# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 15:00:41 2020
#   Inital geometry file: a 47 line input string
#   Ligand name: 2-methylbenzene-1,4-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc(O)ccc1O
#
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
 7DV  7DV  '2-methylbenzene-1,4-diol '  ligand  17  9  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_7DV
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
 7DV  O9  O  OH1   0  -0.646   2.9516  -0.1922   0.1248
 7DV  C4  C  CR6   0   0.346   1.6128   0.0123   0.0652
 7DV  C5  C  CR16  0  -0.344   1.1497   1.3190  -0.0008
 7DV  C6  C  CR16  0  -0.364  -0.2152   1.5643  -0.0621
 7DV  C3  C  CR16  0  -0.420   0.6938  -1.0337   0.0681
 7DV  C2  C  CR6   0   0.021  -0.6760  -0.8033   0.0069
 7DV  C1  C  CR6   0   0.293  -1.1283   0.5175  -0.0588
 7DV  O1  O  OH1   0  -0.635  -2.4684   0.7169  -0.1175
 7DV  C7  C  CH3   0  -0.713  -1.6518  -1.9427   0.0108
 7DV  H1  H  HOH1  0   0.470   3.1396  -1.1352   0.1760
 7DV  H2  H  HCR6  0   0.262   1.8489   2.1455  -0.0037
 7DV  H3  H  HCR6  0   0.266  -0.5657   2.5895  -0.1135
 7DV  H4  H  HCR6  0   0.261   1.0478  -2.0587   0.1210
 7DV  H5  H  HOH1  0   0.470  -2.6601   1.6593  -0.1681
 7DV  H6  H  HCH3  0   0.244  -2.3279  -1.8903   0.8658
 7DV  H7  H  HCH3  0   0.244  -2.2726  -1.9439  -0.8868
 7DV  H8  H  HCH3  0   0.243  -1.1336  -2.8993   0.0561

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
 7DV  O9  C4  single    1.356  0.020  1.356
 7DV  C4  C5  aromatic  1.388  0.020  1.388
 7DV  C4  C3  aromatic  1.392  0.020  1.392
 7DV  C5  C6  aromatic  1.388  0.020  1.388
 7DV  C3  C2  aromatic  1.390  0.020  1.390
 7DV  C6  C1  aromatic  1.389  0.020  1.389
 7DV  C2  C1  aromatic  1.398  0.020  1.398
 7DV  C2  C7  single    1.500  0.020  1.500
 7DV  C1  O1  single    1.356  0.020  1.356
 7DV  O9  H1  single    0.850  0.020  0.980
 7DV  C5  H2  single    0.930  0.020  1.080
 7DV  C6  H3  single    0.930  0.020  1.080
 7DV  C3  H4  single    0.930  0.020  1.080
 7DV  O1  H5  single    0.850  0.020  0.980
 7DV  C7  H6  single    0.970  0.020  1.090
 7DV  C7  H7  single    0.970  0.020  1.090
 7DV  C7  H8  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
 7DV  H1  O9  C4  110.05  3.000
 7DV  C3  C4  C5  119.15  3.000
 7DV  C3  C4  O9  122.58  3.000
 7DV  C5  C4  O9  118.27  3.000
 7DV  H2  C5  C6  120.00  3.000
 7DV  H2  C5  C4  120.22  3.000
 7DV  C6  C5  C4  119.78  3.000
 7DV  H3  C6  C1  120.00  3.000
 7DV  H3  C6  C5  119.14  3.000
 7DV  C1  C6  C5  120.87  3.000
 7DV  H4  C3  C2  118.67  3.000
 7DV  H4  C3  C4  119.62  3.000
 7DV  C2  C3  C4  121.71  3.000
 7DV  C7  C2  C1  120.49  3.000
 7DV  C7  C2  C3  120.99  3.000
 7DV  C1  C2  C3  118.52  3.000
 7DV  O1  C1  C2  117.44  3.000
 7DV  O1  C1  C6  122.60  3.000
 7DV  C2  C1  C6  119.97  3.000
 7DV  H5  O1  C1  110.05  3.000
 7DV  H8  C7  H7  107.69  3.000
 7DV  H8  C7  H6  107.72  3.000
 7DV  H7  C7  H6  106.98  3.000
 7DV  H8  C7  C2  110.97  3.000
 7DV  H7  C7  C2  111.64  3.000
 7DV  H6  C7  C2  111.63  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
 7DV  CONST_01  C1  C6  C5  C4    0.00   0.0  0
 7DV  CONST_02  C1  C2  C3  C4    0.00   0.0  0
 7DV  CONST_03  C2  C3  C4  C5    0.00   0.0  0
 7DV  CONST_04  C2  C1  C6  C5    0.00   0.0  0
 7DV  CONST_05  C3  C4  C5  C6    0.00   0.0  0
 7DV  CONST_06  C3  C2  C1  C6    0.00   0.0  0
 7DV  CONST_07  C6  C5  C4  O9  180.00   0.0  0
 7DV  CONST_08  C2  C3  C4  O9  180.00   0.0  0
 7DV  CONST_09  C7  C2  C3  C4  180.00   0.0  0
 7DV  CONST_10  O1  C1  C6  C5  180.00   0.0  0
 7DV  CONST_11  C7  C2  C1  C6  180.00   0.0  0
 7DV  CONST_12  O1  C1  C2  C3  180.00   0.0  0
 7DV  CONST_13  H3  C6  C5  C4  180.00   0.0  0
 7DV  CONST_14  H4  C3  C4  C5  180.00   0.0  0
 7DV  CONST_15  H2  C5  C4  C3  180.00   0.0  0
 7DV  Var_01    H6  C7  C2  C3  119.64  30.0  2

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
 7DV  plan-1  O9  0.020
 7DV  plan-1  C4  0.020
 7DV  plan-1  C5  0.020
 7DV  plan-1  C6  0.020
 7DV  plan-1  C3  0.020
 7DV  plan-1  C2  0.020
 7DV  plan-1  C1  0.020
 7DV  plan-1  O1  0.020
 7DV  plan-1  C7  0.020
 7DV  plan-1  H2  0.020
 7DV  plan-1  H3  0.020
 7DV  plan-1  H4  0.020

