# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 14:01:09 2020
#   Inital geometry file: a 49 line input string
#   Ligand name: 1,2-dimethylbenzene
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccccc1C
#
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
 OXE  OXE  '1,2-dimethylbenzene      '  ligand  18  8  .  2021-08-17  2021-08-17  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_OXE
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
 OXE  C1    C  CR6   0   0.069   0.7083  -0.0262   0.4992
 OXE  C2    C  CR6   0   0.069  -0.6929   0.0420   0.5023
 OXE  C3    C  CR16  0  -0.299  -1.3704   0.0799  -0.7133
 OXE  C4    C  CR16  0  -0.261  -0.6894   0.0553  -1.9237
 OXE  C5    C  CR16  0  -0.261   0.6954  -0.0086  -1.9267
 OXE  C6    C  CR16  0  -0.299   1.3810  -0.0489  -0.7194
 OXE  C1'   C  CH3   0  -0.735   1.4743  -0.0789   1.7883
 OXE  C2'   C  CH3   0  -0.735  -1.4537   0.0784   1.7949
 OXE  H3    H  HCR6  0   0.244  -2.4533   0.1289  -0.7117
 OXE  H4    H  HCR6  0   0.249  -1.2405   0.0865  -2.8550
 OXE  H5    H  HCR6  0   0.249   1.2430  -0.0276  -2.8604
 OXE  H6    H  HCR6  0   0.244   2.4639  -0.0984  -0.7229
 OXE  H1'1  H  HCH3  0   0.242   1.2703   0.7891   2.4183
 OXE  H1'2  H  HCH3  0   0.242   1.2133  -0.9620   2.3757
 OXE  H1'3  H  HCH3  0   0.248   2.5479  -0.1103   1.6072
 OXE  H2'1  H  HCH3  0   0.242  -1.2419  -0.7938   2.4167
 OXE  H2'2  H  HCH3  0   0.243  -1.1953   0.9574   2.3896
 OXE  H2'3  H  HCH3  0   0.249  -2.5283   0.1051   1.6192

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
 OXE  C1   C2    aromatic  1.403  0.020  1.403
 OXE  C1   C6    aromatic  1.392  0.020  1.392
 OXE  C1   C1'   single    1.500  0.020  1.500
 OXE  C2   C3    aromatic  1.392  0.020  1.392
 OXE  C2   C2'   single    1.500  0.020  1.500
 OXE  C3   C4    aromatic  1.389  0.020  1.389
 OXE  C3   H3    single    0.930  0.020  1.080
 OXE  C4   C5    aromatic  1.386  0.020  1.386
 OXE  C4   H4    single    0.930  0.020  1.080
 OXE  C5   C6    aromatic  1.389  0.020  1.389
 OXE  C5   H5    single    0.930  0.020  1.080
 OXE  C6   H6    single    0.930  0.020  1.080
 OXE  C1'  H1'1  single    0.970  0.020  1.090
 OXE  C1'  H1'2  single    0.970  0.020  1.090
 OXE  C1'  H1'3  single    0.970  0.020  1.090
 OXE  C2'  H2'1  single    0.970  0.020  1.090
 OXE  C2'  H2'2  single    0.970  0.020  1.090
 OXE  C2'  H2'3  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
 OXE  C1'   C1   C6    120.32  3.000
 OXE  C1'   C1   C2    120.64  3.000
 OXE  C6    C1   C2    119.04  3.000
 OXE  C2'   C2   C3    120.32  3.000
 OXE  C2'   C2   C1    120.63  3.000
 OXE  C3    C2   C1    119.05  3.000
 OXE  H3    C3   C4    119.46  3.000
 OXE  H3    C3   C2    119.09  3.000
 OXE  C4    C3   C2    121.45  3.000
 OXE  H4    C4   C5    120.52  3.000
 OXE  H4    C4   C3    119.97  3.000
 OXE  C5    C4   C3    119.50  3.000
 OXE  H5    C5   C6    119.96  3.000
 OXE  H5    C5   C4    120.53  3.000
 OXE  C6    C5   C4    119.50  3.000
 OXE  H6    C6   C5    119.44  3.000
 OXE  H6    C6   C1    119.10  3.000
 OXE  C5    C6   C1    121.46  3.000
 OXE  H1'3  C1'  H1'2  107.56  3.000
 OXE  H1'3  C1'  H1'1  107.64  3.000
 OXE  H1'2  C1'  H1'1  106.73  3.000
 OXE  H1'3  C1'  C1    111.18  3.000
 OXE  H1'2  C1'  C1    111.62  3.000
 OXE  H1'1  C1'  C1    111.87  3.000
 OXE  H2'3  C2'  H2'2  107.55  3.000
 OXE  H2'3  C2'  H2'1  107.63  3.000
 OXE  H2'2  C2'  H2'1  106.67  3.000
 OXE  H2'3  C2'  C2    111.22  3.000
 OXE  H2'2  C2'  C2    111.63  3.000
 OXE  H2'1  C2'  C2    111.89  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
 OXE  CONST_01  C4    C3   C2  C1    0.00   0.0  0
 OXE  CONST_02  C4    C5   C6  C1    0.00   0.0  0
 OXE  CONST_03  C5    C6   C1  C2    0.00   0.0  0
 OXE  CONST_04  C5    C4   C3  C2    0.00   0.0  0
 OXE  CONST_05  C6    C1   C2  C3    0.00   0.0  0
 OXE  CONST_06  C6    C5   C4  C3    0.00   0.0  0
 OXE  CONST_07  C1'   C1   C2  C3  180.00   0.0  0
 OXE  CONST_08  C2'   C2   C3  C4  180.00   0.0  0
 OXE  CONST_09  C1'   C1   C6  C5  180.00   0.0  0
 OXE  CONST_10  C2'   C2   C1  C6  180.00   0.0  0
 OXE  CONST_11  H3    C3   C2  C1  180.00   0.0  0
 OXE  CONST_12  H5    C5   C6  C1  180.00   0.0  0
 OXE  CONST_13  H6    C6   C1  C2  180.00   0.0  0
 OXE  CONST_14  H4    C4   C3  C2  180.00   0.0  0
 OXE  Var_01    H2'1  C2'  C2  C1  -58.15  30.0  2
 OXE  Var_02    H1'1  C1'  C1  C2  -58.56  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
 OXE  plan-1  C1   0.020
 OXE  plan-1  C2   0.020
 OXE  plan-1  C3   0.020
 OXE  plan-1  C4   0.020
 OXE  plan-1  C5   0.020
 OXE  plan-1  C6   0.020
 OXE  plan-1  C1'  0.020
 OXE  plan-1  C2'  0.020
 OXE  plan-1  H3   0.020
 OXE  plan-1  H4   0.020
 OXE  plan-1  H5   0.020
 OXE  plan-1  H6   0.020

