# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 01:00:59 2020
#   Inital geometry file: a 70 line input string
#   Ligand name: 3,4,5-trimethoxybenzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(cc(OC)c1OC)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
 H5A  H5A  '3,4,5-trimethoxybenzoic acid'  ligand  26  15  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_H5A
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
 H5A  C4   C  CR6    0  -0.082  -1.4697   0.0782  -0.0131
 H5A  C5   C  CR16   0  -0.467  -0.7244   1.2505   0.0311
 H5A  C6   C  CR6    0   0.345   0.6619   1.1914   0.1417
 H5A  C7   C  CR6    0   0.169   1.3042  -0.0473   0.2170
 H5A  C8   C  CH3    0  -0.408   3.3581  -0.2328  -0.8771
 H5A  C10  C  C      0   0.407  -2.9896   0.1460  -0.1370
 H5A  C1   C  CH3    0  -0.434   0.5578  -3.5910   0.1399
 H5A  C2   C  CR6    0   0.350   0.5500  -1.2231   0.1709
 H5A  C3   C  CR16   0  -0.466  -0.8350  -1.1568   0.0568
 H5A  O2   O  O2     0  -0.483   2.6567  -0.1044   0.3517
 H5A  O3   O  O2     0  -0.468   1.4719   2.2671   0.1907
 H5A  C9   C  CH3    0  -0.434   0.8800   3.5493   0.1563
 H5A  O4   O  O      0  -0.592  -3.4968   1.2829  -0.1825
 H5A  O5   O  OC    -1  -0.593  -3.5947  -0.9424  -0.1826
 H5A  H1   H  HCR6   0   0.266  -1.2440   2.1966  -0.0271
 H5A  H2   H  HCH3   0   0.221   3.0880  -1.1499  -1.4056
 H5A  H3   H  HCH3   0   0.219   3.1782   0.6189  -1.5382
 H5A  H4   H  HCH3   0   0.235   4.4201  -0.2692  -0.6393
 H5A  H5   H  HCH3   0   0.225  -0.1617  -3.7304   0.9510
 H5A  H6   H  HCH3   0   0.226   0.0301  -3.6726  -0.8139
 H5A  H7   H  HCH3   0   0.258   1.3040  -4.3798   0.1966
 H5A  H8   H  HCR6   0   0.265  -1.4409  -2.0512   0.0216
 H5A  H9   H  HCH3   0   0.257   1.6928   4.2669   0.2379
 H5A  H10  H  HCH3   0   0.226   0.3441   3.7291  -0.7796
 H5A  H11  H  HCH3   0   0.226   0.1896   3.7039   0.9896
 H5A  O1   O  O2     0  -0.468   1.2558  -2.3682   0.2543

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
 H5A  C8   O2   single    1.421  0.020  1.421
 H5A  O2   C7   single    1.360  0.020  1.360
 H5A  O1   C1   single    1.413  0.020  1.413
 H5A  O1   C2   single    1.348  0.020  1.348
 H5A  O3   C9   single    1.413  0.020  1.413
 H5A  O3   C6   single    1.347  0.020  1.347
 H5A  C7   C2   aromatic  1.398  0.020  1.398
 H5A  C7   C6   aromatic  1.397  0.020  1.397
 H5A  C2   C3   aromatic  1.391  0.020  1.391
 H5A  C6   C5   aromatic  1.392  0.020  1.392
 H5A  C5   C4   aromatic  1.390  0.020  1.390
 H5A  C3   C4   aromatic  1.390  0.020  1.390
 H5A  C4   C10  single    1.526  0.020  1.526
 H5A  C10  O4   deloc     1.246  0.020  1.246
 H5A  C10  O5   deloc     1.246  0.020  1.246
 H5A  C5   H1   single    0.930  0.020  1.080
 H5A  C8   H2   single    0.970  0.020  1.090
 H5A  C8   H3   single    0.970  0.020  1.090
 H5A  C8   H4   single    0.970  0.020  1.090
 H5A  C1   H5   single    0.970  0.020  1.090
 H5A  C1   H6   single    0.970  0.020  1.090
 H5A  C1   H7   single    0.970  0.020  1.090
 H5A  C3   H8   single    0.930  0.020  1.080
 H5A  C9   H9   single    0.970  0.020  1.090
 H5A  C9   H10  single    0.970  0.020  1.090
 H5A  C9   H11  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
 H5A  C3   C4   C10  119.87  3.000
 H5A  C10  C4   C5   119.94  3.000
 H5A  C3   C4   C5   120.19  3.000
 H5A  H1   C5   C6   121.34  3.000
 H5A  H1   C5   C4   118.61  3.000
 H5A  C6   C5   C4   120.05  3.000
 H5A  O3   C6   C7   115.43  3.000
 H5A  C7   C6   C5   119.98  3.000
 H5A  O3   C6   C5   124.59  3.000
 H5A  O2   C7   C2   120.29  3.000
 H5A  C2   C7   C6   119.73  3.000
 H5A  O2   C7   C6   119.97  3.000
 H5A  H4   C8   H3   108.58  3.000
 H5A  H4   C8   H2   108.59  3.000
 H5A  H3   C8   H2   108.72  3.000
 H5A  H4   C8   O2   107.19  3.000
 H5A  H3   C8   O2   111.81  3.000
 H5A  H2   C8   O2   111.85  3.000
 H5A  O5   C10  O4   126.73  3.000
 H5A  O5   C10  C4   116.59  3.000
 H5A  O4   C10  C4   116.67  3.000
 H5A  H7   C1   H6   108.83  3.000
 H5A  H7   C1   H5   108.70  3.000
 H5A  H6   C1   H5   108.67  3.000
 H5A  H7   C1   O1   106.54  3.000
 H5A  H6   C1   O1   111.95  3.000
 H5A  H5   C1   O1   112.05  3.000
 H5A  C3   C2   O1   124.53  3.000
 H5A  C3   C2   C7   119.99  3.000
 H5A  O1   C2   C7   115.48  3.000
 H5A  H8   C3   C2   121.42  3.000
 H5A  H8   C3   C4   118.52  3.000
 H5A  C2   C3   C4   120.06  3.000
 H5A  C8   O2   C7   114.14  3.000
 H5A  C9   O3   C6   118.15  3.000
 H5A  H11  C9   H10  108.65  3.000
 H5A  H11  C9   H9   108.76  3.000
 H5A  H10  C9   H9   108.79  3.000
 H5A  H11  C9   O3   111.99  3.000
 H5A  H10  C9   O3   112.06  3.000
 H5A  H9   C9   O3   106.50  3.000
 H5A  C2   O1   C1   118.15  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
 H5A  CONST_01  C7   C6   C5  C4     0.00   0.0  0
 H5A  CONST_02  C7   C2   C3  C4     0.00   0.0  0
 H5A  CONST_03  C2   C7   C6  C5     0.00   0.0  0
 H5A  CONST_04  C2   C3   C4  C5     0.00   0.0  0
 H5A  CONST_05  C3   C2   C7  C6     0.00   0.0  0
 H5A  CONST_06  C3   C4   C5  C6     0.00   0.0  0
 H5A  CONST_07  O3   C6   C5  C4   180.00   0.0  0
 H5A  CONST_08  O1   C2   C3  C4   180.00   0.0  0
 H5A  CONST_09  O2   C7   C6  C5   180.00   0.0  0
 H5A  CONST_10  O1   C2   C7  C6   180.00   0.0  0
 H5A  CONST_11  C10  C4   C5  C6   180.00   0.0  0
 H5A  CONST_12  C2   C3   C4  C10  180.00   0.0  0
 H5A  CONST_13  O3   C6   C7  C2   180.00   0.0  0
 H5A  CONST_14  O2   C7   C2  C3   180.00   0.0  0
 H5A  CONST_15  H8   C3   C4  C5   180.00   0.0  0
 H5A  CONST_16  H1   C5   C6  C7   180.00   0.0  0
 H5A  Var_01    O4   C10  C4  C5    -0.58  30.0  2
 H5A  Var_02    C2   C7   O2  C8    86.77  30.0  2
 H5A  Var_03    C3   C2   O1  C1     3.92  30.0  2
 H5A  Var_04    H9   C9   O3  C6   178.21  30.0  3
 H5A  Var_05    H2   C8   O2  C7   -61.00  30.0  3
 H5A  Var_06    H5   C1   O1  C2   -63.27  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
 H5A  plan-1  C4   0.020
 H5A  plan-1  C5   0.020
 H5A  plan-1  C6   0.020
 H5A  plan-1  C7   0.020
 H5A  plan-1  C10  0.020
 H5A  plan-1  C2   0.020
 H5A  plan-1  C3   0.020
 H5A  plan-1  O2   0.020
 H5A  plan-1  O3   0.020
 H5A  plan-1  H1   0.020
 H5A  plan-1  H8   0.020
 H5A  plan-1  O1   0.020
 H5A  plan-2  C4   0.020
 H5A  plan-2  C10  0.020
 H5A  plan-2  O4   0.020
 H5A  plan-2  O5   0.020

