP6  CONST_32  H1   C17  C16  C15  180.00   0.0  0
 YP6  CONST_33  H2   C21  C14  C15    0.00   0.0  0
 YP6  CONST_34  H12  C19  N20  C15  180.00   0.0  0
 YP6  CONST_35  H6   C06  C01  C02  180.00   0.0  0
 YP6  CONST_36  H5   C04  C03  C02  180.00   0.0  0
 YP6  CONST_37  H3   C01  C02  C03  180.00   0.0  0
 YP6  CONST_38  H4   C02  C03  C04  180.00   0.0  0
 YP6  CONST_39  H10  C16  C15  C14    0.00   0.0  0
 YP6  CONST_40  H11  C18  C17  C16  180.00   0.0  0
 YP6  CONST_41  S22  C12  N11  C10    0.00   0.0  0
 YP6  CONST_42  N13  C12  N11  C10  180.00   0.0  0
 YP6  CONST_43  H9   N11  C12  N13    0.00   0.0  0
 YP6  CONST_44  C12  N11  C10  C09  180.00   0.0  0
 YP6  CONST_45  O23  C10  N11  C12    0.00   0.0  0
 YP6  Var_01    H7   C09  O08  C03   60.19  30.0  1
 YP6  Var_02    N11  C10  C09  O08  178.82  30.0  3

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
 YP6  plan-1  C15  0.020
 YP6  plan-1  C21  0.020
 YP6  plan-1  N11  0.020
 YP6  plan-1  C12  0.020
 YP6  plan-1  N13  0.020
 YP6  plan-1  C14  0.020
 YP6  plan-1  S22  0.020
 YP6  plan-1  H2   0.020
 YP6  plan-2  C01  0.020
 YP6  plan-2  C02  0.020
 YP6  plan-2  C03  0.020
 YP6  plan-2  C04  0.020
 YP6  plan-2  C05  0.020
 YP6  plan-2  C06  0.020
 YP6  plan-2  F07  0.020
 YP6  plan-2  O08  0.020
 YP6  plan-2  H4   0.020
 YP6  plan-2  H5   0.020
 YP6  plan-2  H6   0.020
 YP6  plan-2  H3   0.020
 YP6  plan-3  C15  0.020
 YP6  plan-3  C17  0.020
 YP6  plan-3  C14  0.020
 YP6  plan-3  C16  0.020
 YP6  plan-3  C18  0.020
 YP6  plan-3  C19  0.020
 YP6  plan-3  N20  0.020
 YP6  plan-3  H1   0.020
 YP6  plan-3  H10  0.020
 YP6  plan-3  H11  0.020
 YP6  plan-3  H12  0.020
 YP6  plan-4  C10  0.020
 YP6  plan-4  C09  0.020
 YP6  plan-4  N11  0.020
 YP6  plan-4  C12  0.020
 YP6  plan-4  O23  0.020
 YP6  plan-4  H9   0.020

