# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 01:50:04 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  27  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  -0.060  -1.4708   0.0872  -0.0169
 H5A  C5   C  CR16  0  -0.435  -0.7338   1.2654   0.0272
 H5A  C6   C  CR6   0   0.352   0.6514   1.2030   0.1275
 H5A  C7   C  CR6   0   0.194   1.2895  -0.0403   0.1901
 H5A  C8   C  CH3   0  -0.411   3.3433  -0.2282  -0.9083
 H5A  C10  C  C     0   0.542  -2.9468   0.2076  -0.1215
 H5A  C1   C  CH3   0  -0.441   0.5453  -3.5873   0.1529
 H5A  C2   C  CR6   0   0.360   0.5377  -1.2186   0.1408
 H5A  C3   C  CR16  0  -0.438  -0.8483  -1.1560   0.0386
 H5A  O2   O  O2    0  -0.478   2.6357  -0.0977   0.3204
 H5A  O3   O  O2    0  -0.461   1.4608   2.2715   0.1791
 H5A  C9   C  CH3   0  -0.441   0.8746   3.5591   0.1652
 H5A  O4   O  O     0  -0.440  -3.5336   1.2626  -0.1733
 H5A  O5   O  OH1   0  -0.595  -3.5639  -0.9652  -0.1519
 H5A  H1   H  HCR6  0   0.288  -1.2490   2.2143  -0.0216
 H5A  H2   H  HCH3  0   0.226   3.0766  -1.1476  -1.4333
 H5A  H3   H  HCH3  0   0.225   3.1631   0.6225  -1.5698
 H5A  H4   H  HCH3  0   0.241   4.4029  -0.2611  -0.6629
 H5A  H5   H  HCH3  0   0.231  -0.1508  -3.6977   0.9880
 H5A  H6   H  HCH3  0   0.232  -0.0053  -3.7012  -0.7842
 H5A  H7   H  HCH3  0   0.264   1.2963  -4.3702   0.2162
 H5A  H8   H  HCR6  0   0.292  -1.4380  -2.0600   0.0030
 H5A  H9   H  HCH3  0   0.264   1.6927   4.2696   0.2501
 H5A  H10  H  HCH3  0   0.231   0.3348   3.7516  -0.7654
 H5A  H11  H  HCH3  0   0.231   0.1924   3.7040   1.0065
 H5A  H12  H  HOH1  0   0.488  -4.5212  -0.8325  -0.2162
 H5A  O1   O  O2    0  -0.463   1.2436  -2.3580   0.2076

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    1.424  0.020  1.424
 H5A  O2   C7   single    1.354  0.020  1.354
 H5A  O1   C1   single    1.415  0.020  1.415
 H5A  O1   C2   single    1.342  0.020  1.342
 H5A  O3   C9   single    1.415  0.020  1.415
 H5A  O3   C6   single    1.342  0.020  1.342
 H5A  C7   C2   aromatic  1.399  0.020  1.399
 H5A  C7   C6   aromatic  1.399  0.020  1.399
 H5A  C2   C3   aromatic  1.391  0.020  1.391
 H5A  C6   C5   aromatic  1.390  0.020  1.390
 H5A  C5   C4   aromatic  1.390  0.020  1.390
 H5A  C3   C4   aromatic  1.391  0.020  1.391
 H5A  C4   C10  single    1.485  0.020  1.485
 H5A  C10  O4   double    1.208  0.020  1.208
 H5A  C10  O5   single    1.326  0.020  1.326
 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
 H5A  O5   H12  single    0.850  0.020  0.980

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  121.33  3.000
 H5A  C10  C4   C5   117.42  3.000
 H5A  C3   C4   C5   121.25  3.000
 H5A  H1   C5   C6   121.18  3.000
 H5A  H1   C5   C4   119.33  3.000
 H5A  C6   C5   C4   119.50  3.000
 H5A  O3   C6   C7   115.53  3.000
 H5A  C7   C6   C5   119.85  3.000
 H5A  O3   C6   C5   124.62  3.000
 H5A  O2   C7   C2   120.15  3.000
 H5A  C2   C7   C6   120.13  3.000
 H5A  O2   C7   C6   119.71  3.000
 H5A  H4   C8   H3   108.71  3.000
 H5A  H4   C8   H2   108.71  3.000
 H5A  H3   C8   H2   108.91  3.000
 H5A  H4   C8   O2   106.99  3.000
 H5A  H3   C8   O2   111.66  3.000
 H5A  H2   C8   O2   111.75  3.000
 H5A  O5   C10  O4   123.05  3.000
 H5A  O5   C10  C4   113.12  3.000
 H5A  O4   C10  C4   123.82  3.000
 H5A  H7   C1   H6   108.85  3.000
 H5A  H7   C1   H5   108.84  3.000
 H5A  H6   C1   H5   108.90  3.000
 H5A  H7   C1   O1   106.42  3.000
 H5A  H6   C1   O1   111.86  3.000
 H5A  H5   C1   O1   111.87  3.000
 H5A  C3   C2   O1   124.46  3.000
 H5A  C3   C2   C7   120.02  3.000
 H5A  O1   C2   C7   115.52  3.000
 H5A  H8   C3   C2   120.58  3.000
 H5A  H8   C3   C4   120.16  3.000
 H5A  C2   C3   C4   119.26  3.000
 H5A  C8   O2   C7   114.52  3.000
 H5A  C9   O3   C6   118.33  3.000
 H5A  H11  C9   H10  108.89  3.000
 H5A  H11  C9   H9   108.85  3.000
 H5A  H10  C9   H9   108.85  3.000
 H5A  H11  C9   O3   111.83  3.000
 H5A  H10  C9   O3   111.92  3.000
 H5A  H9   C9   O3   106.40  3.000
 H5A  H12  O5   C10  109.90  3.000
 H5A  C2   O1   C1   118.44  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  CONST_17  H12  O5   C10  C4   180.00   0.0  0
 H5A  Var_01    O4   C10  C4   C5     0.20  30.0  2
 H5A  Var_02    C2   C7   O2   C8    86.44  30.0  2
 H5A  Var_03    C3   C2   O1   C1     0.92  30.0  2
 H5A  Var_04    H9   C9   O3   C6   177.97  30.0  3
 H5A  Var_05    H2   C8   O2   C7   -61.18  30.0  3
 H5A  Var_06    H5   C1   O1   C2   -61.55  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
 H5A  plan-2  H12  0.020

