# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 08:39:26 2020
#   Inital geometry file: a 70 line input string
#   Ligand name: methyl 2,4,6-trimethylbenzoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)c1c(C)cc(C)cc1C
#
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
 6L3  6L3  'methyl 2,4,6-trimethylbenzoate'  ligand  27  13  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_6L3
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
 6L3  C    C  CH3   0  -0.737   0.3204  -2.4283  -0.0274
 6L3  H1   H  HCH3  0   0.255   0.8360  -2.6004   0.9178
 6L3  H2   H  HCH3  0   0.243   1.0697  -2.4673  -0.8191
 6L3  H3   H  HCH3  0   0.251  -0.3615  -3.2629  -0.1837
 6L3  C1   C  CR6   0   0.146  -0.4390  -1.1299  -0.0164
 6L3  C2   C  CR6   0  -0.106   0.1926   0.1149  -0.1386
 6L3  C3   C  CR6   0   0.140  -0.5492   1.3012  -0.1382
 6L3  C4   C  CR16  0  -0.382  -1.9304   1.2206   0.0070
 6L3  C5   C  CR6   0   0.143  -2.5861   0.0014   0.1238
 6L3  C6   C  CR16  0  -0.376  -1.8231  -1.1610   0.1048
 6L3  C7   C  CH3   0  -0.739   0.0959   2.6532  -0.2667
 6L3  C8   C  CH3   0  -0.726  -4.0795  -0.0670   0.2459
 6L3  C9   C  C     0   0.473   1.6710   0.1923  -0.3100
 6L3  O2   O  O     0  -0.437   2.2201   0.7069  -1.2532
 6L3  O1   O  O2    0  -0.440   2.3196  -0.3608   0.7027
 6L3  C11  C  CH3   0  -0.424   3.7471  -0.3874   0.6380
 6L3  H4   H  HCR6  0   0.244  -2.5089   2.1374   0.0316
 6L3  H5   H  HCR6  0   0.244  -2.3182  -2.1221   0.1910
 6L3  H6   H  HCH3  0   0.254   0.4704   2.8247  -1.2760
 6L3  H7   H  HCH3  0   0.250  -0.6242   3.4394  -0.0455
 6L3  H8   H  HCH3  0   0.244   0.9370   2.7771   0.4164
 6L3  H9   H  HCH3  0   0.251  -4.5345  -0.3480  -0.7061
 6L3  H10  H  HCH3  0   0.246  -4.3861  -0.8130   0.9793
 6L3  H11  H  HCH3  0   0.246  -4.5028   0.8925   0.5402
 6L3  H12  H  HCH3  0   0.241   4.0958  -0.9490  -0.2286
 6L3  H13  H  HCH3  0   0.241   4.1603   0.6201   0.6042
 6L3  H14  H  HCH3  0   0.253   4.0766  -0.8826   1.5463

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
 6L3  C    H1   single    0.970  0.020  1.090
 6L3  C    H2   single    0.970  0.020  1.090
 6L3  C    H3   single    0.970  0.020  1.090
 6L3  C    C1   single    1.504  0.020  1.504
 6L3  C1   C2   aromatic  1.401  0.020  1.401
 6L3  C2   C3   aromatic  1.399  0.020  1.399
 6L3  C3   C4   aromatic  1.391  0.020  1.391
 6L3  C4   C5   aromatic  1.389  0.020  1.389
 6L3  C5   C6   aromatic  1.391  0.020  1.391
 6L3  C6   C1   aromatic  1.390  0.020  1.390
 6L3  C3   C7   single    1.504  0.020  1.504
 6L3  C5   C8   single    1.500  0.020  1.500
 6L3  C2   C9   single    1.490  0.020  1.490
 6L3  C9   O2   double    1.207  0.020  1.207
 6L3  C9   O1   single    1.324  0.020  1.324
 6L3  O1   C11  single    1.429  0.020  1.429
 6L3  C4   H4   single    0.930  0.020  1.080
 6L3  C6   H5   single    0.930  0.020  1.080
 6L3  C7   H6   single    0.970  0.020  1.090
 6L3  C7   H7   single    0.970  0.020  1.090
 6L3  C7   H8   single    0.970  0.020  1.090
 6L3  C8   H9   single    0.970  0.020  1.090
 6L3  C8   H10  single    0.970  0.020  1.090
 6L3  C8   H11  single    0.970  0.020  1.090
 6L3  C11  H12  single    0.970  0.020  1.090
 6L3  C11  H13  single    0.970  0.020  1.090
 6L3  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
 6L3  C1   C    H3   110.27  3.000
 6L3  C1   C    H2   112.52  3.000
 6L3  H3   C    H2   107.38  3.000
 6L3  C1   C    H1   111.63  3.000
 6L3  H3   C    H1   107.42  3.000
 6L3  H2   C    H1   107.38  3.000
 6L3  C6   C1   C2   118.45  3.000
 6L3  C6   C1   C    118.96  3.000
 6L3  C2   C1   C    122.59  3.000
 6L3  C9   C2   C3   118.81  3.000
 6L3  C9   C2   C1   120.22  3.000
 6L3  C3   C2   C1   120.95  3.000
 6L3  C7   C3   C4   119.15  3.000
 6L3  C7   C3   C2   122.34  3.000
 6L3  C4   C3   C2   118.51  3.000
 6L3  H4   C4   C5   119.23  3.000
 6L3  H4   C4   C3   118.89  3.000
 6L3  C5   C4   C3   121.89  3.000
 6L3  C8   C5   C6   120.62  3.000
 6L3  C8   C5   C4   121.12  3.000
 6L3  C6   C5   C4   118.26  3.000
 6L3  H5   C6   C5   119.29  3.000
 6L3  H5   C6   C1   118.77  3.000
 6L3  C5   C6   C1   121.94  3.000
 6L3  H8   C7   H7   107.51  3.000
 6L3  H8   C7   H6   107.29  3.000
 6L3  H7   C7   H6   107.56  3.000
 6L3  H8   C7   C3   112.30  3.000
 6L3  H7   C7   C3   110.37  3.000
 6L3  H6   C7   C3   111.59  3.000
 6L3  H11  C8   H10  108.17  3.000
 6L3  H11  C8   H9   107.48  3.000
 6L3  H10  C8   H9   107.05  3.000
 6L3  H11  C8   C5   111.64  3.000
 6L3  H10  C8   C5   111.47  3.000
 6L3  H9   C8   C5   110.83  3.000
 6L3  O1   C9   O2   123.59  3.000
 6L3  O1   C9   C2   112.11  3.000
 6L3  O2   C9   C2   124.30  3.000
 6L3  C11  O1   C9   117.55  3.000
 6L3  H14  C11  H13  109.42  3.000
 6L3  H14  C11  H12  109.46  3.000
 6L3  H13  C11  H12  109.30  3.000
 6L3  H14  C11  O1   105.89  3.000
 6L3  H13  C11  O1   111.28  3.000
 6L3  H12  C11  O1   111.42  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
 6L3  CONST_01  C4   C3   C2  C1    0.00   0.0  0
 6L3  CONST_02  C4   C5   C6  C1    0.00   0.0  0
 6L3  CONST_03  C5   C6   C1  C2    0.00   0.0  0
 6L3  CONST_04  C5   C4   C3  C2    0.00   0.0  0
 6L3  CONST_05  C6   C1   C2  C3    0.00   0.0  0
 6L3  CONST_06  C6   C5   C4  C3    0.00   0.0  0
 6L3  CONST_07  C3   C2   C1  C   180.00   0.0  0
 6L3  CONST_08  C5   C6   C1  C   180.00   0.0  0
 6L3  CONST_09  C7   C3   C2  C1  180.00   0.0  0
 6L3  CONST_10  C8   C5   C6  C1  180.00   0.0  0
 6L3  CONST_11  C8   C5   C4  C3  180.00   0.0  0
 6L3  CONST_12  C9   C2   C3  C4  180.00   0.0  0
 6L3  CONST_13  C7   C3   C4  C5  180.00   0.0  0
 6L3  CONST_14  C9   C2   C1  C6  180.00   0.0  0
 6L3  CONST_15  H5   C6   C1  C2  180.00   0.0  0
 6L3  CONST_16  H4   C4   C3  C2  180.00   0.0  0
 6L3  Var_01    O2   C9   C2  C1  121.09  30.0  2
 6L3  Var_02    C2   C1   C   H1   75.52  30.0  2
 6L3  Var_03    H6   C7   C3  C2   71.76  30.0  2
 6L3  Var_04    H9   C8   C5  C4  101.94  30.0  2
 6L3  Var_05    H12  C11  O1  C9  -60.60  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
 6L3  plan-1  C   0.020
 6L3  plan-1  C1  0.020
 6L3  plan-1  C2  0.020
 6L3  plan-1  C3  0.020
 6L3  plan-1  C4  0.020
 6L3  plan-1  C5  0.020
 6L3  plan-1  C6  0.020
 6L3  plan-1  C7  0.020
 6L3  plan-1  C8  0.020
 6L3  plan-1  C9  0.020
 6L3  plan-1  H4  0.020
 6L3  plan-1  H5  0.020
 6L3  plan-2  C2  0.020
 6L3  plan-2  C9  0.020
 6L3  plan-2  O2  0.020
 6L3  plan-2  O1  0.020

