# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 09:33:12 2022
#   Inital geometry file: a 68 line input string
#   Ligand name: 1-(4-ethylphenyl)propan-1-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(=O)c1ccc(CC)cc1
#
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
 I3E  I3E  1-(4-ethylphenyl)propan-1-one  ligand  26  12  .  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_I3E
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
 I3E  C1    C  CR6   0   0.127  -2.1731   0.0074   0.3223
 I3E  C2    C  CR16  0  -0.295  -1.5465   1.2501   0.2302
 I3E  C3    C  CR16  0  -0.248  -0.1707   1.3488   0.1267
 I3E  C4    C  CR6   0  -0.028   0.6252   0.2022   0.1057
 I3E  C5    C  CR16  0  -0.278   0.0012  -1.0425   0.1940
 I3E  C6    C  CR16  0  -0.285  -1.3766  -1.1354   0.3042
 I3E  C7    C  CH2   0  -0.503  -3.6692  -0.1007   0.3886
 I3E  C8    C  CH3   0  -0.656  -4.2824  -0.3034  -0.9964
 I3E  C9    C  C     0   0.378   2.1033   0.3453  -0.0055
 I3E  O9    O  O     0  -0.404   2.6158   1.4459  -0.0041
 I3E  C10   C  CH2   0  -0.581   2.9364  -0.9063  -0.1331
 I3E  C11   C  CH3   0  -0.658   4.4288  -0.6484  -0.2375
 I3E  H2    H  HCR6  0   0.253  -2.1477   2.1518   0.2438
 I3E  H3    H  HCR6  0   0.257   0.2904   2.3255   0.0594
 I3E  H5    H  HCR6  0   0.262   0.5859  -1.9529   0.1848
 I3E  H6    H  HCR6  0   0.254  -1.8390  -2.1126   0.3812
 I3E  H7    H  HCH2  0   0.244  -3.9491  -0.9367   1.0332
 I3E  H7A   H  HCH2  0   0.244  -4.0845   0.8010   0.8434
 I3E  H8    H  HCH3  0   0.228  -4.0536   0.5343  -1.6561
 I3E  H8A   H  HCH3  0   0.227  -3.9019  -1.2118  -1.4654
 I3E  H8B   H  HCH3  0   0.234  -5.3672  -0.3902  -0.9297
 I3E  H10   H  HCH2  0   0.268   2.7222  -1.5595   0.7185
 I3E  H11   H  HCH3  0   0.228   4.6727  -0.0264  -1.0981
 I3E  H11A  H  HCH3  0   0.229   4.8160  -0.1547   0.6532
 I3E  H13   H  HCH2  0   0.269   2.5807  -1.4582  -1.0090
 I3E  H14   H  HCH3  0   0.235   4.9602  -1.5927  -0.3502

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
 I3E  C1   C7    single    1.501  0.020  1.501
 I3E  C2   C1    aromatic  1.395  0.020  1.395
 I3E  C2   H2    single    0.930  0.020  1.080
 I3E  C3   C2    aromatic  1.383  0.020  1.383
 I3E  C3   H3    single    0.930  0.020  1.080
 I3E  C4   C3    aromatic  1.396  0.020  1.396
 I3E  C4   C5    aromatic  1.395  0.020  1.395
 I3E  C5   C6    aromatic  1.385  0.020  1.385
 I3E  C5   H5    single    0.930  0.020  1.080
 I3E  C6   C1    aromatic  1.393  0.020  1.393
 I3E  C6   H6    single    0.930  0.020  1.080
 I3E  C7   C8    single    1.528  0.020  1.528
 I3E  C7   H7    single    0.970  0.020  1.090
 I3E  C7   H7A   single    0.970  0.020  1.090
 I3E  C8   H8    single    0.970  0.020  1.090
 I3E  C8   H8A   single    0.970  0.020  1.090
 I3E  C8   H8B   single    0.970  0.020  1.090
 I3E  C9   C4    single    1.489  0.020  1.489
 I3E  O9   C9    double    1.214  0.020  1.214
 I3E  C10  C9    single    1.509  0.020  1.509
 I3E  C10  H10   single    0.970  0.020  1.090
 I3E  C11  C10   single    1.518  0.020  1.518
 I3E  C11  H11   single    0.970  0.020  1.090
 I3E  C11  H11A  single    0.970  0.020  1.090
 I3E  C10  H13   single    0.970  0.020  1.090
 I3E  C11  H14   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
 I3E  C7    C1   C6    120.75  3.000
 I3E  C6    C1   C2    118.24  3.000
 I3E  C7    C1   C2    120.97  3.000
 I3E  H2    C2   C3    119.55  3.000
 I3E  C3    C2   C1    121.02  3.000
 I3E  H2    C2   C1    119.43  3.000
 I3E  H3    C3   C4    119.83  3.000
 I3E  C4    C3   C2    120.64  3.000
 I3E  H3    C3   C2    119.53  3.000
 I3E  C9    C4   C5    122.30  3.000
 I3E  C9    C4   C3    119.22  3.000
 I3E  C5    C4   C3    118.48  3.000
 I3E  H5    C5   C6    118.79  3.000
 I3E  H5    C5   C4    120.56  3.000
 I3E  C6    C5   C4    120.65  3.000
 I3E  H6    C6   C5    119.37  3.000
 I3E  H6    C6   C1    119.66  3.000
 I3E  C5    C6   C1    120.97  3.000
 I3E  H7A   C7   H7    106.79  3.000
 I3E  H7A   C7   C8    109.54  3.000
 I3E  H7    C7   C8    109.30  3.000
 I3E  H7A   C7   C1    109.75  3.000
 I3E  H7    C7   C1    109.66  3.000
 I3E  C8    C7   C1    111.68  3.000
 I3E  H8B   C8   H8A   107.89  3.000
 I3E  H8B   C8   H8    107.87  3.000
 I3E  H8A   C8   H8    107.84  3.000
 I3E  H8B   C8   C7    110.75  3.000
 I3E  H8A   C8   C7    111.11  3.000
 I3E  H8    C8   C7    111.23  3.000
 I3E  C10   C9   O9    121.27  3.000
 I3E  C10   C9   C4    118.33  3.000
 I3E  O9    C9   C4    120.39  3.000
 I3E  H13   C10  H10   104.96  3.000
 I3E  H13   C10  C11   110.49  3.000
 I3E  H10   C10  C11   110.32  3.000
 I3E  H13   C10  C9    107.85  3.000
 I3E  C11   C10  C9    114.05  3.000
 I3E  H10   C10  C9    108.74  3.000
 I3E  H14   C11  H11A  107.70  3.000
 I3E  H14   C11  H11   107.70  3.000
 I3E  H11A  C11  H11   107.91  3.000
 I3E  H14   C11  C10   109.83  3.000
 I3E  H11A  C11  C10   111.72  3.000
 I3E  H11   C11  C10   111.80  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
 I3E  CONST_01  C4   C3   C2   C1     0.00   0.0  0
 I3E  CONST_02  C4   C5   C6   C1     0.00   0.0  0
 I3E  CONST_03  C5   C6   C1   C2     0.00   0.0  0
 I3E  CONST_04  C5   C4   C3   C2     0.00   0.0  0
 I3E  CONST_05  C6   C1   C2   C3     0.00   0.0  0
 I3E  CONST_06  C6   C5   C4   C3     0.00   0.0  0
 I3E  CONST_07  C9   C4   C3   C2   180.00   0.0  0
 I3E  CONST_08  C7   C1   C2   C3   180.00   0.0  0
 I3E  CONST_09  C7   C1   C6   C5   180.00   0.0  0
 I3E  CONST_10  C9   C4   C5   C6   180.00   0.0  0
 I3E  CONST_11  H3   C3   C2   C1   180.00   0.0  0
 I3E  CONST_12  H5   C5   C6   C1   180.00   0.0  0
 I3E  CONST_13  H6   C6   C1   C2   180.00   0.0  0
 I3E  CONST_14  H2   C2   C3   C4   180.00   0.0  0
 I3E  Var_01    C8   C7   C1   C2    93.49  30.0  2
 I3E  Var_02    O9   C9   C4   C3     4.00  30.0  2
 I3E  Var_03    C11  C10  C9   C4  -179.91  30.0  1
 I3E  Var_04    H8   C8   C7   C1   -60.63  30.0  3
 I3E  Var_05    H11  C11  C10  C9   -59.16  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
 I3E  plan-1  C1   0.020
 I3E  plan-1  C2   0.020
 I3E  plan-1  C3   0.020
 I3E  plan-1  C4   0.020
 I3E  plan-1  C5   0.020
 I3E  plan-1  C6   0.020
 I3E  plan-1  C7   0.020
 I3E  plan-1  C9   0.020
 I3E  plan-1  H2   0.020
 I3E  plan-1  H3   0.020
 I3E  plan-1  H5   0.020
 I3E  plan-1  H6   0.020
 I3E  plan-2  C4   0.020
 I3E  plan-2  C9   0.020
 I3E  plan-2  O9   0.020
 I3E  plan-2  C10  0.020

