# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 29 12:04:17 2022
#   Inital geometry file: a 87 line input string
#   Ligand name: 3-[3,5-bis(fluoranyl)-2-[(2-fluoranylpyridin-4-yl)methoxy]phenyl]propanal
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1cc(F)c(OCc2ccnc(F)c2)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
 7UW  7UW  "3-[3,5-bis(fluoranyl)-2-[(2-fluoranylpyridin-4-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_7UW
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
 7UW  O3   O  O2    0  -0.497  32.2323  53.9493  -14.4179
 7UW  N4   N  N     0  -0.428  30.0579  57.4748  -17.1740
 7UW  C12  C  CH2   0  -0.524  31.2234  51.3143  -14.9646
 7UW  C13  C  CH2   0  -0.541  29.9698  51.1491  -14.0877
 7UW  C14  C  C1    0   0.190  29.6599  52.3779  -13.2888
 7UW  C15  C  CR6   0   0.049  32.4726  51.5787  -14.1693
 7UW  C16  C  CR6   0   0.160  32.9243  52.8775  -13.9449
 7UW  C17  C  CH2   0  -0.185  32.7150  54.4888  -15.6357
 7UW  C18  C  CR6   0   0.135  31.7672  55.5338  -16.1385
 7UW  C19  C  CR16  0  -0.364  32.1881  56.3992  -17.1500
 7UW  C20  C  CR16  0  -0.045  31.3046  57.3424  -17.6309
 7UW  C21  C  CR6   0   0.590  29.6934  56.6546  -16.2336
 7UW  C22  C  CR16  0  -0.509  30.4739  55.6630  -15.6602
 7UW  C23  C  CR6   0   0.522  34.0687  53.0734  -13.1799
 7UW  C24  C  CR16  0  -0.582  34.7717  52.0296  -12.6169
 7UW  C25  C  CR6   0   0.558  34.2923  50.7537  -12.8465
 7UW  C26  C  CR16  0  -0.478  33.1678  50.5109  -13.6059
 7UW  F    F  F     0  -0.301  28.4396  56.7996  -15.7937
 7UW  F1   F  F     0  -0.301  34.4912  54.3249  -12.9752
 7UW  F2   F  F     0  -0.309  34.9488  49.7189  -12.3061
 7UW  O2   O  O     0  -0.374  28.6725  53.0559  -13.4344
 7UW  H1   H  HCH2  0   0.274  31.0484  52.0998  -15.6997
 7UW  H2   H  HCH2  0   0.280  31.3542  50.3887  -15.5262
 7UW  H3   H  HCH2  0   0.266  29.1161  50.8957  -14.7169
 7UW  H4   H  HCH2  0   0.268  30.1358  50.3257  -13.3859
 7UW  H5   H  H     0   0.191  30.4092  52.6370  -12.5200
 7UW  H6   H  HCH2  0   0.261  32.8129  53.7031  -16.3946
 7UW  H7   H  HCH2  0   0.264  33.7078  54.9312  -15.5034
 7UW  H8   H  HCR6  0   0.275  33.1909  56.3412  -17.5527
 7UW  H9   H  HCR6  0   0.277  31.6059  58.0280  -18.4134
 7UW  H10  H  HCR6  0   0.288  30.0719  55.0325  -14.8808
 7UW  H11  H  HCR6  0   0.306  35.6555  52.2075  -12.0182
 7UW  H12  H  HCR6  0   0.283  32.8276  49.4949  -13.7649

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
 7UW  F    C21  single    1.337  0.020  1.337
 7UW  N4   C21  aromatic  1.300  0.020  1.300
 7UW  N4   C20  aromatic  1.334  0.020  1.334
 7UW  C21  C22  aromatic  1.386  0.020  1.386
 7UW  C22  C18  aromatic  1.385  0.020  1.385
 7UW  C20  C19  aromatic  1.379  0.020  1.379
 7UW  C19  C18  aromatic  1.396  0.020  1.396
 7UW  C18  C17  single    1.498  0.020  1.498
 7UW  C17  O3   single    1.417  0.020  1.417
 7UW  C12  C15  single    1.504  0.020  1.504
 7UW  C12  C13  single    1.539  0.020  1.539
 7UW  O3   C16  single    1.361  0.020  1.361
 7UW  C15  C16  aromatic  1.393  0.020  1.393
 7UW  C15  C26  aromatic  1.393  0.020  1.393
 7UW  C16  C23  aromatic  1.391  0.020  1.391
 7UW  C13  C14  single    1.498  0.020  1.498
 7UW  C26  C25  aromatic  1.378  0.020  1.378
 7UW  C23  F1   single    1.337  0.020  1.337
 7UW  C23  C24  aromatic  1.379  0.020  1.379
 7UW  C25  C24  aromatic  1.382  0.020  1.382
 7UW  C25  F2   single    1.339  0.020  1.339
 7UW  C14  O2   double    1.206  0.020  1.206
 7UW  C12  H1   single    0.970  0.020  1.090
 7UW  C12  H2   single    0.970  0.020  1.090
 7UW  C13  H3   single    0.970  0.020  1.090
 7UW  C13  H4   single    0.970  0.020  1.090
 7UW  C14  H5   single    0.930  0.020  1.080
 7UW  C17  H6   single    0.970  0.020  1.090
 7UW  C17  H7   single    0.970  0.020  1.090
 7UW  C19  H8   single    0.930  0.020  1.080
 7UW  C20  H9   single    0.930  0.020  1.080
 7UW  C22  H10  single    0.930  0.020  1.080
 7UW  C24  H11  single    0.930  0.020  1.080
 7UW  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
 7UW  C17  O3   C16  115.18  3.000
 7UW  C21  N4   C20  116.55  3.000
 7UW  H2   C12  H1   106.48  3.000
 7UW  H2   C12  C15  108.77  3.000
 7UW  H1   C12  C15  111.30  3.000
 7UW  H2   C12  C13  107.47  3.000
 7UW  H1   C12  C13  109.32  3.000
 7UW  C15  C12  C13  113.21  3.000
 7UW  H4   C13  H3   108.30  3.000
 7UW  H4   C13  C14  107.85  3.000
 7UW  H3   C13  C14  109.66  3.000
 7UW  H4   C13  C12  108.82  3.000
 7UW  H3   C13  C12  109.50  3.000
 7UW  C14  C13  C12  112.60  3.000
 7UW  H5   C14  O2   120.49  3.000
 7UW  H5   C14  C13  115.04  3.000
 7UW  O2   C14  C13  124.47  3.000
 7UW  C26  C15  C16  119.18  3.000
 7UW  C26  C15  C12  119.57  3.000
 7UW  C16  C15  C12  121.21  3.000
 7UW  C23  C16  C15  119.12  3.000
 7UW  C23  C16  O3   119.92  3.000
 7UW  C15  C16  O3   120.90  3.000
 7UW  H7   C17  H6   106.99  3.000
 7UW  H7   C17  C18  109.42  3.000
 7UW  H6   C17  C18  108.90  3.000
 7UW  H7   C17  O3   111.04  3.000
 7UW  H6   C17  O3   110.64  3.000
 7UW  C18  C17  O3   109.79  3.000
 7UW  C22  C18  C19  118.29  3.000
 7UW  C19  C18  C17  119.01  3.000
 7UW  C22  C18  C17  122.69  3.000
 7UW  H8   C19  C20  120.04  3.000
 7UW  H8   C19  C18  121.05  3.000
 7UW  C20  C19  C18  118.91  3.000
 7UW  H9   C20  C19  120.44  3.000
 7UW  H9   C20  N4   116.39  3.000
 7UW  C19  C20  N4   123.17  3.000
 7UW  F    C21  C22  118.01  3.000
 7UW  C22  C21  N4   126.35  3.000
 7UW  F    C21  N4   115.64  3.000
 7UW  H10  C22  C21  120.44  3.000
 7UW  H10  C22  C18  122.84  3.000
 7UW  C21  C22  C18  116.72  3.000
 7UW  F1   C23  C24  119.02  3.000
 7UW  C24  C23  C16  122.53  3.000
 7UW  F1   C23  C16  118.45  3.000
 7UW  H11  C24  C25  121.79  3.000
 7UW  H11  C24  C23  121.19  3.000
 7UW  C25  C24  C23  117.02  3.000
 7UW  F2   C25  C26  119.09  3.000
 7UW  F2   C25  C24  118.44  3.000
 7UW  C26  C25  C24  122.48  3.000
 7UW  H12  C26  C25  120.15  3.000
 7UW  H12  C26  C15  120.18  3.000
 7UW  C25  C26  C15  119.66  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
 7UW  CONST_01  C18  C22  C21  N4      0.00   0.0  0
 7UW  CONST_02  C18  C19  C20  N4      0.00   0.0  0
 7UW  CONST_03  C24  C23  C16  C15     0.00   0.0  0
 7UW  CONST_04  C24  C25  C26  C15     0.00   0.0  0
 7UW  CONST_05  C25  C26  C15  C16     0.00   0.0  0
 7UW  CONST_06  C25  C24  C23  C16     0.00   0.0  0
 7UW  CONST_07  C21  N4   C20  C19     0.00   0.0  0
 7UW  CONST_08  C21  C22  C18  C19     0.00   0.0  0
 7UW  CONST_09  C22  C21  N4   C20     0.00   0.0  0
 7UW  CONST_10  C22  C18  C19  C20     0.00   0.0  0
 7UW  CONST_11  C26  C15  C16  C23     0.00   0.0  0
 7UW  CONST_12  C26  C25  C24  C23     0.00   0.0  0
 7UW  CONST_13  C26  C15  C16  O3    180.00   0.0  0
 7UW  CONST_14  C24  C23  C16  O3    180.00   0.0  0
 7UW  CONST_15  C23  C16  C15  C12   180.00   0.0  0
 7UW  CONST_16  C25  C26  C15  C12   180.00   0.0  0
 7UW  CONST_17  F1   C23  C16  C15   180.00   0.0  0
 7UW  CONST_18  F2   C25  C26  C15   180.00   0.0  0
 7UW  CONST_19  C21  C22  C18  C17   180.00   0.0  0
 7UW  CONST_20  C20  C19  C18  C17   180.00   0.0  0
 7UW  CONST_21  F    C21  C22  C18   180.00   0.0  0
 7UW  CONST_22  F    C21  N4   C20   180.00   0.0  0
 7UW  CONST_23  F2   C25  C24  C23   180.00   0.0  0
 7UW  CONST_24  F1   C23  C24  C25   180.00   0.0  0
 7UW  CONST_25  H10  C22  C21  N4    180.00   0.0  0
 7UW  CONST_26  H8   C19  C20  N4    180.00   0.0  0
 7UW  CONST_27  H12  C26  C15  C16   180.00   0.0  0
 7UW  CONST_28  H11  C24  C23  C16   180.00   0.0  0
 7UW  CONST_29  H9   C20  C19  C18   180.00   0.0  0
 7UW  CONST_30  H10  C22  C18  C19   180.00   0.0  0
 7UW  CONST_31  H9   C20  N4   C21   180.00   0.0  0
 7UW  CONST_32  H8   C19  C18  C22   180.00   0.0  0
 7UW  CONST_33  H12  C26  C25  C24   180.00   0.0  0
 7UW  CONST_34  H11  C24  C25  C26   180.00   0.0  0
 7UW  Var_01    C22  C18  C17  O3    -15.67  30.0  2
 7UW  Var_02    C19  C18  C17  O3    165.68  30.0  2
 7UW  Var_03    C16  C15  C12  C13   -94.98  30.0  2
 7UW  Var_04    C26  C15  C12  C13    82.76  30.0  2
 7UW  Var_05    C17  O3   C16  C15   -98.04  30.0  2
 7UW  Var_06    C18  C17  O3   C16   172.43  30.0  2
 7UW  Var_07    C23  C16  O3   C17    84.63  30.0  2
 7UW  Var_08    H1   C12  C15  C16    28.63  30.0  2
 7UW  Var_09    H2   C12  C15  C16   145.64  30.0  2
 7UW  Var_10    H6   C17  C18  C19   -73.04  30.0  2
 7UW  Var_11    H7   C17  C18  C19    43.58  30.0  2
 7UW  Var_12    H6   C17  C18  C22   105.60  30.0  2
 7UW  Var_13    H7   C17  C18  C22  -137.77  30.0  2
 7UW  Var_14    H1   C12  C15  C26  -153.63  30.0  2
 7UW  Var_15    H2   C12  C15  C26   -36.62  30.0  2
 7UW  Var_16    C15  C12  C13  C14    61.43  30.0  1
 7UW  Var_17    H3   C13  C12  C15  -176.29  30.0  3
 7UW  Var_18    H4   C13  C12  C15   -58.09  30.0  3
 7UW  Var_19    H6   C17  O3   C16    52.20  30.0  2
 7UW  Var_20    H7   C17  O3   C16   -66.44  30.0  2
 7UW  Var_21    O2   C14  C13  C12   114.87  30.0  3
 7UW  Var_22    H5   C14  C13  C12   -65.72  30.0  3
 7UW  Var_23    H1   C12  C13  C14   -63.26  30.0  1
 7UW  Var_24    H2   C12  C13  C14  -178.44  30.0  1
 7UW  Var_25    H3   C13  C14  O2     -7.32  30.0  3
 7UW  Var_26    H4   C13  C14  O2   -125.05  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
 7UW  plan-1  N4   0.020
 7UW  plan-1  C17  0.020
 7UW  plan-1  C18  0.020
 7UW  plan-1  C19  0.020
 7UW  plan-1  C20  0.020
 7UW  plan-1  C21  0.020
 7UW  plan-1  C22  0.020
 7UW  plan-1  F    0.020
 7UW  plan-1  H8   0.020
 7UW  plan-1  H9   0.020
 7UW  plan-1  H10  0.020
 7UW  plan-2  O3   0.020
 7UW  plan-2  C12  0.020
 7UW  plan-2  C15  0.020
 7UW  plan-2  C16  0.020
 7UW  plan-2  C23  0.020
 7UW  plan-2  C24  0.020
 7UW  plan-2  C25  0.020
 7UW  plan-2  C26  0.020
 7UW  plan-2  F1   0.020
 7UW  plan-2  F2   0.020
 7UW  plan-2  H11  0.020
 7UW  plan-2  H12  0.020
 7UW  plan-3  C13  0.020
 7UW  plan-3  C14  0.020
 7UW  plan-3  O2   0.020
 7UW  plan-3  H5   0.020

