# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 14:21:49 2020
#   Inital geometry file: a 90 line input string
#   Ligand name: 3-[3,5-bis(fluoranyl)-2-phenylmethoxy-phenyl]propanal
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1cc(F)c(OCc2ccccc2)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
 DJ0  DJ0  3-[3,5-bis(fluoranyl)-2-phenylmethoxy-phenyl]propanal  ligand  34  20  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_DJ0
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
 DJ0  C27  C  C1    0   0.186   0.3926   3.6924  -0.3765
 DJ0  C28  C  CH2   0  -0.547  -0.3983   2.4547  -0.6703
 DJ0  C29  C  CH2   0  -0.533  -0.8830   1.7955   0.6264
 DJ0  C30  C  CR6   0   0.066  -1.7459   0.5929   0.3687
 DJ0  C31  C  CR6   0   0.165  -1.1770  -0.6014  -0.0756
 DJ0  C32  C  CR6   0   0.514  -2.0057  -1.6903  -0.3161
 DJ0  C33  C  CR16  0  -0.582  -3.3747  -1.6366  -0.1499
 DJ0  C34  C  CR6   0   0.555  -3.9066  -0.4369   0.2791
 DJ0  C35  C  CR16  0  -0.493  -3.1249   0.6703   0.5392
 DJ0  C36  C  CH2   0  -0.253   0.9375  -1.2402   0.7598
 DJ0  C37  C  CR6   0   0.090   2.3729  -0.9275   0.4684
 DJ0  C38  C  CR16  0  -0.286   2.8875   0.3335   0.7588
 DJ0  C39  C  CR16  0  -0.239   4.2023   0.6488   0.4499
 DJ0  C40  C  CR16  0  -0.262   5.0192  -0.2978  -0.1571
 DJ0  C41  C  CR16  0  -0.242   4.5151  -1.5573  -0.4507
 DJ0  C42  C  CR16  0  -0.297   3.1965  -1.8678  -0.1413
 DJ0  F    F  F     0  -0.304  -1.4507  -2.8330  -0.7343
 DJ0  F1   F  F     0  -0.311  -5.2333  -0.3496   0.4480
 DJ0  O15  O  O     0  -0.374   1.4699   3.9543  -0.8496
 DJ0  O16  O  O2    0  -0.484   0.1573  -0.6891  -0.3090
 DJ0  H1   H  H     0   0.186  -0.0974   4.3895   0.3291
 DJ0  H2   H  HCH2  0   0.279  -1.2710   2.7658  -1.2561
 DJ0  H3   H  HCH2  0   0.267   0.1901   1.7691  -1.2787
 DJ0  H4   H  HCH2  0   0.268  -0.0240   1.5192   1.2422
 DJ0  H5   H  HCH2  0   0.273  -1.4539   2.5213   1.2084
 DJ0  H6   H  HCR6  0   0.306  -3.9986  -2.4974  -0.3517
 DJ0  H7   H  HCR6  0   0.282  -3.5819   1.5911   0.8790
 DJ0  H8   H  HCH2  0   0.248   0.7804  -2.3206   0.8278
 DJ0  H9   H  HCH2  0   0.242   0.6287  -0.7980   1.7121
 DJ0  H10  H  HCR6  0   0.249   2.2618   1.0742   1.2433
 DJ0  H11  H  HCR6  0   0.259   4.5900   1.6313   0.6858
 DJ0  H12  H  HCR6  0   0.259   6.0461  -0.0550  -0.3973
 DJ0  H13  H  HCR6  0   0.259   5.1468  -2.2997  -0.9213
 DJ0  H14  H  HCR6  0   0.255   2.8080  -2.8520  -0.3753

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
 DJ0  O15  C27  double    1.205  0.020  1.205
 DJ0  C27  C28  single    1.498  0.020  1.498
 DJ0  C28  C29  single    1.533  0.020  1.533
 DJ0  O16  C36  single    1.433  0.020  1.433
 DJ0  O16  C31  single    1.357  0.020  1.357
 DJ0  C36  C37  single    1.498  0.020  1.498
 DJ0  C29  C30  single    1.502  0.020  1.502
 DJ0  C31  C30  aromatic  1.396  0.020  1.396
 DJ0  C31  C32  aromatic  1.389  0.020  1.389
 DJ0  C30  C35  aromatic  1.392  0.020  1.392
 DJ0  F    C32  single    1.337  0.020  1.337
 DJ0  C37  C38  aromatic  1.393  0.020  1.393
 DJ0  C37  C42  aromatic  1.391  0.020  1.391
 DJ0  C32  C33  aromatic  1.380  0.020  1.380
 DJ0  C38  C39  aromatic  1.387  0.020  1.387
 DJ0  C35  C34  aromatic  1.380  0.020  1.380
 DJ0  C42  C41  aromatic  1.389  0.020  1.389
 DJ0  C33  C34  aromatic  1.381  0.020  1.381
 DJ0  C34  F1   single    1.340  0.020  1.340
 DJ0  C39  C40  aromatic  1.390  0.020  1.390
 DJ0  C41  C40  aromatic  1.388  0.020  1.388
 DJ0  C27  H1   single    0.930  0.020  1.080
 DJ0  C28  H2   single    0.970  0.020  1.090
 DJ0  C28  H3   single    0.970  0.020  1.090
 DJ0  C29  H4   single    0.970  0.020  1.090
 DJ0  C29  H5   single    0.970  0.020  1.090
 DJ0  C33  H6   single    0.930  0.020  1.080
 DJ0  C35  H7   single    0.930  0.020  1.080
 DJ0  C36  H8   single    0.970  0.020  1.090
 DJ0  C36  H9   single    0.970  0.020  1.090
 DJ0  C38  H10  single    0.930  0.020  1.080
 DJ0  C39  H11  single    0.930  0.020  1.080
 DJ0  C40  H12  single    0.930  0.020  1.080
 DJ0  C41  H13  single    0.930  0.020  1.080
 DJ0  C42  H14  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
 DJ0  H1   C27  O15  120.62  3.000
 DJ0  H1   C27  C28  114.32  3.000
 DJ0  O15  C27  C28  125.05  3.000
 DJ0  H3   C28  H2   108.07  3.000
 DJ0  H3   C28  C29  111.87  3.000
 DJ0  H2   C28  C29  108.81  3.000
 DJ0  H3   C28  C27  110.15  3.000
 DJ0  H2   C28  C27  106.90  3.000
 DJ0  C29  C28  C27  110.87  3.000
 DJ0  H5   C29  H4   106.19  3.000
 DJ0  H5   C29  C30  108.86  3.000
 DJ0  H4   C29  C30  110.24  3.000
 DJ0  H5   C29  C28  109.29  3.000
 DJ0  H4   C29  C28  109.69  3.000
 DJ0  C30  C29  C28  112.37  3.000
 DJ0  C35  C30  C31  119.38  3.000
 DJ0  C35  C30  C29  120.24  3.000
 DJ0  C31  C30  C29  120.37  3.000
 DJ0  O16  C31  C32  120.39  3.000
 DJ0  C32  C31  C30  118.86  3.000
 DJ0  O16  C31  C30  120.71  3.000
 DJ0  F    C32  C33  118.85  3.000
 DJ0  C33  C32  C31  122.71  3.000
 DJ0  F    C32  C31  118.44  3.000
 DJ0  H6   C33  C34  121.80  3.000
 DJ0  H6   C33  C32  121.24  3.000
 DJ0  C34  C33  C32  116.96  3.000
 DJ0  F1   C34  C35  118.99  3.000
 DJ0  F1   C34  C33  118.50  3.000
 DJ0  C35  C34  C33  122.51  3.000
 DJ0  H7   C35  C34  120.16  3.000
 DJ0  H7   C35  C30  120.27  3.000
 DJ0  C34  C35  C30  119.57  3.000
 DJ0  H9   C36  H8   107.72  3.000
 DJ0  H9   C36  O16  109.87  3.000
 DJ0  H8   C36  O16  110.36  3.000
 DJ0  H9   C36  C37  110.81  3.000
 DJ0  H8   C36  C37  110.85  3.000
 DJ0  O16  C36  C37  107.24  3.000
 DJ0  C42  C37  C38  119.00  3.000
 DJ0  C42  C37  C36  120.78  3.000
 DJ0  C38  C37  C36  120.18  3.000
 DJ0  H10  C38  C39  119.44  3.000
 DJ0  H10  C38  C37  119.91  3.000
 DJ0  C39  C38  C37  120.65  3.000
 DJ0  H11  C39  C40  120.20  3.000
 DJ0  H11  C39  C38  119.83  3.000
 DJ0  C40  C39  C38  119.97  3.000
 DJ0  H12  C40  C41  120.08  3.000
 DJ0  H12  C40  C39  120.12  3.000
 DJ0  C41  C40  C39  119.80  3.000
 DJ0  H13  C41  C42  119.83  3.000
 DJ0  H13  C41  C40  120.15  3.000
 DJ0  C42  C41  C40  120.02  3.000
 DJ0  H14  C42  C41  119.68  3.000
 DJ0  H14  C42  C37  119.76  3.000
 DJ0  C41  C42  C37  120.57  3.000
 DJ0  C36  O16  C31  115.57  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
 DJ0  CONST_01  C33  C32  C31  C30     0.00   0.0  0
 DJ0  CONST_02  C33  C34  C35  C30     0.00   0.0  0
 DJ0  CONST_03  C34  C35  C30  C31     0.00   0.0  0
 DJ0  CONST_04  C34  C33  C32  C31     0.00   0.0  0
 DJ0  CONST_05  C35  C30  C31  C32     0.00   0.0  0
 DJ0  CONST_06  C35  C34  C33  C32     0.00   0.0  0
 DJ0  CONST_07  C40  C39  C38  C37     0.00   0.0  0
 DJ0  CONST_08  C40  C41  C42  C37     0.00   0.0  0
 DJ0  CONST_09  C41  C42  C37  C38     0.00   0.0  0
 DJ0  CONST_10  C41  C40  C39  C38     0.00   0.0  0
 DJ0  CONST_11  C42  C37  C38  C39     0.00   0.0  0
 DJ0  CONST_12  C42  C41  C40  C39     0.00   0.0  0
 DJ0  CONST_13  C32  C31  C30  C29   180.00   0.0  0
 DJ0  CONST_14  C34  C35  C30  C29   180.00   0.0  0
 DJ0  CONST_15  F    C32  C31  C30   180.00   0.0  0
 DJ0  CONST_16  F1   C34  C35  C30   180.00   0.0  0
 DJ0  CONST_17  F1   C34  C33  C32   180.00   0.0  0
 DJ0  CONST_18  O16  C31  C32  C33   180.00   0.0  0
 DJ0  CONST_19  F    C32  C33  C34   180.00   0.0  0
 DJ0  CONST_20  O16  C31  C30  C35   180.00   0.0  0
 DJ0  CONST_21  C39  C38  C37  C36   180.00   0.0  0
 DJ0  CONST_22  C41  C42  C37  C36   180.00   0.0  0
 DJ0  CONST_23  H7   C35  C30  C31   180.00   0.0  0
 DJ0  CONST_24  H6   C33  C32  C31   180.00   0.0  0
 DJ0  CONST_25  H11  C39  C38  C37   180.00   0.0  0
 DJ0  CONST_26  H13  C41  C42  C37   180.00   0.0  0
 DJ0  CONST_27  H14  C42  C37  C38   180.00   0.0  0
 DJ0  CONST_28  H12  C40  C39  C38   180.00   0.0  0
 DJ0  CONST_29  H10  C38  C39  C40   180.00   0.0  0
 DJ0  Var_01    C31  C30  C29  C28    73.80  30.0  2
 DJ0  Var_02    C37  C36  O16  C31  -165.52  30.0  3
 DJ0  Var_03    O16  C36  C37  C38    80.20  30.0  3
 DJ0  Var_04    C30  C29  C28  C27   176.77  30.0  3
 DJ0  Var_05    O15  C27  C28  C29   131.14  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
 DJ0  plan-1  C29  0.020
 DJ0  plan-1  C30  0.020
 DJ0  plan-1  C31  0.020
 DJ0  plan-1  C32  0.020
 DJ0  plan-1  C33  0.020
 DJ0  plan-1  C34  0.020
 DJ0  plan-1  C35  0.020
 DJ0  plan-1  F    0.020
 DJ0  plan-1  F1   0.020
 DJ0  plan-1  O16  0.020
 DJ0  plan-1  H6   0.020
 DJ0  plan-1  H7   0.020
 DJ0  plan-2  C36  0.020
 DJ0  plan-2  C37  0.020
 DJ0  plan-2  C38  0.020
 DJ0  plan-2  C39  0.020
 DJ0  plan-2  C40  0.020
 DJ0  plan-2  C41  0.020
 DJ0  plan-2  C42  0.020
 DJ0  plan-2  H10  0.020
 DJ0  plan-2  H11  0.020
 DJ0  plan-2  H12  0.020
 DJ0  plan-2  H13  0.020
 DJ0  plan-2  H14  0.020
 DJ0  plan-3  C27  0.020
 DJ0  plan-3  C28  0.020
 DJ0  plan-3  O15  0.020
 DJ0  plan-3  H1   0.020

