# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 02:41:23 2020
#   Inital geometry file: a 58 line input string
#   Ligand name: 4-ethylbenzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCc1ccc(cc1)C(O)=O
#
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
 EGM  EGM  '4-ethylbenzoic acid      '  ligand  20  11  .  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_EGM
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
 EGM  O2   O  O      0  -0.597   3.0837  -1.1783   0.1699
 EGM  C7   C  C      0   0.392   2.5408  -0.0582   0.1016
 EGM  O1   O  OC    -1  -0.596   3.1109   1.0492   0.1515
 EGM  C5   C  CR6    0  -0.117   1.0270  -0.0408  -0.0587
 EGM  C6   C  CR16   0  -0.275   0.2978  -1.2261  -0.1133
 EGM  C1   C  CR16   0  -0.299  -1.0819  -1.2104  -0.2591
 EGM  C2   C  CR6    0   0.117  -1.7798  -0.0082  -0.3555
 EGM  C8   C  CH2    0  -0.500  -3.2795   0.0098  -0.4586
 EGM  C9   C  CH3    0  -0.654  -3.9447   0.0429   0.9168
 EGM  C3   C  CR16   0  -0.298  -1.0495   1.1774  -0.3038
 EGM  C4   C  CR16   0  -0.275   0.3300   1.1611  -0.1568
 EGM  H2   H  HCR6   0   0.238   0.8188  -2.1721  -0.0423
 EGM  H3   H  HCR6   0   0.237  -1.6275  -2.1471  -0.3030
 EGM  H4   H  HCH2   0   0.236  -3.6006   0.8806  -1.0349
 EGM  H5   H  HCH2   0   0.236  -3.6243  -0.8708  -1.0056
 EGM  H6   H  HCH3   0   0.224  -3.6705  -0.8325   1.5066
 EGM  H7   H  HCH3   0   0.224  -3.6424   0.9291   1.4765
 EGM  H8   H  HCH3   0   0.229  -5.0315   0.0581   0.8255
 EGM  H9   H  HCR6   0   0.237  -1.5691   2.1264  -0.3831
 EGM  H10  H  HCR6   0   0.238   0.8764   2.0947  -0.1203

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
 EGM  C9  C8   single    1.528  0.020  1.528
 EGM  C8  C2   single    1.503  0.020  1.503
 EGM  C3  C4   aromatic  1.387  0.020  1.387
 EGM  C3  C2   aromatic  1.393  0.020  1.393
 EGM  C4  C5   aromatic  1.393  0.020  1.393
 EGM  C2  C1   aromatic  1.393  0.020  1.393
 EGM  O2  C7   deloc     1.247  0.020  1.247
 EGM  C5  C6   aromatic  1.393  0.020  1.393
 EGM  C5  C7   single    1.522  0.020  1.522
 EGM  C1  C6   aromatic  1.387  0.020  1.387
 EGM  C7  O1   deloc     1.247  0.020  1.247
 EGM  C6  H2   single    0.930  0.020  1.080
 EGM  C1  H3   single    0.930  0.020  1.080
 EGM  C8  H4   single    0.970  0.020  1.090
 EGM  C8  H5   single    0.970  0.020  1.090
 EGM  C9  H6   single    0.970  0.020  1.090
 EGM  C9  H7   single    0.970  0.020  1.090
 EGM  C9  H8   single    0.970  0.020  1.090
 EGM  C3  H9   single    0.930  0.020  1.080
 EGM  C4  H10  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
 EGM  C5   C7  O1  116.67  3.000
 EGM  O1   C7  O2  126.64  3.000
 EGM  C5   C7  O2  116.69  3.000
 EGM  C4   C5  C6  118.01  3.000
 EGM  C6   C5  C7  121.00  3.000
 EGM  C4   C5  C7  120.99  3.000
 EGM  H2   C6  C1  119.70  3.000
 EGM  H2   C6  C5  119.29  3.000
 EGM  C1   C6  C5  121.01  3.000
 EGM  H3   C1  C2  119.36  3.000
 EGM  H3   C1  C6  119.64  3.000
 EGM  C2   C1  C6  121.00  3.000
 EGM  C3   C2  C8  121.01  3.000
 EGM  C3   C2  C1  117.97  3.000
 EGM  C8   C2  C1  120.98  3.000
 EGM  H5   C8  H4  106.60  3.000
 EGM  H5   C8  C9  109.31  3.000
 EGM  H4   C8  C9  109.25  3.000
 EGM  H5   C8  C2  109.84  3.000
 EGM  H4   C8  C2  109.81  3.000
 EGM  C9   C8  C2  111.89  3.000
 EGM  H8   C9  H7  107.93  3.000
 EGM  H8   C9  H6  107.87  3.000
 EGM  H7   C9  H6  107.75  3.000
 EGM  H8   C9  C8  111.02  3.000
 EGM  H7   C9  C8  111.02  3.000
 EGM  H6   C9  C8  111.09  3.000
 EGM  H9   C3  C4  119.62  3.000
 EGM  H9   C3  C2  119.38  3.000
 EGM  C4   C3  C2  121.00  3.000
 EGM  H10  C4  C3  119.70  3.000
 EGM  H10  C4  C5  119.30  3.000
 EGM  C3   C4  C5  121.01  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
 EGM  CONST_01  C2   C3  C4  C5     0.00   0.0  0
 EGM  CONST_02  C2   C1  C6  C5     0.00   0.0  0
 EGM  CONST_03  C3   C4  C5  C6     0.00   0.0  0
 EGM  CONST_04  C3   C2  C1  C6     0.00   0.0  0
 EGM  CONST_05  C4   C3  C2  C1     0.00   0.0  0
 EGM  CONST_06  C4   C5  C6  C1     0.00   0.0  0
 EGM  CONST_07  C3   C4  C5  C7   180.00   0.0  0
 EGM  CONST_08  C1   C6  C5  C7   180.00   0.0  0
 EGM  CONST_09  C8   C2  C1  C6   180.00   0.0  0
 EGM  CONST_10  C4   C3  C2  C8   180.00   0.0  0
 EGM  CONST_11  H9   C3  C4  C5   180.00   0.0  0
 EGM  CONST_12  H3   C1  C6  C5   180.00   0.0  0
 EGM  CONST_13  H10  C4  C5  C6   180.00   0.0  0
 EGM  CONST_14  H2   C6  C1  C2   180.00   0.0  0
 EGM  Var_01    C4   C5  C7  O2  -179.39  30.0  2
 EGM  Var_02    C9   C8  C2  C1    88.74  30.0  2
 EGM  Var_03    H6   C9  C8  C2   -60.09  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
 EGM  plan-1  C7   0.020
 EGM  plan-1  C5   0.020
 EGM  plan-1  C6   0.020
 EGM  plan-1  C1   0.020
 EGM  plan-1  C2   0.020
 EGM  plan-1  C8   0.020
 EGM  plan-1  C3   0.020
 EGM  plan-1  C4   0.020
 EGM  plan-1  H2   0.020
 EGM  plan-1  H3   0.020
 EGM  plan-1  H9   0.020
 EGM  plan-1  H10  0.020
 EGM  plan-2  O2   0.020
 EGM  plan-2  C7   0.020
 EGM  plan-2  O1   0.020
 EGM  plan-2  C5   0.020

