# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May 14 10:07:02 2020
#   Inital geometry file: a 92 line input string
#   Ligand name: 1-(4-hexylphenyl)prop-2-en-1-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCc1ccc(cc1)C(=O)C=C
#
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
 LEG  LEG  1-(4-hexylphenyl)prop-2-en-1-one  ligand  36  16  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_LEG
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
 LEG  C27   C  CH3   0  -0.662  -7.1701  -0.7610   1.2832
 LEG  C24   C  CH2   0  -0.418  -6.2472  -0.1239   0.2537
 LEG  C21   C  CH2   0  -0.407  -4.7740  -0.4071   0.5240
 LEG  C18   C  CH2   0  -0.416  -3.8441   0.2091  -0.5133
 LEG  C15   C  CH2   0  -0.412  -2.3702  -0.0153  -0.2013
 LEG  C14   C  CH2   0  -0.507  -1.4458   0.5947  -1.2584
 LEG  C1    C  CR6   0   0.138  -0.0020   0.4716  -0.8723
 LEG  C6    C  CR16  0  -0.296   0.6244   1.4787  -0.1366
 LEG  C5    C  CR16  0  -0.246   1.9407   1.3552   0.2639
 LEG  C2    C  CR16  0  -0.291   0.7358  -0.6655  -1.1903
 LEG  C3    C  CR16  0  -0.279   2.0536  -0.8003  -0.7815
 LEG  C4    C  CR6   0  -0.027   2.6778   0.2086  -0.0463
 LEG  C11   C  C     0   0.331   4.0923   0.1309   0.4027
 LEG  O13   O  O     0  -0.407   4.6432   1.1099   0.8731
 LEG  C12   C  C1    0  -0.312   4.8153  -1.1596   0.2817
 LEG  C33   C  C2    0  -0.463   6.1136  -1.2577   0.5583
 LEG  H271  H  HCH3  0   0.216  -6.9457  -0.4030   2.2898
 LEG  H272  H  HCH3  0   0.226  -8.2173  -0.5351   1.0791
 LEG  H273  H  HCH3  0   0.216  -7.0616  -1.8473   1.2896
 LEG  H241  H  HCH2  0   0.211  -6.5087  -0.4864  -0.7452
 LEG  H242  H  HCH2  0   0.210  -6.4075   0.9585   0.2345
 LEG  H211  H  HCH2  0   0.207  -4.5106  -0.0282   1.5176
 LEG  H212  H  HCH2  0   0.208  -4.6129  -1.4903   0.5606
 LEG  H181  H  HCH2  0   0.212  -4.0770  -0.2034  -1.5010
 LEG  H182  H  HCH2  0   0.211  -4.0363   1.2857  -0.5814
 LEG  H151  H  HCH2  0   0.223  -2.1337   0.4184   0.7754
 LEG  H152  H  HCH2  0   0.223  -2.1668  -1.0877  -0.1175
 LEG  H141  H  HCH2  0   0.243  -1.6208   0.1030  -2.2189
 LEG  H142  H  HCH2  0   0.242  -1.7007   1.6494  -1.3927
 LEG  H2    H  HCR6  0   0.255   0.2752  -1.4594  -1.7662
 LEG  H3    H  HCR6  0   0.259   2.5849  -1.6991  -1.0628
 LEG  H5    H  HCR6  0   0.260   2.4031   2.1544   0.8275
 LEG  H6    H  HCR6  0   0.253   0.0716   2.3745   0.1212
 LEG  H12   H  H     0   0.272   4.2736  -2.0428  -0.0268
 LEG  H331  H  H     0   0.263   6.7008  -0.4035   0.8700
 LEG  H332  H  H     0   0.267   6.6296  -2.2043   0.4764

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
 LEG  C27  C24   single    1.522  0.020  1.522
 LEG  C27  H271  single    0.970  0.020  1.090
 LEG  C27  H272  single    0.970  0.020  1.090
 LEG  C27  H273  single    0.970  0.020  1.090
 LEG  C24  C21   single    1.524  0.020  1.524
 LEG  C24  H241  single    0.970  0.020  1.090
 LEG  C24  H242  single    0.970  0.020  1.090
 LEG  C21  C18   single    1.523  0.020  1.523
 LEG  C21  H211  single    0.970  0.020  1.090
 LEG  C21  H212  single    0.970  0.020  1.090
 LEG  C18  C15   single    1.523  0.020  1.523
 LEG  C18  H181  single    0.970  0.020  1.090
 LEG  C18  H182  single    0.970  0.020  1.090
 LEG  C15  C14   single    1.531  0.020  1.531
 LEG  C15  H151  single    0.970  0.020  1.090
 LEG  C15  H152  single    0.970  0.020  1.090
 LEG  C14  C1    single    1.500  0.020  1.500
 LEG  C14  H141  single    0.970  0.020  1.090
 LEG  C14  H142  single    0.970  0.020  1.090
 LEG  C1   C2    aromatic  1.392  0.020  1.392
 LEG  C1   C6    aromatic  1.396  0.020  1.396
 LEG  C6   C5    aromatic  1.381  0.020  1.381
 LEG  C6   H6    single    0.930  0.020  1.080
 LEG  C5   C4    aromatic  1.398  0.020  1.398
 LEG  C5   H5    single    0.930  0.020  1.080
 LEG  C2   C3    aromatic  1.386  0.020  1.386
 LEG  C2   H2    single    0.930  0.020  1.080
 LEG  C3   C4    aromatic  1.396  0.020  1.396
 LEG  C3   H3    single    0.930  0.020  1.080
 LEG  C4   C11   single    1.486  0.020  1.486
 LEG  C11  O13   double    1.218  0.020  1.218
 LEG  C11  C12   single    1.484  0.020  1.484
 LEG  C12  C33   double    1.331  0.020  1.331
 LEG  C12  H12   single    0.930  0.020  1.080
 LEG  C33  H331  single    0.930  0.020  1.080
 LEG  C33  H332  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
 LEG  H273  C27  H272  107.61  3.000
 LEG  H273  C27  H271  107.49  3.000
 LEG  H272  C27  H271  107.58  3.000
 LEG  H273  C27  C24   111.11  3.000
 LEG  H272  C27  C24   111.65  3.000
 LEG  H271  C27  C24   111.21  3.000
 LEG  H242  C24  H241  106.06  3.000
 LEG  H242  C24  C21   109.17  3.000
 LEG  H241  C24  C21   109.35  3.000
 LEG  H242  C24  C27   109.69  3.000
 LEG  H241  C24  C27   109.50  3.000
 LEG  C21   C24  C27   112.84  3.000
 LEG  H212  C21  H211  106.04  3.000
 LEG  H212  C21  C18   109.45  3.000
 LEG  H211  C21  C18   109.33  3.000
 LEG  H212  C21  C24   109.37  3.000
 LEG  H211  C21  C24   109.20  3.000
 LEG  C18   C21  C24   113.20  3.000
 LEG  H182  C18  H181  106.07  3.000
 LEG  H182  C18  C15   109.10  3.000
 LEG  H181  C18  C15   109.57  3.000
 LEG  H182  C18  C21   109.44  3.000
 LEG  H181  C18  C21   109.38  3.000
 LEG  C15   C18  C21   113.05  3.000
 LEG  H152  C15  H151  106.24  3.000
 LEG  H152  C15  C14   109.32  3.000
 LEG  H151  C15  C14   109.13  3.000
 LEG  H152  C15  C18   109.87  3.000
 LEG  H151  C15  C18   109.48  3.000
 LEG  C14   C15  C18   112.59  3.000
 LEG  H142  C14  H141  106.77  3.000
 LEG  H142  C14  C1    109.59  3.000
 LEG  H141  C14  C1    110.09  3.000
 LEG  H142  C14  C15   109.17  3.000
 LEG  H141  C14  C15   109.32  3.000
 LEG  C1    C14  C15   111.77  3.000
 LEG  C2    C1   C6    118.16  3.000
 LEG  C6    C1   C14   120.57  3.000
 LEG  C2    C1   C14   121.23  3.000
 LEG  H6    C6   C5    119.40  3.000
 LEG  H6    C6   C1    119.53  3.000
 LEG  C5    C6   C1    121.06  3.000
 LEG  H5    C5   C4    119.75  3.000
 LEG  H5    C5   C6    119.49  3.000
 LEG  C4    C5   C6    120.76  3.000
 LEG  H2    C2   C3    119.32  3.000
 LEG  H2    C2   C1    119.63  3.000
 LEG  C3    C2   C1    121.05  3.000
 LEG  H3    C3   C4    121.20  3.000
 LEG  H3    C3   C2    118.11  3.000
 LEG  C4    C3   C2    120.68  3.000
 LEG  C11   C4   C3    123.17  3.000
 LEG  C11   C4   C5    118.54  3.000
 LEG  C3    C4   C5    118.29  3.000
 LEG  C12   C11  O13   120.67  3.000
 LEG  C12   C11  C4    118.98  3.000
 LEG  O13   C11  C4    120.34  3.000
 LEG  H12   C12  C33   119.20  3.000
 LEG  H12   C12  C11   119.31  3.000
 LEG  C33   C12  C11   121.49  3.000
 LEG  H332  C33  H331  116.98  3.000
 LEG  H332  C33  C12   120.95  3.000
 LEG  H331  C33  C12   122.07  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
 LEG  CONST_01  C4    C3   C2   C1     0.00   0.0  0
 LEG  CONST_02  C4    C5   C6   C1     0.00   0.0  0
 LEG  CONST_03  C3    C2   C1   C6     0.00   0.0  0
 LEG  CONST_04  C3    C4   C5   C6     0.00   0.0  0
 LEG  CONST_05  C2    C1   C6   C5     0.00   0.0  0
 LEG  CONST_06  C2    C3   C4   C5     0.00   0.0  0
 LEG  CONST_07  C3    C2   C1   C14  180.00   0.0  0
 LEG  CONST_08  C5    C6   C1   C14  180.00   0.0  0
 LEG  CONST_09  C11   C4   C5   C6   180.00   0.0  0
 LEG  CONST_10  C11   C4   C3   C2   180.00   0.0  0
 LEG  CONST_11  H3    C3   C2   C1   180.00   0.0  0
 LEG  CONST_12  H5    C5   C6   C1   180.00   0.0  0
 LEG  CONST_13  H2    C2   C1   C6   180.00   0.0  0
 LEG  CONST_14  H6    C6   C1   C2   180.00   0.0  0
 LEG  Var_01    C2    C1   C14  C15   87.11  30.0  2
 LEG  Var_02    O13   C11  C4   C5    -9.44  30.0  2
 LEG  Var_03    C1    C14  C15  C18  174.88  30.0  3
 LEG  Var_04    C33   C12  C11  C4   174.07  30.0  2
 LEG  Var_05    C18   C21  C24  C27  179.13  30.0  3
 LEG  Var_06    C15   C18  C21  C24  177.06  30.0  3
 LEG  Var_07    C14   C15  C18  C21  179.36  30.0  3
 LEG  Var_08    H331  C33  C12  C11   -0.80   0.0  2
 LEG  Var_09    H271  C27  C24  C21   59.06  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
 LEG  plan-1  C14   0.020
 LEG  plan-1  C1    0.020
 LEG  plan-1  C6    0.020
 LEG  plan-1  C5    0.020
 LEG  plan-1  C2    0.020
 LEG  plan-1  C3    0.020
 LEG  plan-1  C4    0.020
 LEG  plan-1  C11   0.020
 LEG  plan-1  H2    0.020
 LEG  plan-1  H3    0.020
 LEG  plan-1  H5    0.020
 LEG  plan-1  H6    0.020
 LEG  plan-2  C4    0.020
 LEG  plan-2  C11   0.020
 LEG  plan-2  O13   0.020
 LEG  plan-2  C12   0.020
 LEG  plan-3  C11   0.020
 LEG  plan-3  C12   0.020
 LEG  plan-3  C33   0.020
 LEG  plan-3  H12   0.020
 LEG  plan-3  H331  0.020
 LEG  plan-3  H332  0.020

