# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar 30 22:30:29 2020
#   Inital geometry file: a 51 line input string
#   Ligand name: 3,4-dimethylphenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(O)cc1C
#
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
 2MP  2MP  '3,4-dimethylphenol       '  ligand  19  9  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_2MP
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
 2MP  O1   O  OH1   0  -0.640  -0.2280  -0.1066  -2.9163
 2MP  C1   C  CR6   0   0.356   0.0146  -0.0783  -1.5869
 2MP  C2   C  CR16  0  -0.347   1.3363  -0.0972  -1.1598
 2MP  C3   C  CR16  0  -0.284   1.6098  -0.0686   0.1999
 2MP  C4   C  CR6   0   0.042   0.6022  -0.0213   1.1581
 2MP  C5   C  CR6   0   0.085  -0.7291  -0.0028   0.7203
 2MP  C6   C  CR16  0  -0.432  -1.0074  -0.0311  -0.6424
 2MP  C7   C  CH3   0  -0.732   0.9353   0.0076   2.6222
 2MP  C8   C  CH3   0  -0.737  -1.8546   0.0447   1.7118
 2MP  HO1  H  HOH1  0   0.471  -1.1770  -0.0911  -3.0808
 2MP  H2   H  HCR6  0   0.256   2.1415  -0.1340  -1.8830
 2MP  H3   H  HCR6  0   0.244   2.6447  -0.0838   0.5218
 2MP  H6   H  HCR6  0   0.257  -2.0418  -0.0171  -0.9728
 2MP  H71  H  HCH3  0   0.238   0.5493   0.9050   3.1115
 2MP  H72  H  HCH3  0   0.238   0.5098  -0.8464   3.1546
 2MP  H73  H  HCH3  0   0.246   2.0133  -0.0129   2.7788
 2MP  H81  H  HCH3  0   0.244  -1.8350  -0.8204   2.3780
 2MP  H82  H  HCH3  0   0.244  -1.7911   0.9311   2.3464
 2MP  H83  H  HCH3  0   0.250  -2.8243   0.0602   1.2164

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
 2MP  O1  C1   single    1.352  0.020  1.352
 2MP  O1  HO1  single    0.850  0.020  0.980
 2MP  C1  C2   aromatic  1.389  0.020  1.389
 2MP  C1  C6   aromatic  1.392  0.020  1.392
 2MP  C2  C3   aromatic  1.387  0.020  1.387
 2MP  C2  H2   single    0.930  0.020  1.080
 2MP  C3  C4   aromatic  1.391  0.020  1.391
 2MP  C3  H3   single    0.930  0.020  1.080
 2MP  C4  C5   aromatic  1.402  0.020  1.402
 2MP  C4  C7   single    1.502  0.020  1.502
 2MP  C5  C6   aromatic  1.391  0.020  1.391
 2MP  C5  C8   single    1.501  0.020  1.501
 2MP  C6  H6   single    0.930  0.020  1.080
 2MP  C7  H71  single    0.970  0.020  1.090
 2MP  C7  H72  single    0.970  0.020  1.090
 2MP  C7  H73  single    0.970  0.020  1.090
 2MP  C8  H81  single    0.970  0.020  1.090
 2MP  C8  H82  single    0.970  0.020  1.090
 2MP  C8  H83  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
 2MP  HO1  O1  C1   110.15  3.000
 2MP  C6   C1  C2   119.36  3.000
 2MP  C6   C1  O1   122.42  3.000
 2MP  C2   C1  O1   118.22  3.000
 2MP  H2   C2  C3   120.58  3.000
 2MP  H2   C2  C1   120.18  3.000
 2MP  C3   C2  C1   119.25  3.000
 2MP  H3   C3  C4   119.17  3.000
 2MP  H3   C3  C2   118.62  3.000
 2MP  C4   C3  C2   122.21  3.000
 2MP  C7   C4  C5   120.99  3.000
 2MP  C7   C4  C3   120.76  3.000
 2MP  C5   C4  C3   118.24  3.000
 2MP  C8   C5  C6   119.85  3.000
 2MP  C8   C5  C4   120.43  3.000
 2MP  C6   C5  C4   119.72  3.000
 2MP  H6   C6  C5   119.23  3.000
 2MP  H6   C6  C1   119.55  3.000
 2MP  C5   C6  C1   121.22  3.000
 2MP  H73  C7  H72  107.49  3.000
 2MP  H73  C7  H71  107.49  3.000
 2MP  H72  C7  H71  106.63  3.000
 2MP  H73  C7  C4   111.05  3.000
 2MP  H72  C7  C4   111.94  3.000
 2MP  H71  C7  C4   111.97  3.000
 2MP  H83  C8  H82  107.73  3.000
 2MP  H83  C8  H81  107.75  3.000
 2MP  H82  C8  H81  106.71  3.000
 2MP  H83  C8  C5   111.57  3.000
 2MP  H82  C8  C5   111.47  3.000
 2MP  H81  C8  C5   111.38  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
 2MP  CONST_01  C4   C3  C2  C1    0.00   0.0  0
 2MP  CONST_02  C4   C5  C6  C1    0.00   0.0  0
 2MP  CONST_03  C5   C6  C1  C2    0.00   0.0  0
 2MP  CONST_04  C5   C4  C3  C2    0.00   0.0  0
 2MP  CONST_05  C6   C1  C2  C3    0.00   0.0  0
 2MP  CONST_06  C6   C5  C4  C3    0.00   0.0  0
 2MP  CONST_07  C3   C2  C1  O1  180.00   0.0  0
 2MP  CONST_08  C5   C6  C1  O1  180.00   0.0  0
 2MP  CONST_09  C8   C5  C6  C1  180.00   0.0  0
 2MP  CONST_10  C7   C4  C3  C2  180.00   0.0  0
 2MP  CONST_11  C8   C5  C4  C3  180.00   0.0  0
 2MP  CONST_12  C7   C4  C5  C6  180.00   0.0  0
 2MP  CONST_13  H3   C3  C2  C1  180.00   0.0  0
 2MP  CONST_14  H6   C6  C1  C2  180.00   0.0  0
 2MP  CONST_15  H2   C2  C3  C4  180.00   0.0  0
 2MP  Var_01    H71  C7  C4  C3  120.20  30.0  2
 2MP  Var_02    H81  C8  C5  C4  -59.90  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
 2MP  plan-1  O1  0.020
 2MP  plan-1  C1  0.020
 2MP  plan-1  C2  0.020
 2MP  plan-1  C3  0.020
 2MP  plan-1  C4  0.020
 2MP  plan-1  C5  0.020
 2MP  plan-1  C6  0.020
 2MP  plan-1  C7  0.020
 2MP  plan-1  C8  0.020
 2MP  plan-1  H2  0.020
 2MP  plan-1  H3  0.020
 2MP  plan-1  H6  0.020

