# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 13:01:03 2020
#   Inital geometry file: a 84 line input string
#   Ligand name: (~{E})-3-(4-hydroxyphenyl)-1-phenyl-prop-2-en-1-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc(cc1)\C=C\C(=O)c2ccccc2
#
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
 IPJ  IPJ  (~{E})-3-(4-hydroxyphenyl)-1-phenyl-prop-2-en-1-one  ligand  29  17  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_IPJ
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
 IPJ  O16  O  O     0  -0.422   1.7654  -2.1709  -0.2315
 IPJ  C7   C  C     0   0.349   1.6766  -0.9579  -0.1209
 IPJ  C2   C  CR6   0  -0.004   2.9178  -0.1296  -0.0680
 IPJ  C3   C  CR16  0  -0.301   2.9114   1.2596  -0.2031
 IPJ  C4   C  CR16  0  -0.237   4.0981   1.9777  -0.1621
 IPJ  C5   C  CR16  0  -0.250   5.3054   1.3197   0.0233
 IPJ  C6   C  CR16  0  -0.240   5.3239  -0.0638   0.1590
 IPJ  C1   C  CR16  0  -0.268   4.1415  -0.7814   0.1075
 IPJ  C8   C  C1    0  -0.410   0.3750  -0.2853  -0.0208
 IPJ  C9   C  C1    0  -0.223  -0.7703  -0.9874  -0.0729
 IPJ  C10  C  CR6   0   0.129  -2.1213  -0.4673   0.0180
 IPJ  C15  C  CR16  0  -0.287  -3.1954  -1.3631  -0.0355
 IPJ  C14  C  CR16  0  -0.327  -4.5054  -0.9328   0.0440
 IPJ  C13  C  CR6   0   0.361  -4.7785   0.4275   0.1803
 IPJ  O17  O  OH1   0  -0.619  -6.0624   0.8056   0.2521
 IPJ  C12  C  CR16  0  -0.360  -3.7209   1.3396   0.2351
 IPJ  C11  C  CR16  0  -0.299  -2.4178   0.8941   0.1546
 IPJ  H1   H  HCR6  0   0.262   1.9899   1.8035  -0.3588
 IPJ  H2   H  HCR6  0   0.265   4.0768   3.0534  -0.2737
 IPJ  H3   H  HCR6  0   0.266   6.2292   1.8822   0.0617
 IPJ  H4   H  HCR6  0   0.263   6.2620  -0.5826   0.3061
 IPJ  H5   H  HCR6  0   0.260   4.1653  -1.8579   0.2094
 IPJ  H6   H  H     0   0.269   0.3507   0.7870   0.1117
 IPJ  H7   H  H     0   0.262  -0.6979  -2.0642  -0.1950
 IPJ  H8   H  HCR6  0   0.263  -2.9983  -2.4231  -0.1416
 IPJ  H9   H  HCR6  0   0.272  -5.3202  -1.6438  -0.0007
 IPJ  H10  H  HOH1  0   0.480  -6.1340   1.7641   0.3295
 IPJ  H11  H  HCR6  0   0.280  -3.9197   2.4000   0.3395
 IPJ  H12  H  HCR6  0   0.265  -1.6226   1.6269   0.1955

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
 IPJ  C4   C3   aromatic  1.388  0.020  1.388
 IPJ  C4   C5   aromatic  1.387  0.020  1.387
 IPJ  C12  C11  aromatic  1.380  0.020  1.380
 IPJ  C12  C13  aromatic  1.398  0.020  1.398
 IPJ  C11  C10  aromatic  1.400  0.020  1.400
 IPJ  O17  C13  single    1.340  0.020  1.340
 IPJ  C3   C2   aromatic  1.396  0.020  1.396
 IPJ  C5   C6   aromatic  1.390  0.020  1.390
 IPJ  C13  C14  aromatic  1.394  0.020  1.394
 IPJ  C10  C9   single    1.450  0.020  1.450
 IPJ  C10  C15  aromatic  1.400  0.020  1.400
 IPJ  C9   C8   double    1.344  0.020  1.344
 IPJ  C14  C15  aromatic  1.381  0.020  1.381
 IPJ  C2   C7   single    1.493  0.020  1.493
 IPJ  C2   C1   aromatic  1.398  0.020  1.398
 IPJ  C6   C1   aromatic  1.384  0.020  1.384
 IPJ  C8   C7   single    1.469  0.020  1.469
 IPJ  C7   O16  double    1.221  0.020  1.221
 IPJ  C3   H1   single    0.930  0.020  1.080
 IPJ  C4   H2   single    0.930  0.020  1.080
 IPJ  C5   H3   single    0.930  0.020  1.080
 IPJ  C6   H4   single    0.930  0.020  1.080
 IPJ  C1   H5   single    0.930  0.020  1.080
 IPJ  C8   H6   single    0.930  0.020  1.080
 IPJ  C9   H7   single    0.930  0.020  1.080
 IPJ  C15  H8   single    0.930  0.020  1.080
 IPJ  C14  H9   single    0.930  0.020  1.080
 IPJ  O17  H10  single    0.850  0.020  0.980
 IPJ  C12  H11  single    0.930  0.020  1.080
 IPJ  C11  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
 IPJ  C8   C7   C2   118.71  3.000
 IPJ  C8   C7   O16  121.70  3.000
 IPJ  C2   C7   O16  119.59  3.000
 IPJ  C1   C2   C3   118.71  3.000
 IPJ  C1   C2   C7   118.26  3.000
 IPJ  C3   C2   C7   123.02  3.000
 IPJ  H1   C3   C4   118.21  3.000
 IPJ  H1   C3   C2   121.23  3.000
 IPJ  C4   C3   C2   120.55  3.000
 IPJ  H2   C4   C5   120.16  3.000
 IPJ  H2   C4   C3   119.65  3.000
 IPJ  C5   C4   C3   120.18  3.000
 IPJ  H3   C5   C6   120.16  3.000
 IPJ  H3   C5   C4   120.07  3.000
 IPJ  C6   C5   C4   119.77  3.000
 IPJ  H4   C6   C1   119.81  3.000
 IPJ  H4   C6   C5   120.13  3.000
 IPJ  C1   C6   C5   120.06  3.000
 IPJ  H5   C1   C6   119.58  3.000
 IPJ  H5   C1   C2   119.69  3.000
 IPJ  C6   C1   C2   120.72  3.000
 IPJ  H6   C8   C9   120.24  3.000
 IPJ  H6   C8   C7   118.86  3.000
 IPJ  C9   C8   C7   120.89  3.000
 IPJ  H7   C9   C10  115.13  3.000
 IPJ  H7   C9   C8   117.73  3.000
 IPJ  C10  C9   C8   127.15  3.000
 IPJ  C11  C10  C15  117.62  3.000
 IPJ  C15  C10  C9   118.88  3.000
 IPJ  C11  C10  C9   123.50  3.000
 IPJ  H8   C15  C14  118.89  3.000
 IPJ  H8   C15  C10  119.36  3.000
 IPJ  C14  C15  C10  121.76  3.000
 IPJ  H9   C14  C13  119.84  3.000
 IPJ  H9   C14  C15  120.46  3.000
 IPJ  C13  C14  C15  119.70  3.000
 IPJ  C12  C13  O17  122.59  3.000
 IPJ  O17  C13  C14  117.91  3.000
 IPJ  C12  C13  C14  119.50  3.000
 IPJ  H10  O17  C13  110.85  3.000
 IPJ  H11  C12  C11  119.65  3.000
 IPJ  H11  C12  C13  120.23  3.000
 IPJ  C11  C12  C13  120.12  3.000
 IPJ  H12  C11  C12  118.25  3.000
 IPJ  H12  C11  C10  120.44  3.000
 IPJ  C12  C11  C10  121.31  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
 IPJ  CONST_01  C5   C4   C3   C2     0.00   0.0  0
 IPJ  CONST_02  C5   C6   C1   C2     0.00   0.0  0
 IPJ  CONST_03  C6   C5   C4   C3     0.00   0.0  0
 IPJ  CONST_04  C6   C1   C2   C3     0.00   0.0  0
 IPJ  CONST_05  C1   C2   C3   C4     0.00   0.0  0
 IPJ  CONST_06  C1   C6   C5   C4     0.00   0.0  0
 IPJ  CONST_07  C13  C12  C11  C10    0.00   0.0  0
 IPJ  CONST_08  C13  C14  C15  C10    0.00   0.0  0
 IPJ  CONST_09  C12  C11  C10  C15    0.00   0.0  0
 IPJ  CONST_10  C12  C13  C14  C15    0.00   0.0  0
 IPJ  CONST_11  C11  C12  C13  C14    0.00   0.0  0
 IPJ  CONST_12  C11  C10  C15  C14    0.00   0.0  0
 IPJ  CONST_13  C4   C3   C2   C7   180.00   0.0  0
 IPJ  CONST_14  C6   C1   C2   C7   180.00   0.0  0
 IPJ  CONST_15  C12  C11  C10  C9   180.00   0.0  0
 IPJ  CONST_16  C14  C15  C10  C9   180.00   0.0  0
 IPJ  CONST_17  O17  C13  C14  C15  180.00   0.0  0
 IPJ  CONST_18  C11  C12  C13  O17  180.00   0.0  0
 IPJ  CONST_19  H2   C4   C3   C2   180.00   0.0  0
 IPJ  CONST_20  H4   C6   C1   C2   180.00   0.0  0
 IPJ  CONST_21  H3   C5   C4   C3   180.00   0.0  0
 IPJ  CONST_22  H5   C1   C2   C3   180.00   0.0  0
 IPJ  CONST_23  H1   C3   C4   C5   180.00   0.0  0
 IPJ  CONST_24  H11  C12  C11  C10  180.00   0.0  0
 IPJ  CONST_25  H9   C14  C15  C10  180.00   0.0  0
 IPJ  CONST_26  H12  C11  C10  C15  180.00   0.0  0
 IPJ  CONST_27  H8   C15  C14  C13  180.00   0.0  0
 IPJ  Var_01    C3   C2   C7   O16  167.21  30.0  2
 IPJ  Var_02    C11  C10  C9   C8     1.18  30.0  2
 IPJ  Var_03    C10  C9   C8   C7   179.69   0.0  2
 IPJ  Var_04    C9   C8   C7   C2   179.53  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
 IPJ  plan-1  C7   0.020
 IPJ  plan-1  C2   0.020
 IPJ  plan-1  C3   0.020
 IPJ  plan-1  C4   0.020
 IPJ  plan-1  C5   0.020
 IPJ  plan-1  C6   0.020
 IPJ  plan-1  C1   0.020
 IPJ  plan-1  H1   0.020
 IPJ  plan-1  H2   0.020
 IPJ  plan-1  H3   0.020
 IPJ  plan-1  H4   0.020
 IPJ  plan-1  H5   0.020
 IPJ  plan-2  C9   0.020
 IPJ  plan-2  C10  0.020
 IPJ  plan-2  C15  0.020
 IPJ  plan-2  C14  0.020
 IPJ  plan-2  C13  0.020
 IPJ  plan-2  O17  0.020
 IPJ  plan-2  C12  0.020
 IPJ  plan-2  C11  0.020
 IPJ  plan-2  H8   0.020
 IPJ  plan-2  H9   0.020
 IPJ  plan-2  H11  0.020
 IPJ  plan-2  H12  0.020
 IPJ  plan-3  O16  0.020
 IPJ  plan-3  C7   0.020
 IPJ  plan-3  C2   0.020
 IPJ  plan-3  C8   0.020
 IPJ  plan-4  C7   0.020
 IPJ  plan-4  C8   0.020
 IPJ  plan-4  C9   0.020
 IPJ  plan-4  C10  0.020
 IPJ  plan-4  H6   0.020
 IPJ  plan-4  H7   0.020

