# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 14:46:40 2022
#   Inital geometry file: a 52 line input string
#   Ligand name: 4-methylbenzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(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
 4MA  4MA  '4-methylbenzoic acid     '  ligand  17  10  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_4MA
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
 4MA  O1   O  OC    -1  -0.596  -2.7505  -1.0237   0.0309
 4MA  C7   C  C      0   0.392  -2.1682   0.0785   0.0233
 4MA  O2   O  O      0  -0.597  -2.7047   1.2036   0.0225
 4MA  C1   C  CR6    0  -0.116  -0.6463   0.0469   0.0160
 4MA  C2   C  CR16   0  -0.276   0.0470  -1.1606   0.0137
 4MA  C3   C  CR16   0  -0.290   1.4344  -1.1896   0.0061
 4MA  C4   C  CR6    0   0.087   2.1778  -0.0111   0.0029
 4MA  C8   C  CH3    0  -0.720   3.6784  -0.0398   0.0284
 4MA  C5   C  CR16   0  -0.288   1.4830   1.1975   0.0000
 4MA  C6   C  CR16   0  -0.276   0.0962   1.2256   0.0076
 4MA  H2   H  HCR6   0   0.239  -0.5077  -2.0902   0.0154
 4MA  H3   H  HCR6   0   0.238   1.9493  -2.1440  -0.0001
 4MA  H81  H  HCH3   0   0.246   4.0526   0.0190   1.0530
 4MA  H82  H  HCH3   0   0.241   4.0700  -0.9594  -0.4058
 4MA  H83  H  HCH3   0   0.241   4.1050   0.8014  -0.5178
 4MA  H5   H  HCR6   0   0.238   2.0371   2.1298  -0.0102
 4MA  H6   H  HCR6   0   0.238  -0.4197   2.1771   0.0039

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
 4MA  O1  C7   deloc     1.247  0.020  1.247
 4MA  C7  O2   deloc     1.247  0.020  1.247
 4MA  C7  C1   single    1.522  0.020  1.522
 4MA  C1  C2   aromatic  1.392  0.020  1.392
 4MA  C1  C6   aromatic  1.393  0.020  1.393
 4MA  C2  C3   aromatic  1.388  0.020  1.388
 4MA  C2  H2   single    0.930  0.020  1.080
 4MA  C3  C4   aromatic  1.393  0.020  1.393
 4MA  C3  H3   single    0.930  0.020  1.080
 4MA  C4  C8   single    1.501  0.020  1.501
 4MA  C4  C5   aromatic  1.394  0.020  1.394
 4MA  C8  H81  single    0.970  0.020  1.090
 4MA  C8  H82  single    0.970  0.020  1.090
 4MA  C8  H83  single    0.970  0.020  1.090
 4MA  C5  C6   aromatic  1.387  0.020  1.387
 4MA  C5  H5   single    0.930  0.020  1.080
 4MA  C6  H6   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
 4MA  C1   C7  O2   116.68  3.000
 4MA  C1   C7  O1   116.67  3.000
 4MA  O2   C7  O1   126.66  3.000
 4MA  C6   C1  C2   117.93  3.000
 4MA  C6   C1  C7   121.02  3.000
 4MA  C2   C1  C7   121.05  3.000
 4MA  H2   C2  C3   119.63  3.000
 4MA  H2   C2  C1   119.31  3.000
 4MA  C3   C2  C1   121.06  3.000
 4MA  H3   C3  C4   119.41  3.000
 4MA  H3   C3  C2   119.54  3.000
 4MA  C4   C3  C2   121.05  3.000
 4MA  C5   C4  C8   120.99  3.000
 4MA  C5   C4  C3   117.86  3.000
 4MA  C8   C4  C3   121.14  3.000
 4MA  H83  C8  H82  108.12  3.000
 4MA  H83  C8  H81  107.12  3.000
 4MA  H82  C8  H81  107.23  3.000
 4MA  H83  C8  C4   111.59  3.000
 4MA  H82  C8  C4   111.63  3.000
 4MA  H81  C8  C4   110.94  3.000
 4MA  H5   C5  C6   119.57  3.000
 4MA  H5   C5  C4   119.38  3.000
 4MA  C6   C5  C4   121.05  3.000
 4MA  H6   C6  C5   119.62  3.000
 4MA  H6   C6  C1   119.32  3.000
 4MA  C5   C6  C1   121.05  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
 4MA  CONST_01  C4   C3  C2  C1    0.00   0.0  0
 4MA  CONST_02  C4   C5  C6  C1    0.00   0.0  0
 4MA  CONST_03  C5   C6  C1  C2    0.00   0.0  0
 4MA  CONST_04  C5   C4  C3  C2    0.00   0.0  0
 4MA  CONST_05  C6   C1  C2  C3    0.00   0.0  0
 4MA  CONST_06  C6   C5  C4  C3    0.00   0.0  0
 4MA  CONST_07  C3   C2  C1  C7  180.00   0.0  0
 4MA  CONST_08  C5   C6  C1  C7  180.00   0.0  0
 4MA  CONST_09  C8   C4  C3  C2  180.00   0.0  0
 4MA  CONST_10  C6   C5  C4  C8  180.00   0.0  0
 4MA  CONST_11  H3   C3  C2  C1  180.00   0.0  0
 4MA  CONST_12  H5   C5  C6  C1  180.00   0.0  0
 4MA  CONST_13  H6   C6  C1  C2  180.00   0.0  0
 4MA  CONST_14  H2   C2  C3  C4  180.00   0.0  0
 4MA  Var_01    C2   C1  C7  O1    0.19  30.0  2
 4MA  Var_02    H81  C8  C4  C3  -92.97  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
 4MA  plan-1  C7  0.020
 4MA  plan-1  C1  0.020
 4MA  plan-1  C2  0.020
 4MA  plan-1  C3  0.020
 4MA  plan-1  C4  0.020
 4MA  plan-1  C8  0.020
 4MA  plan-1  C5  0.020
 4MA  plan-1  C6  0.020
 4MA  plan-1  H2  0.020
 4MA  plan-1  H3  0.020
 4MA  plan-1  H5  0.020
 4MA  plan-1  H6  0.020
 4MA  plan-2  O1  0.020
 4MA  plan-2  C7  0.020
 4MA  plan-2  O2  0.020
 4MA  plan-2  C1  0.020

