# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 09:58:56 2020
#   Inital geometry file: a 49 line input string
#   Ligand name: 5-methoxybenzene-1,3-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(O)cc(O)c1
#
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
 2A7  2A7  5-methoxybenzene-1,3-diol  ligand  18  10  .  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_2A7
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
 2A7  C7    C  CH3   0  -0.437   3.2606   0.0735  -0.0213
 2A7  O3    O  O2    0  -0.473   2.1654   0.9678  -0.0256
 2A7  C6    C  CR6   0   0.410   0.9172   0.4693  -0.0718
 2A7  C5    C  CR16  0  -0.462  -0.1096   1.4112  -0.0584
 2A7  C3    C  CR6   0   0.388  -1.4274   0.9759  -0.1034
 2A7  O1    O  OH1   0  -0.634  -2.3886   1.9192  -0.0879
 2A7  C1    C  CR16  0  -0.504  -1.7358  -0.3809  -0.1628
 2A7  C2    C  CR6   0   0.406  -0.6966  -1.3027  -0.1749
 2A7  C4    C  CR16  0  -0.550   0.6355  -0.8942  -0.1297
 2A7  O8    O  OH1   0  -0.634  -1.0325  -2.6052  -0.2323
 2A7  H71C  H  HCH3  0   0.261   4.1577   0.6862   0.0205
 2A7  H72C  H  HCH3  0   0.229   3.2467  -0.5862   0.8499
 2A7  H73C  H  HCH3  0   0.229   3.2956  -0.5356  -0.9278
 2A7  H5    H  HCR6  0   0.263   0.1186   2.4687  -0.0119
 2A7  H4    H  HCR6  0   0.288   1.4213  -1.6380  -0.1392
 2A7  H1    H  HOH1  0   0.475  -3.2607   1.5098  -0.1049
 2A7  HA    H  HCR6  0   0.272  -2.7645  -0.7215  -0.2009
 2A7  H8    H  HOH1  0   0.475  -0.2433  -3.1582  -0.2455

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
 2A7  C7  O3    single    1.414  0.020  1.414
 2A7  O3  C6    single    1.345  0.020  1.345
 2A7  C6  C5    aromatic  1.393  0.020  1.393
 2A7  C6  C4    aromatic  1.393  0.020  1.393
 2A7  C5  C3    aromatic  1.389  0.020  1.389
 2A7  C3  O1    single    1.347  0.020  1.347
 2A7  C3  C1    aromatic  1.393  0.020  1.393
 2A7  C1  C2    aromatic  1.389  0.020  1.389
 2A7  C2  C4    aromatic  1.394  0.020  1.394
 2A7  C2  O8    single    1.346  0.020  1.346
 2A7  C7  H71C  single    0.970  0.020  1.090
 2A7  C7  H72C  single    0.970  0.020  1.090
 2A7  C7  H73C  single    0.970  0.020  1.090
 2A7  C5  H5    single    0.930  0.020  1.080
 2A7  C4  H4    single    0.930  0.020  1.080
 2A7  O1  H1    single    0.850  0.020  0.980
 2A7  C1  HA    single    0.930  0.020  1.080
 2A7  O8  H8    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
 2A7  H73C  C7  H72C  108.99  3.000
 2A7  H73C  C7  H71C  108.64  3.000
 2A7  H72C  C7  H71C  108.66  3.000
 2A7  H73C  C7  O3    112.02  3.000
 2A7  H72C  C7  O3    111.99  3.000
 2A7  H71C  C7  O3    106.42  3.000
 2A7  C6    O3  C7    118.98  3.000
 2A7  C4    C6  C5    120.86  3.000
 2A7  C4    C6  O3    123.49  3.000
 2A7  C5    C6  O3    115.65  3.000
 2A7  H5    C5  C3    120.50  3.000
 2A7  H5    C5  C6    120.36  3.000
 2A7  C3    C5  C6    119.15  3.000
 2A7  C1    C3  O1    121.66  3.000
 2A7  C1    C3  C5    121.12  3.000
 2A7  O1    C3  C5    117.22  3.000
 2A7  H1    O1  C3    110.37  3.000
 2A7  HA    C1  C2    120.07  3.000
 2A7  HA    C1  C3    121.17  3.000
 2A7  C2    C1  C3    118.76  3.000
 2A7  O8    C2  C4    121.55  3.000
 2A7  O8    C2  C1    117.11  3.000
 2A7  C4    C2  C1    121.34  3.000
 2A7  H4    C4  C2    119.48  3.000
 2A7  H4    C4  C6    121.75  3.000
 2A7  C2    C4  C6    118.76  3.000
 2A7  H8    O8  C2    110.58  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
 2A7  CONST_01  C1    C3  C5  C6     0.00   0.0  0
 2A7  CONST_02  C1    C2  C4  C6     0.00   0.0  0
 2A7  CONST_03  C2    C4  C6  C5     0.00   0.0  0
 2A7  CONST_04  C2    C1  C3  C5     0.00   0.0  0
 2A7  CONST_05  C4    C6  C5  C3     0.00   0.0  0
 2A7  CONST_06  C4    C2  C1  C3     0.00   0.0  0
 2A7  CONST_07  C3    C5  C6  O3   180.00   0.0  0
 2A7  CONST_08  C2    C4  C6  O3   180.00   0.0  0
 2A7  CONST_09  O1    C3  C5  C6   180.00   0.0  0
 2A7  CONST_10  O8    C2  C4  C6   180.00   0.0  0
 2A7  CONST_11  O8    C2  C1  C3   180.00   0.0  0
 2A7  CONST_12  C2    C1  C3  O1   180.00   0.0  0
 2A7  CONST_13  H4    C4  C6  C5   180.00   0.0  0
 2A7  CONST_14  HA    C1  C3  C5   180.00   0.0  0
 2A7  CONST_15  H5    C5  C3  C1   180.00   0.0  0
 2A7  Var_01    C5    C6  O3  C7   179.33  30.0  2
 2A7  Var_02    H71C  C7  O3  C6  -179.90  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
 2A7  plan-1  O3  0.020
 2A7  plan-1  C6  0.020
 2A7  plan-1  C5  0.020
 2A7  plan-1  C3  0.020
 2A7  plan-1  O1  0.020
 2A7  plan-1  C1  0.020
 2A7  plan-1  C2  0.020
 2A7  plan-1  C4  0.020
 2A7  plan-1  O8  0.020
 2A7  plan-1  H5  0.020
 2A7  plan-1  H4  0.020
 2A7  plan-1  HA  0.020

