# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 08:10:56 2020
#   Inital geometry file: a 51 line input string
#   Ligand name: 2,4-dimethylphenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(O)c(C)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
 N0D  N0D  '2,4-dimethylphenol       '  ligand  19  9  .  2021-08-15  2021-08-15  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_N0D
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
 N0D  C8   C  CH3   0  -0.712   1.7282   1.9441   0.0366
 N0D  C2   C  CR6   0   0.087  -1.5985   0.0674  -0.0300
 N0D  C3   C  CR16  0  -0.332  -0.6400   1.0812  -0.0362
 N0D  C4   C  CR6   0   0.022   0.7235   0.8298   0.0461
 N0D  C5   C  CR6   0   0.300   1.1428  -0.5028   0.1360
 N0D  C6   C  CR16  0  -0.365   0.2089  -1.5306   0.1393
 N0D  C7   C  CR16  0  -0.310  -1.1478  -1.2432   0.0573
 N0D  O1   O  OH1   0  -0.630   2.4737  -0.7302   0.2129
 N0D  H1   H  HCH3  0   0.241   2.3360   1.9480   0.9433
 N0D  H2   H  HCH3  0   0.241   2.4162   1.8626  -0.8070
 N0D  H3   H  HCH3  0   0.242   1.2329   2.9115  -0.0324
 N0D  H4   H  HCH3  0   0.242  -3.4458   0.6919   0.8892
 N0D  H5   H  HCH3  0   0.239  -3.2695   1.2096  -0.7787
 N0D  H6   H  HCH3  0   0.240  -3.6496  -0.4708  -0.4117
 N0D  H7   H  HCR6  0   0.237  -0.9676   2.1134  -0.1106
 N0D  H8   H  HCR6  0   0.262   0.5372  -2.5625   0.2053
 N0D  H9   H  HCR6  0   0.246  -1.8593  -2.0605   0.0603
 N0D  H10  H  HOH1  0   0.471   2.6459  -1.6760   0.2739
 N0D  C1   C  CH3   0  -0.722  -3.0646   0.3902  -0.0890

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
 N0D  C1  C2   single    1.502  0.020  1.502
 N0D  C2  C7   aromatic  1.389  0.020  1.389
 N0D  C2  C3   aromatic  1.395  0.020  1.395
 N0D  C7  C6   aromatic  1.389  0.020  1.389
 N0D  C3  C4   aromatic  1.389  0.020  1.389
 N0D  C6  C5   aromatic  1.389  0.020  1.389
 N0D  C4  C5   aromatic  1.400  0.020  1.400
 N0D  C4  C8   single    1.500  0.020  1.500
 N0D  C5  O1   single    1.352  0.020  1.352
 N0D  C8  H1   single    0.970  0.020  1.090
 N0D  C8  H2   single    0.970  0.020  1.090
 N0D  C8  H3   single    0.970  0.020  1.090
 N0D  C1  H4   single    0.970  0.020  1.090
 N0D  C1  H5   single    0.970  0.020  1.090
 N0D  C1  H6   single    0.970  0.020  1.090
 N0D  C3  H7   single    0.930  0.020  1.080
 N0D  C6  H8   single    0.930  0.020  1.080
 N0D  C7  H9   single    0.930  0.020  1.080
 N0D  O1  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
 N0D  H3   C8  H2  107.70  3.000
 N0D  H3   C8  H1  107.63  3.000
 N0D  H2   C8  H1  106.93  3.000
 N0D  H3   C8  C4  110.83  3.000
 N0D  H2   C8  C4  111.81  3.000
 N0D  H1   C8  C4  111.73  3.000
 N0D  C7   C2  C3  117.59  3.000
 N0D  C3   C2  C1  120.94  3.000
 N0D  C7   C2  C1  121.46  3.000
 N0D  H7   C3  C4  118.19  3.000
 N0D  H7   C3  C2  118.95  3.000
 N0D  C4   C3  C2  122.86  3.000
 N0D  C5   C4  C3  118.04  3.000
 N0D  C5   C4  C8  120.45  3.000
 N0D  C3   C4  C8  121.50  3.000
 N0D  O1   C5  C6  122.49  3.000
 N0D  O1   C5  C4  117.29  3.000
 N0D  C6   C5  C4  120.22  3.000
 N0D  H8   C6  C7  119.73  3.000
 N0D  H8   C6  C5  120.04  3.000
 N0D  C7   C6  C5  120.23  3.000
 N0D  H9   C7  C6  119.01  3.000
 N0D  H9   C7  C2  119.93  3.000
 N0D  C6   C7  C2  121.06  3.000
 N0D  H10  O1  C5  110.16  3.000
 N0D  H6   C1  H5  107.79  3.000
 N0D  H6   C1  H4  107.22  3.000
 N0D  H5   C1  H4  107.06  3.000
 N0D  H6   C1  C2  111.45  3.000
 N0D  H5   C1  C2  111.69  3.000
 N0D  H4   C1  C2  111.39  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
 N0D  CONST_01  C5  C6  C7  C2    0.00   0.0  0
 N0D  CONST_02  C5  C4  C3  C2    0.00   0.0  0
 N0D  CONST_03  C6  C7  C2  C3    0.00   0.0  0
 N0D  CONST_04  C6  C5  C4  C3    0.00   0.0  0
 N0D  CONST_05  C7  C2  C3  C4    0.00   0.0  0
 N0D  CONST_06  C7  C6  C5  C4    0.00   0.0  0
 N0D  CONST_07  C2  C3  C4  C8  180.00   0.0  0
 N0D  CONST_08  C6  C5  C4  C8  180.00   0.0  0
 N0D  CONST_09  C6  C7  C2  C1  180.00   0.0  0
 N0D  CONST_10  C4  C3  C2  C1  180.00   0.0  0
 N0D  CONST_11  O1  C5  C4  C3  180.00   0.0  0
 N0D  CONST_12  O1  C5  C6  C7  180.00   0.0  0
 N0D  CONST_13  H8  C6  C7  C2  180.00   0.0  0
 N0D  CONST_14  H9  C7  C2  C3  180.00   0.0  0
 N0D  CONST_15  H7  C3  C4  C5  180.00   0.0  0
 N0D  Var_01    H4  C1  C2  C3  -79.58  30.0  2
 N0D  Var_02    H1  C8  C4  C3  120.48  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
 N0D  plan-1  C8  0.020
 N0D  plan-1  C2  0.020
 N0D  plan-1  C3  0.020
 N0D  plan-1  C4  0.020
 N0D  plan-1  C5  0.020
 N0D  plan-1  C6  0.020
 N0D  plan-1  C7  0.020
 N0D  plan-1  O1  0.020
 N0D  plan-1  H7  0.020
 N0D  plan-1  H8  0.020
 N0D  plan-1  H9  0.020
 N0D  plan-1  C1  0.020

