# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 04:06:53 2020
#   Inital geometry file: a 49 line input string
#   Ligand name: 1,3-dimethylbenzene
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cccc(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
 8VH  8VH  '1,3-dimethylbenzene      '  ligand  18  8  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_8VH
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
 8VH  C01  C  CR6   0   0.115   1.2146  -0.2940   0.0165
 8VH  C02  C  CR16  0  -0.351  -0.0043  -0.9680   0.0157
 8VH  C03  C  CR6   0   0.115  -1.2226  -0.2929  -0.0185
 8VH  C04  C  CR16  0  -0.321  -1.2071   1.0994  -0.0590
 8VH  C05  C  CR16  0  -0.228  -0.0021   1.7882  -0.0540
 8VH  C06  C  CR16  0  -0.319   1.2017   1.0989  -0.0147
 8VH  C07  C  CH3   0  -0.722  -2.5193  -1.0493   0.0165
 8VH  C08  C  CH3   0  -0.722   2.5106  -1.0526   0.0209
 8VH  H1   H  HCR6  0   0.236  -0.0053  -2.0530   0.0421
 8VH  H2   H  HCR6  0   0.243  -2.1405   1.6492  -0.0922
 8VH  H3   H  HCR6  0   0.249  -0.0015   2.8706  -0.0820
 8VH  H4   H  HCR6  0   0.243   2.1362   1.6481  -0.0094
 8VH  H5   H  HCH3  0   0.247  -2.8674  -1.1780   1.0439
 8VH  H6   H  HCH3  0   0.242  -3.3056  -0.5252  -0.5262
 8VH  H7   H  HCH3  0   0.242  -2.4156  -2.0444  -0.4157
 8VH  H8   H  HCH3  0   0.247   2.8980  -1.1695  -0.9937
 8VH  H9   H  HCH3  0   0.242   3.2761  -0.5369   0.6004
 8VH  H10  H  HCH3  0   0.242   2.3884  -2.0523   0.4371

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
 8VH  C08  C01  single    1.502  0.020  1.502
 8VH  C06  C01  aromatic  1.393  0.020  1.393
 8VH  C06  C05  aromatic  1.388  0.020  1.388
 8VH  C01  C02  aromatic  1.393  0.020  1.393
 8VH  C05  C04  aromatic  1.388  0.020  1.388
 8VH  C02  C03  aromatic  1.393  0.020  1.393
 8VH  C04  C03  aromatic  1.393  0.020  1.393
 8VH  C03  C07  single    1.502  0.020  1.502
 8VH  C02  H1   single    0.930  0.020  1.080
 8VH  C04  H2   single    0.930  0.020  1.080
 8VH  C05  H3   single    0.930  0.020  1.080
 8VH  C06  H4   single    0.930  0.020  1.080
 8VH  C07  H5   single    0.970  0.020  1.090
 8VH  C07  H6   single    0.970  0.020  1.090
 8VH  C07  H7   single    0.970  0.020  1.090
 8VH  C08  H8   single    0.970  0.020  1.090
 8VH  C08  H9   single    0.970  0.020  1.090
 8VH  C08  H10  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
 8VH  C08  C01  C06  120.87  3.000
 8VH  C06  C01  C02  118.40  3.000
 8VH  C08  C01  C02  120.72  3.000
 8VH  H1   C02  C03  118.96  3.000
 8VH  H1   C02  C01  118.98  3.000
 8VH  C03  C02  C01  122.06  3.000
 8VH  C07  C03  C04  120.91  3.000
 8VH  C07  C03  C02  120.69  3.000
 8VH  C04  C03  C02  118.38  3.000
 8VH  H2   C04  C05  119.74  3.000
 8VH  H2   C04  C03  119.89  3.000
 8VH  C05  C04  C03  120.37  3.000
 8VH  H3   C05  C06  119.79  3.000
 8VH  H3   C05  C04  119.77  3.000
 8VH  C06  C05  C04  120.44  3.000
 8VH  H4   C06  C05  119.76  3.000
 8VH  H4   C06  C01  119.89  3.000
 8VH  C05  C06  C01  120.35  3.000
 8VH  H7   C07  H6   108.08  3.000
 8VH  H7   C07  H5   107.20  3.000
 8VH  H6   C07  H5   107.17  3.000
 8VH  H7   C07  C03  111.62  3.000
 8VH  H6   C07  C03  111.67  3.000
 8VH  H5   C07  C03  110.88  3.000
 8VH  H10  C08  H9   108.05  3.000
 8VH  H10  C08  H8   107.24  3.000
 8VH  H9   C08  H8   107.18  3.000
 8VH  H10  C08  C01  111.57  3.000
 8VH  H9   C08  C01  111.63  3.000
 8VH  H8   C08  C01  110.94  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
 8VH  CONST_01  C04  C05  C06  C01    0.00   0.0  0
 8VH  CONST_02  C04  C03  C02  C01    0.00   0.0  0
 8VH  CONST_03  C05  C06  C01  C02    0.00   0.0  0
 8VH  CONST_04  C05  C04  C03  C02    0.00   0.0  0
 8VH  CONST_05  C06  C01  C02  C03    0.00   0.0  0
 8VH  CONST_06  C06  C05  C04  C03    0.00   0.0  0
 8VH  CONST_07  C07  C03  C02  C01  180.00   0.0  0
 8VH  CONST_08  C08  C01  C02  C03  180.00   0.0  0
 8VH  CONST_09  C08  C01  C06  C05  180.00   0.0  0
 8VH  CONST_10  C07  C03  C04  C05  180.00   0.0  0
 8VH  CONST_11  H3   C05  C06  C01  180.00   0.0  0
 8VH  CONST_12  H4   C06  C01  C02  180.00   0.0  0
 8VH  CONST_13  H2   C04  C03  C02  180.00   0.0  0
 8VH  CONST_14  H1   C02  C03  C04  180.00   0.0  0
 8VH  Var_01    H8   C08  C01  C02   95.40  30.0  2
 8VH  Var_02    H5   C07  C03  C02   91.18  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
 8VH  plan-1  C01  0.020
 8VH  plan-1  C02  0.020
 8VH  plan-1  C03  0.020
 8VH  plan-1  C04  0.020
 8VH  plan-1  C05  0.020
 8VH  plan-1  C06  0.020
 8VH  plan-1  C07  0.020
 8VH  plan-1  C08  0.020
 8VH  plan-1  H1   0.020
 8VH  plan-1  H2   0.020
 8VH  plan-1  H3   0.020
 8VH  plan-1  H4   0.020

