# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 09:32:16 2022
#   Inital geometry file: a 56 line input string
#   Ligand name: 1-phenylpropan-1-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(=O)c1ccccc1
#
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
 I1E  I1E  '1-phenylpropan-1-one     '  ligand  20  10  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_I1E
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
 I1E  C1   C  CR16  0  -0.294  -0.7857   1.1779   0.0398
 I1E  C2   C  CR16  0  -0.237  -2.1595   1.3712   0.0431
 I1E  C3   C  CR16  0  -0.249  -3.0137   0.2774   0.0202
 I1E  C4   C  CR16  0  -0.240  -2.4909  -1.0106  -0.0051
 I1E  C5   C  CR16  0  -0.264  -1.1197  -1.2029  -0.0068
 I1E  C6   C  CR6   0  -0.008  -0.2506  -0.1099   0.0152
 I1E  C7   C  C     0   0.382   1.2214  -0.3547   0.0123
 I1E  O7   O  O     0  -0.400   1.6534  -1.4886   0.0296
 I1E  C8   C  CH2   0  -0.582   2.1467   0.8355  -0.0156
 I1E  C9   C  CH3   0  -0.657   3.6205   0.4727  -0.0272
 I1E  H1   H  HCR6  0   0.264  -0.1375   2.0435   0.0577
 I1E  H2   H  HCR6  0   0.265  -2.5613   2.3756   0.0639
 I1E  H3   H  HCR6  0   0.266  -4.0857   0.4265   0.0220
 I1E  H4   H  HCR6  0   0.264  -3.1555  -1.8640  -0.0249
 I1E  H5   H  HCR6  0   0.260  -0.7190  -2.2078  -0.0265
 I1E  H8   H  HCH2  0   0.269   1.8975   1.4476  -0.8880
 I1E  H7   H  HCH2  0   0.269   1.9196   1.4712   0.8463
 I1E  H9   H  HCH3  0   0.235   4.2234   1.3799  -0.0484
 I1E  H9A  H  HCH3  0   0.229   3.9057  -0.0921   0.8599
 I1E  H10  H  HCH3  0   0.229   3.8850  -0.1199  -0.9023

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
 I1E  C1  C2   aromatic  1.387  0.020  1.387
 I1E  C3  C2   aromatic  1.388  0.020  1.388
 I1E  C4  C3   aromatic  1.390  0.020  1.390
 I1E  C5  C4   aromatic  1.385  0.020  1.385
 I1E  C5  C6   aromatic  1.397  0.020  1.397
 I1E  C6  C1   aromatic  1.395  0.020  1.395
 I1E  C7  C6   single    1.492  0.020  1.492
 I1E  C7  O7   double    1.213  0.020  1.213
 I1E  C8  C7   single    1.508  0.020  1.508
 I1E  C9  C8   single    1.518  0.020  1.518
 I1E  C1  H1   single    0.930  0.020  1.080
 I1E  C2  H2   single    0.930  0.020  1.080
 I1E  C3  H3   single    0.930  0.020  1.080
 I1E  C4  H4   single    0.930  0.020  1.080
 I1E  C5  H5   single    0.930  0.020  1.080
 I1E  C8  H8   single    0.970  0.020  1.090
 I1E  C8  H7   single    0.970  0.020  1.090
 I1E  C9  H9   single    0.970  0.020  1.090
 I1E  C9  H9A  single    0.970  0.020  1.090
 I1E  C9  H10  single    0.970  0.020  1.090

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
 I1E  H1   C1  C6   120.62  3.000
 I1E  H1   C1  C2   118.81  3.000
 I1E  C6   C1  C2   120.57  3.000
 I1E  H2   C2  C3   120.22  3.000
 I1E  H2   C2  C1   119.81  3.000
 I1E  C3   C2  C1   119.97  3.000
 I1E  H3   C3  C4   120.00  3.000
 I1E  H3   C3  C2   120.07  3.000
 I1E  C4   C3  C2   119.93  3.000
 I1E  H4   C4  C5   119.92  3.000
 I1E  H4   C4  C3   120.01  3.000
 I1E  C5   C4  C3   120.07  3.000
 I1E  H5   C5  C6   119.77  3.000
 I1E  H5   C5  C4   119.72  3.000
 I1E  C6   C5  C4   120.50  3.000
 I1E  C7   C6  C5   119.04  3.000
 I1E  C7   C6  C1   122.00  3.000
 I1E  C5   C6  C1   118.95  3.000
 I1E  C8   C7  O7   121.29  3.000
 I1E  C8   C7  C6   118.42  3.000
 I1E  O7   C7  C6   120.29  3.000
 I1E  H7   C8  H8   104.80  3.000
 I1E  H7   C8  C9   110.26  3.000
 I1E  H8   C8  C9   110.40  3.000
 I1E  H7   C8  C7   108.45  3.000
 I1E  H8   C8  C7   108.45  3.000
 I1E  C9   C8  C7   114.04  3.000
 I1E  H10  C9  H9A  107.96  3.000
 I1E  H10  C9  H9   107.64  3.000
 I1E  H9A  C9  H9   107.62  3.000
 I1E  H10  C9  C8   111.83  3.000
 I1E  H9A  C9  C8   111.83  3.000
 I1E  H9   C9  C8   109.78  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
 I1E  CONST_01  C4  C3  C2  C1     0.00   0.0  0
 I1E  CONST_02  C4  C5  C6  C1     0.00   0.0  0
 I1E  CONST_03  C5  C6  C1  C2     0.00   0.0  0
 I1E  CONST_04  C5  C4  C3  C2     0.00   0.0  0
 I1E  CONST_05  C6  C1  C2  C3     0.00   0.0  0
 I1E  CONST_06  C6  C5  C4  C3     0.00   0.0  0
 I1E  CONST_07  C7  C6  C1  C2   180.00   0.0  0
 I1E  CONST_08  C7  C6  C5  C4   180.00   0.0  0
 I1E  CONST_09  H3  C3  C2  C1   180.00   0.0  0
 I1E  CONST_10  H5  C5  C6  C1   180.00   0.0  0
 I1E  CONST_11  H4  C4  C3  C2   180.00   0.0  0
 I1E  CONST_12  H1  C1  C2  C3   180.00   0.0  0
 I1E  CONST_13  H2  C2  C3  C4   180.00   0.0  0
 I1E  Var_01    O7  C7  C6  C1   177.86  30.0  2
 I1E  Var_02    C9  C8  C7  C6  -179.54  30.0  1
 I1E  Var_03    H9  C9  C8  C7   179.94  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
 I1E  plan-1  C1  0.020
 I1E  plan-1  C2  0.020
 I1E  plan-1  C3  0.020
 I1E  plan-1  C4  0.020
 I1E  plan-1  C5  0.020
 I1E  plan-1  C6  0.020
 I1E  plan-1  C7  0.020
 I1E  plan-1  H1  0.020
 I1E  plan-1  H2  0.020
 I1E  plan-1  H3  0.020
 I1E  plan-1  H4  0.020
 I1E  plan-1  H5  0.020
 I1E  plan-2  C6  0.020
 I1E  plan-2  C7  0.020
 I1E  plan-2  O7  0.020
 I1E  plan-2  C8  0.020

