# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 29 10:26:56 2022
#   Inital geometry file: a 87 line input string
#   Ligand name: 3-[3,5-bis(fluoranyl)-2-[(2-fluoranylpyridin-3-yl)methoxy]phenyl]propanal
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1cc(F)c(OCc2cccnc2F)c(CCC=O)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
 7UQ  7UQ  "3-[3,5-bis(fluoranyl)-2-[(2-fluoranylpyridin-3-yl)methoxy]phenyl]propanal"
  ligand  33  21  .  2022-09-16  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_7UQ
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
 7UQ  O3   O  O2    0  -0.487  32.4716  54.1057  -14.5923
 7UQ  N4   N  N     0  -0.420  29.7980  56.7125  -16.7308
 7UQ  C12  C  CH2   0  -0.525  31.1379  51.5688  -14.7014
 7UQ  C13  C  CH2   0  -0.536  30.0854  51.7874  -13.5992
 7UQ  C14  C  C1    0   0.181  30.0819  53.1793  -13.0393
 7UQ  C15  C  CR6   0   0.054  32.5566  51.7377  -14.2323
 7UQ  C16  C  CR6   0   0.154  33.1555  52.9958  -14.2026
 7UQ  C17  C  CH2   0  -0.231  32.7380  54.5160  -15.9381
 7UQ  C18  C  CR6   0  -0.184  31.9302  55.7418  -16.2138
 7UQ  C19  C  CR6   0   0.588  30.5687  55.6935  -16.4939
 7UQ  C20  C  CR16  0  -0.050  30.3531  57.9240  -16.7032
 7UQ  C21  C  CR16  0  -0.328  31.6938  58.1256  -16.4365
 7UQ  C22  C  CR16  0  -0.160  32.4858  57.0117  -16.1860
 7UQ  C23  C  CR6   0   0.527  34.4579  53.1137  -13.7309
 7UQ  C24  C  CR16  0  -0.581  35.1926  52.0290  -13.3009
 7UQ  C25  C  CR6   0   0.557  34.5748  50.7939  -13.3505
 7UQ  C26  C  CR16  0  -0.484  33.2796  50.6305  -13.7947
 7UQ  F    F  F     0  -0.294  29.9717  54.4986  -16.5417
 7UQ  F1   F  F     0  -0.302  35.0123  54.3295  -13.6937
 7UQ  F2   F  F     0  -0.310  35.2674  49.7176  -12.9550
 7UQ  O2   O  O     0  -0.375  29.2024  53.9841  -13.2221
 7UQ  H1   H  HCH2  0   0.271  30.9213  52.2292  -15.5399
 7UQ  H2   H  HCH2  0   0.276  31.0122  50.5511  -15.0712
 7UQ  H3   H  HCH2  0   0.263  29.0987  51.5595  -14.0047
 7UQ  H4   H  HCH2  0   0.264  30.2862  51.0943  -12.7767
 7UQ  H5   H  H     0   0.187  30.9468  53.4293  -12.4002
 7UQ  H6   H  HCH2  0   0.253  32.4890  53.7099  -16.6344
 7UQ  H7   H  HCH2  0   0.259  33.7989  54.7448  -16.0667
 7UQ  H8   H  HCR6  0   0.280  29.6945  58.7596  -16.9055
 7UQ  H9   H  HCR6  0   0.280  32.1086  59.1232  -16.4255
 7UQ  H10  H  HCR6  0   0.286  33.5419  57.1264  -15.9754
 7UQ  H11  H  HCR6  0   0.305  36.2069  52.1452  -12.9420
 7UQ  H12  H  HCR6  0   0.282  32.8312  49.6449  -13.8132

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
 7UQ  N4   C20  aromatic  1.333  0.020  1.333
 7UQ  N4   C19  aromatic  1.299  0.020  1.299
 7UQ  C20  C21  aromatic  1.382  0.020  1.382
 7UQ  F    C19  single    1.337  0.020  1.337
 7UQ  C19  C18  aromatic  1.391  0.020  1.391
 7UQ  C21  C22  aromatic  1.390  0.020  1.390
 7UQ  C18  C22  aromatic  1.386  0.020  1.386
 7UQ  C18  C17  single    1.494  0.020  1.494
 7UQ  C17  O3   single    1.432  0.020  1.432
 7UQ  C12  C15  single    1.504  0.020  1.504
 7UQ  C12  C13  single    1.540  0.020  1.540
 7UQ  O3   C16  single    1.361  0.020  1.361
 7UQ  C15  C16  aromatic  1.394  0.020  1.394
 7UQ  C15  C26  aromatic  1.393  0.020  1.393
 7UQ  C16  C23  aromatic  1.390  0.020  1.390
 7UQ  F1   C23  single    1.337  0.020  1.337
 7UQ  C23  C24  aromatic  1.379  0.020  1.379
 7UQ  C26  C25  aromatic  1.379  0.020  1.379
 7UQ  C13  C14  single    1.500  0.020  1.500
 7UQ  C24  C25  aromatic  1.382  0.020  1.382
 7UQ  C25  F2   single    1.340  0.020  1.340
 7UQ  C14  O2   double    1.206  0.020  1.206
 7UQ  C12  H1   single    0.970  0.020  1.090
 7UQ  C12  H2   single    0.970  0.020  1.090
 7UQ  C13  H3   single    0.970  0.020  1.090
 7UQ  C13  H4   single    0.970  0.020  1.090
 7UQ  C14  H5   single    0.930  0.020  1.080
 7UQ  C17  H6   single    0.970  0.020  1.090
 7UQ  C17  H7   single    0.970  0.020  1.090
 7UQ  C20  H8   single    0.930  0.020  1.080
 7UQ  C21  H9   single    0.930  0.020  1.080
 7UQ  C22  H10  single    0.930  0.020  1.080
 7UQ  C24  H11  single    0.930  0.020  1.080
 7UQ  C26  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
 7UQ  C17  O3   C16  114.17  3.000
 7UQ  C20  N4   C19  117.51  3.000
 7UQ  H2   C12  H1   106.38  3.000
 7UQ  H2   C12  C15  108.63  3.000
 7UQ  H1   C12  C15  111.08  3.000
 7UQ  H2   C12  C13  107.26  3.000
 7UQ  H1   C12  C13  109.22  3.000
 7UQ  C15  C12  C13  113.94  3.000
 7UQ  H4   C13  H3   108.25  3.000
 7UQ  H4   C13  C14  107.91  3.000
 7UQ  H3   C13  C14  109.30  3.000
 7UQ  H4   C13  C12  108.83  3.000
 7UQ  H3   C13  C12  108.82  3.000
 7UQ  C14  C13  C12  113.61  3.000
 7UQ  H5   C14  O2   120.52  3.000
 7UQ  H5   C14  C13  115.11  3.000
 7UQ  O2   C14  C13  124.35  3.000
 7UQ  C26  C15  C16  119.20  3.000
 7UQ  C26  C15  C12  119.89  3.000
 7UQ  C16  C15  C12  120.89  3.000
 7UQ  C23  C16  C15  119.10  3.000
 7UQ  C23  C16  O3   119.92  3.000
 7UQ  C15  C16  O3   120.95  3.000
 7UQ  H7   C17  H6   107.47  3.000
 7UQ  H7   C17  C18  109.36  3.000
 7UQ  H6   C17  C18  111.36  3.000
 7UQ  H7   C17  O3   110.56  3.000
 7UQ  H6   C17  O3   110.16  3.000
 7UQ  C18  C17  O3   107.94  3.000
 7UQ  C22  C18  C19  115.35  3.000
 7UQ  C22  C18  C17  122.09  3.000
 7UQ  C19  C18  C17  122.55  3.000
 7UQ  F    C19  C18  118.39  3.000
 7UQ  C18  C19  N4   126.16  3.000
 7UQ  F    C19  N4   115.44  3.000
 7UQ  H8   C20  C21  120.90  3.000
 7UQ  H8   C20  N4   116.36  3.000
 7UQ  C21  C20  N4   122.74  3.000
 7UQ  H9   C21  C22  121.30  3.000
 7UQ  H9   C21  C20  120.61  3.000
 7UQ  C22  C21  C20  118.09  3.000
 7UQ  H10  C22  C21  120.39  3.000
 7UQ  H10  C22  C18  119.45  3.000
 7UQ  C21  C22  C18  120.15  3.000
 7UQ  F1   C23  C24  119.06  3.000
 7UQ  C24  C23  C16  122.56  3.000
 7UQ  F1   C23  C16  118.37  3.000
 7UQ  H11  C24  C25  121.79  3.000
 7UQ  H11  C24  C23  121.22  3.000
 7UQ  C25  C24  C23  116.98  3.000
 7UQ  F2   C25  C26  119.04  3.000
 7UQ  F2   C25  C24  118.45  3.000
 7UQ  C26  C25  C24  122.51  3.000
 7UQ  H12  C26  C25  120.15  3.000
 7UQ  H12  C26  C15  120.21  3.000
 7UQ  C25  C26  C15  119.63  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
 7UQ  CONST_01  C22  C21  C20  N4      0.00   0.0  0
 7UQ  CONST_02  C22  C18  C19  N4      0.00   0.0  0
 7UQ  CONST_03  C24  C23  C16  C15     0.00   0.0  0
 7UQ  CONST_04  C24  C25  C26  C15     0.00   0.0  0
 7UQ  CONST_05  C25  C26  C15  C16     0.00   0.0  0
 7UQ  CONST_06  C25  C24  C23  C16     0.00   0.0  0
 7UQ  CONST_07  C20  N4   C19  C18     0.00   0.0  0
 7UQ  CONST_08  C20  C21  C22  C18     0.00   0.0  0
 7UQ  CONST_09  C21  C20  N4   C19     0.00   0.0  0
 7UQ  CONST_10  C21  C22  C18  C19     0.00   0.0  0
 7UQ  CONST_11  C26  C15  C16  C23     0.00   0.0  0
 7UQ  CONST_12  C26  C25  C24  C23     0.00   0.0  0
 7UQ  CONST_13  C26  C15  C16  O3    180.00   0.0  0
 7UQ  CONST_14  C24  C23  C16  O3    180.00   0.0  0
 7UQ  CONST_15  C17  C18  C19  N4    180.00   0.0  0
 7UQ  CONST_16  C23  C16  C15  C12   180.00   0.0  0
 7UQ  CONST_17  C25  C26  C15  C12   180.00   0.0  0
 7UQ  CONST_18  F1   C23  C16  C15   180.00   0.0  0
 7UQ  CONST_19  F2   C25  C26  C15   180.00   0.0  0
 7UQ  CONST_20  C21  C22  C18  C17   180.00   0.0  0
 7UQ  CONST_21  F    C19  N4   C20   180.00   0.0  0
 7UQ  CONST_22  F    C19  C18  C22   180.00   0.0  0
 7UQ  CONST_23  F2   C25  C24  C23   180.00   0.0  0
 7UQ  CONST_24  F1   C23  C24  C25   180.00   0.0  0
 7UQ  CONST_25  H9   C21  C20  N4    180.00   0.0  0
 7UQ  CONST_26  H12  C26  C15  C16   180.00   0.0  0
 7UQ  CONST_27  H11  C24  C23  C16   180.00   0.0  0
 7UQ  CONST_28  H9   C21  C22  C18   180.00   0.0  0
 7UQ  CONST_29  H8   C20  N4   C19   180.00   0.0  0
 7UQ  CONST_30  H10  C22  C18  C19   180.00   0.0  0
 7UQ  CONST_31  H10  C22  C21  C20   180.00   0.0  0
 7UQ  CONST_32  H8   C20  C21  C22   180.00   0.0  0
 7UQ  CONST_33  H12  C26  C25  C24   180.00   0.0  0
 7UQ  CONST_34  H11  C24  C25  C26   180.00   0.0  0
 7UQ  Var_01    C19  C18  C17  O3    -77.87  30.0  2
 7UQ  Var_02    C22  C18  C17  O3    101.06  30.0  2
 7UQ  Var_03    C16  C15  C12  C13   -85.76  30.0  2
 7UQ  Var_04    C26  C15  C12  C13    92.94  30.0  2
 7UQ  Var_05    C17  O3   C16  C15   -97.94  30.0  2
 7UQ  Var_06    C18  C17  O3   C16  -179.57  30.0  2
 7UQ  Var_07    C23  C16  O3   C17    83.91  30.0  2
 7UQ  Var_08    H1   C12  C15  C16    38.09  30.0  1
 7UQ  Var_09    H2   C12  C15  C16   154.76  30.0  1
 7UQ  Var_10    H6   C17  C18  C19    43.17  30.0  2
 7UQ  Var_11    H7   C17  C18  C19   161.80  30.0  2
 7UQ  Var_12    H6   C17  C18  C22  -137.90  30.0  2
 7UQ  Var_13    H7   C17  C18  C22   -19.27  30.0  2
 7UQ  Var_14    H1   C12  C15  C26  -143.21  30.0  1
 7UQ  Var_15    H2   C12  C15  C26   -26.54  30.0  1
 7UQ  Var_16    C15  C12  C13  C14    62.95  30.0  1
 7UQ  Var_17    H3   C13  C12  C15  -175.05  30.0  3
 7UQ  Var_18    H4   C13  C12  C15   -57.29  30.0  3
 7UQ  Var_19    H6   C17  O3   C16    58.65  30.0  2
 7UQ  Var_20    H7   C17  O3   C16   -59.99  30.0  2
 7UQ  Var_21    O2   C14  C13  C12   110.00  30.0  3
 7UQ  Var_22    H5   C14  C13  C12   -71.81  30.0  3
 7UQ  Var_23    H1   C12  C13  C14   -61.91  30.0  1
 7UQ  Var_24    H2   C12  C13  C14  -176.80  30.0  1
 7UQ  Var_25    H3   C13  C14  O2    -11.74  30.0  3
 7UQ  Var_26    H4   C13  C14  O2   -129.24  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
 7UQ  plan-1  N4   0.020
 7UQ  plan-1  C17  0.020
 7UQ  plan-1  C18  0.020
 7UQ  plan-1  C19  0.020
 7UQ  plan-1  C20  0.020
 7UQ  plan-1  C21  0.020
 7UQ  plan-1  C22  0.020
 7UQ  plan-1  F    0.020
 7UQ  plan-1  H8   0.020
 7UQ  plan-1  H9   0.020
 7UQ  plan-1  H10  0.020
 7UQ  plan-2  O3   0.020
 7UQ  plan-2  C12  0.020
 7UQ  plan-2  C15  0.020
 7UQ  plan-2  C16  0.020
 7UQ  plan-2  C23  0.020
 7UQ  plan-2  C24  0.020
 7UQ  plan-2  C25  0.020
 7UQ  plan-2  C26  0.020
 7UQ  plan-2  F1   0.020
 7UQ  plan-2  F2   0.020
 7UQ  plan-2  H11  0.020
 7UQ  plan-2  H12  0.020
 7UQ  plan-3  C13  0.020
 7UQ  plan-3  C14  0.020
 7UQ  plan-3  O2   0.020
 7UQ  plan-3  H5   0.020

