# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 07:40:57 2020
#   Inital geometry file: a 55 line input string
#   Ligand name: 2,4-dimethoxyphenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(O)c(OC)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
 F0J  F0J  '2,4-dimethoxyphenol      '  ligand  21  11  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_F0J
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
 F0J  C1   C  CH3   0  -0.433   3.7736   0.2716  -0.0615
 F0J  C3   C  CR16  0  -0.400   1.3936  -1.2154   0.0033
 F0J  C4   C  CR16  0  -0.333   0.1712  -1.8894   0.0344
 F0J  C5   C  CR6   0   0.259  -1.0270  -1.2083   0.0595
 F0J  C6   C  CR6   0   0.316  -1.0053   0.1984   0.0538
 F0J  O1   O  O2    0  -0.478   2.5255   0.9301  -0.0327
 F0J  C2   C  CR6   0   0.378   1.4075   0.1700  -0.0027
 F0J  C7   C  CR16  0  -0.475   0.1992   0.8763   0.0223
 F0J  C8   C  CH3   0  -0.432  -2.2977   2.1942   0.0970
 F0J  O3   O  OH1   0  -0.640  -2.1926  -1.8973   0.0914
 F0J  H1   H  HCH3  0   0.257   4.5353   1.0471  -0.0861
 F0J  H2   H  HCH3  0   0.224   3.9307  -0.3471   0.8265
 F0J  H3   H  HCH3  0   0.224   3.8842  -0.3577  -0.9491
 F0J  H4   H  HCR6  0   0.275   2.3039  -1.7981  -0.0148
 F0J  H5   H  HCR6  0   0.265   0.1628  -2.9723   0.0397
 F0J  H6   H  HCR6  0   0.286   0.2319   1.9582   0.0190
 F0J  H7   H  HCH3  0   0.264  -3.3543   2.4463   0.1323
 F0J  H8   H  HCH3  0   0.231  -1.8032   2.6165   0.9754
 F0J  H9   H  HCH3  0   0.231  -1.8590   2.6338  -0.8024
 F0J  H10  H  HOH1  0   0.469  -2.9368  -1.2846   0.1084
 F0J  O2   O  O2    0  -0.488  -2.2211   0.7826   0.0815

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
 F0J  C1  O1   single    1.411  0.020  1.411
 F0J  O1  C2   single    1.352  0.020  1.352
 F0J  C3  C2   aromatic  1.386  0.020  1.386
 F0J  C3  C4   aromatic  1.396  0.020  1.396
 F0J  C2  C7   aromatic  1.400  0.020  1.400
 F0J  C4  C5   aromatic  1.378  0.020  1.378
 F0J  C7  C6   aromatic  1.383  0.020  1.383
 F0J  C5  C6   aromatic  1.407  0.020  1.407
 F0J  C5  O3   single    1.354  0.020  1.354
 F0J  C6  O2   single    1.349  0.020  1.349
 F0J  C8  O2   single    1.414  0.020  1.414
 F0J  C1  H1   single    0.970  0.020  1.090
 F0J  C1  H2   single    0.970  0.020  1.090
 F0J  C1  H3   single    0.970  0.020  1.090
 F0J  C3  H4   single    0.930  0.020  1.080
 F0J  C4  H5   single    0.930  0.020  1.080
 F0J  C7  H6   single    0.930  0.020  1.080
 F0J  C8  H7   single    0.970  0.020  1.090
 F0J  C8  H8   single    0.970  0.020  1.090
 F0J  C8  H9   single    0.970  0.020  1.090
 F0J  O3  H10  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
 F0J  H3   C1  H2  108.60  3.000
 F0J  H3   C1  H1  108.74  3.000
 F0J  H2   C1  H1  108.74  3.000
 F0J  H3   C1  O1  111.99  3.000
 F0J  H2   C1  O1  111.98  3.000
 F0J  H1   C1  O1  106.69  3.000
 F0J  H4   C3  C2  122.04  3.000
 F0J  H4   C3  C4  118.52  3.000
 F0J  C2   C3  C4  119.44  3.000
 F0J  H5   C4  C5  119.16  3.000
 F0J  H5   C4  C3  119.31  3.000
 F0J  C5   C4  C3  121.53  3.000
 F0J  O3   C5  C6  121.47  3.000
 F0J  O3   C5  C4  119.81  3.000
 F0J  C6   C5  C4  118.72  3.000
 F0J  O2   C6  C7  124.98  3.000
 F0J  O2   C6  C5  114.77  3.000
 F0J  C7   C6  C5  120.25  3.000
 F0J  C2   O1  C1  117.99  3.000
 F0J  C7   C2  O1  115.50  3.000
 F0J  C7   C2  C3  119.72  3.000
 F0J  O1   C2  C3  124.78  3.000
 F0J  H6   C7  C2  118.57  3.000
 F0J  H6   C7  C6  121.10  3.000
 F0J  C2   C7  C6  120.33  3.000
 F0J  H9   C8  H8  108.93  3.000
 F0J  H9   C8  H7  108.88  3.000
 F0J  H8   C8  H7  108.92  3.000
 F0J  H9   C8  O2  111.76  3.000
 F0J  H8   C8  O2  111.72  3.000
 F0J  H7   C8  O2  106.54  3.000
 F0J  H10  O3  C5  109.97  3.000
 F0J  C8   O2  C6  118.78  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
 F0J  CONST_01  C6  C7  C2  C3     0.00   0.0  0
 F0J  CONST_02  C6  C5  C4  C3     0.00   0.0  0
 F0J  CONST_03  C7  C2  C3  C4     0.00   0.0  0
 F0J  CONST_04  C7  C6  C5  C4     0.00   0.0  0
 F0J  CONST_05  C2  C3  C4  C5     0.00   0.0  0
 F0J  CONST_06  C2  C7  C6  C5     0.00   0.0  0
 F0J  CONST_07  O3  C5  C4  C3   180.00   0.0  0
 F0J  CONST_08  O1  C2  C3  C4   180.00   0.0  0
 F0J  CONST_09  O2  C6  C5  C4   180.00   0.0  0
 F0J  CONST_10  O1  C2  C7  C6   180.00   0.0  0
 F0J  CONST_11  O2  C6  C7  C2   180.00   0.0  0
 F0J  CONST_12  O3  C5  C6  C7   180.00   0.0  0
 F0J  CONST_13  H6  C7  C2  C3   180.00   0.0  0
 F0J  CONST_14  H4  C3  C4  C5   180.00   0.0  0
 F0J  CONST_15  H5  C4  C5  C6   180.00   0.0  0
 F0J  Var_01    C3  C2  O1  C1     0.08  30.0  2
 F0J  Var_02    H7  C8  O2  C6  -179.25  30.0  3
 F0J  Var_03    H1  C1  O1  C2   179.81  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
 F0J  plan-1  C3  0.020
 F0J  plan-1  C4  0.020
 F0J  plan-1  C5  0.020
 F0J  plan-1  C6  0.020
 F0J  plan-1  O1  0.020
 F0J  plan-1  C2  0.020
 F0J  plan-1  C7  0.020
 F0J  plan-1  O3  0.020
 F0J  plan-1  H4  0.020
 F0J  plan-1  H5  0.020
 F0J  plan-1  H6  0.020
 F0J  plan-1  O2  0.020

