# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 31 11:42:19 2020
#   Inital geometry file: a 82 line input string
#   Ligand name: 3-(3,4,5-trimethoxyphenyl)propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(CCC(O)=O)cc(OC)c1OC
#
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
 3LF  3LF  '3-(3,4,5-trimethoxyphenyl)propanoic acid'  ligand  32  17  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_3LF
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
 3LF  C    C  C      0   0.414   4.4822  -0.1479   0.1867
 3LF  O    O  OC    -1  -0.630   5.1898  -0.3300   1.1995
 3LF  C1   C  CH2    0  -0.576   2.9615  -0.1360   0.4278
 3LF  C2   C  CH2    0  -0.500   2.1029   0.0658  -0.8179
 3LF  C3   C  CR6    0   0.162   0.6344   0.0598  -0.4911
 3LF  C4   C  CR16   0  -0.482  -0.0550   1.2570  -0.3392
 3LF  O4   O  O      0  -0.607   4.8887   0.0241  -0.9790
 3LF  C5   C  CR6    0   0.345  -1.4044   1.2515   0.0124
 3LF  C6   C  CH3    0  -0.436  -1.5364   3.6179  -0.0033
 3LF  C7   C  CR6    0   0.153  -2.0659   0.0404   0.2246
 3LF  C8   C  CH3    0  -0.407  -4.2953   0.0039  -0.4769
 3LF  C9   C  CR6    0   0.342  -1.3727  -1.1625   0.0614
 3LF  C10  C  CH3    0  -0.436  -1.4448  -3.5294   0.1546
 3LF  C11  C  CR16   0  -0.470  -0.0259  -1.1489  -0.2924
 3LF  H1   H  HCH2   0   0.228   2.6823  -1.0752   0.9171
 3LF  H2   H  HCH2   0   0.229   2.7342   0.6465   1.1604
 3LF  H4   H  HCH2   0   0.228   2.3693   1.0105  -1.2954
 3LF  H3   H  HCH2   0   0.228   2.3209  -0.7211  -1.5434
 3LF  H5   H  HCR6   0   0.267   0.4710   2.1882  -0.5041
 3LF  H7   H  HCH3   0   0.227  -1.1571   3.7471  -1.0203
 3LF  H8   H  HCH3   0   0.259  -2.3055   4.3646   0.1792
 3LF  H6   H  HCH3   0   0.227  -0.7165   3.7801   0.7012
 3LF  H11  H  HCH3   0   0.234  -5.2956   0.0001  -0.0469
 3LF  H10  H  HCH3   0   0.219  -4.1957   0.8830  -1.1180
 3LF  H9   H  HCH3   0   0.219  -4.1774  -0.8926  -1.0909
 3LF  H12  H  HCH3   0   0.227  -1.0620  -3.6976  -0.8553
 3LF  H13  H  HCH3   0   0.227  -0.6203  -3.6348   0.8646
 3LF  H14  H  HCH3   0   0.259  -2.1937  -4.2864   0.3748
 3LF  H15  H  HCR6   0   0.267   0.5237  -2.0726  -0.4204
 3LF  O3   O  O2     0  -0.466  -2.0923  -2.2794   0.2762
 3LF  O1   O  O2     0  -0.466  -2.1511   2.3588   0.1791
 3LF  O2   O  O2     0  -0.483  -3.3737   0.0303   0.6032

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
 3LF  O    C    deloc     1.249  0.020  1.249
 3LF  O4   C    deloc     1.246  0.020  1.246
 3LF  C    C1   single    1.540  0.020  1.540
 3LF  C1   C2   single    1.526  0.020  1.526
 3LF  C10  O3   single    1.413  0.020  1.413
 3LF  C2   C3   single    1.504  0.020  1.504
 3LF  C11  C3   aromatic  1.392  0.020  1.392
 3LF  C11  C9   aromatic  1.393  0.020  1.393
 3LF  O3   C9   single    1.346  0.020  1.346
 3LF  C3   C4   aromatic  1.390  0.020  1.390
 3LF  C9   C7   aromatic  1.398  0.020  1.398
 3LF  C4   C5   aromatic  1.394  0.020  1.394
 3LF  C7   C5   aromatic  1.396  0.020  1.396
 3LF  C7   O2   single    1.362  0.020  1.362
 3LF  C5   O1   single    1.346  0.020  1.346
 3LF  O2   C8   single    1.420  0.020  1.420
 3LF  O1   C6   single    1.413  0.020  1.413
 3LF  C1   H1   single    0.970  0.020  1.090
 3LF  C1   H2   single    0.970  0.020  1.090
 3LF  C2   H4   single    0.970  0.020  1.090
 3LF  C2   H3   single    0.970  0.020  1.090
 3LF  C4   H5   single    0.930  0.020  1.080
 3LF  C6   H7   single    0.970  0.020  1.090
 3LF  C6   H8   single    0.970  0.020  1.090
 3LF  C6   H6   single    0.970  0.020  1.090
 3LF  C8   H11  single    0.970  0.020  1.090
 3LF  C8   H10  single    0.970  0.020  1.090
 3LF  C8   H9   single    0.970  0.020  1.090
 3LF  C10  H12  single    0.970  0.020  1.090
 3LF  C10  H13  single    0.970  0.020  1.090
 3LF  C10  H14  single    0.970  0.020  1.090
 3LF  C11  H15  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
 3LF  O4   C    C1   117.87  3.000
 3LF  C1   C    O    115.70  3.000
 3LF  O4   C    O    126.42  3.000
 3LF  H2   C1   H1   105.12  3.000
 3LF  H2   C1   C2   109.54  3.000
 3LF  H1   C1   C2   109.55  3.000
 3LF  H2   C1   C    108.37  3.000
 3LF  H1   C1   C    108.37  3.000
 3LF  C2   C1   C    115.39  3.000
 3LF  H3   C2   H4   106.51  3.000
 3LF  H3   C2   C3   109.65  3.000
 3LF  H4   C2   C3   109.68  3.000
 3LF  H3   C2   C1   109.54  3.000
 3LF  H4   C2   C1   109.52  3.000
 3LF  C3   C2   C1   111.79  3.000
 3LF  C11  C3   C4   119.81  3.000
 3LF  C4   C3   C2   120.30  3.000
 3LF  C11  C3   C2   119.84  3.000
 3LF  H5   C4   C5   120.81  3.000
 3LF  H5   C4   C3   118.91  3.000
 3LF  C5   C4   C3   120.28  3.000
 3LF  C7   C5   C4   120.01  3.000
 3LF  C7   C5   O1   115.59  3.000
 3LF  C4   C5   O1   124.39  3.000
 3LF  H6   C6   H8   108.69  3.000
 3LF  H6   C6   H7   108.77  3.000
 3LF  H8   C6   H7   108.68  3.000
 3LF  H6   C6   O1   112.05  3.000
 3LF  H8   C6   O1   106.42  3.000
 3LF  H7   C6   O1   112.11  3.000
 3LF  C9   C7   C5   119.59  3.000
 3LF  C5   C7   O2   120.25  3.000
 3LF  C9   C7   O2   120.16  3.000
 3LF  H9   C8   H10  108.69  3.000
 3LF  H9   C8   H11  108.55  3.000
 3LF  H10  C8   H11  108.56  3.000
 3LF  H9   C8   O2   111.87  3.000
 3LF  H10  C8   O2   111.85  3.000
 3LF  H11  C8   O2   107.21  3.000
 3LF  C11  C9   C7   120.06  3.000
 3LF  C7   C9   O3   115.49  3.000
 3LF  C11  C9   O3   124.45  3.000
 3LF  H14  C10  H13  108.71  3.000
 3LF  H14  C10  H12  108.73  3.000
 3LF  H13  C10  H12  108.73  3.000
 3LF  H14  C10  O3   106.43  3.000
 3LF  H13  C10  O3   112.03  3.000
 3LF  H12  C10  O3   112.10  3.000
 3LF  H15  C11  C9   120.85  3.000
 3LF  H15  C11  C3   118.91  3.000
 3LF  C9   C11  C3   120.24  3.000
 3LF  C10  O3   C9   118.38  3.000
 3LF  C6   O1   C5   118.41  3.000
 3LF  C8   O2   C7   114.33  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
 3LF  CONST_01  C7   C9   C11  C3      0.00   0.0  0
 3LF  CONST_02  C7   C5   C4   C3      0.00   0.0  0
 3LF  CONST_03  C9   C11  C3   C4      0.00   0.0  0
 3LF  CONST_04  C9   C7   C5   C4      0.00   0.0  0
 3LF  CONST_05  C11  C3   C4   C5      0.00   0.0  0
 3LF  CONST_06  C11  C9   C7   C5      0.00   0.0  0
 3LF  CONST_07  C3   C4   C5   O1    180.00   0.0  0
 3LF  CONST_08  C9   C7   C5   O1    180.00   0.0  0
 3LF  CONST_09  C9   C11  C3   C2    180.00   0.0  0
 3LF  CONST_10  C5   C4   C3   C2    180.00   0.0  0
 3LF  CONST_11  C11  C9   C7   O2    180.00   0.0  0
 3LF  CONST_12  C4   C5   C7   O2    180.00   0.0  0
 3LF  CONST_13  O3   C9   C11  C3    180.00   0.0  0
 3LF  CONST_14  C5   C7   C9   O3    180.00   0.0  0
 3LF  CONST_15  H15  C11  C3   C4    180.00   0.0  0
 3LF  CONST_16  H5   C4   C5   C7    180.00   0.0  0
 3LF  Var_01    C11  C3   C2   C1    -79.32  30.0  2
 3LF  Var_02    C7   C5   O1   C6    179.17  30.0  3
 3LF  Var_03    C9   C7   O2   C8    -90.73  30.0  1
 3LF  Var_04    C11  C9   O3   C10     0.86  30.0  2
 3LF  Var_05    C3   C2   C1   C     179.83  30.0  3
 3LF  Var_06    H7   C6   O1   C5     61.44  30.0  3
 3LF  Var_07    H11  C8   O2   C7   -179.89  30.0  3
 3LF  Var_08    H12  C10  O3   C9    -61.76  30.0  3
 3LF  Var_09    C2   C1   C    O    -179.11  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
 3LF  plan-1  C2   0.020
 3LF  plan-1  C3   0.020
 3LF  plan-1  C4   0.020
 3LF  plan-1  C5   0.020
 3LF  plan-1  C7   0.020
 3LF  plan-1  C9   0.020
 3LF  plan-1  C11  0.020
 3LF  plan-1  H5   0.020
 3LF  plan-1  H15  0.020
 3LF  plan-1  O3   0.020
 3LF  plan-1  O1   0.020
 3LF  plan-1  O2   0.020
 3LF  plan-2  C    0.020
 3LF  plan-2  O    0.020
 3LF  plan-2  C1   0.020
 3LF  plan-2  O4   0.020

