# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 20:27:55 2021
#   Inital geometry file: a 55 line input string
#   Ligand name: 1,3,5-trimethylbenzene
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc(C)cc(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
 SEZ  SEZ  '1,3,5-trimethylbenzene   '  ligand  21  9  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_SEZ
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
 SEZ  C1   C  CH3   0  -0.725  -20.6428   -7.7456  23.5233
 SEZ  C2   C  CH3   0  -0.725  -25.0346  -10.1843  23.8095
 SEZ  CE   C  CR6   0   0.134  -23.1841   -8.0269  26.3373
 SEZ  CZ1  C  CR16  0  -0.373  -22.0468   -7.6932  25.6094
 SEZ  CZ2  C  CR16  0  -0.369  -24.1516   -8.8282  25.7341
 SEZ  CH   C  CR16  0  -0.376  -22.8502   -8.9365  23.7275
 SEZ  CT1  C  CR6   0   0.134  -21.8660   -8.1384  24.3014
 SEZ  CT2  C  CR6   0   0.134  -23.9988   -9.2919  24.4317
 SEZ  H1   H  HCH3  0   0.246  -20.7409   -6.7343  23.1226
 SEZ  H2   H  HCH3  0   0.242  -19.7493   -7.7568  24.1480
 SEZ  H3   H  HCH3  0   0.246  -24.8524  -11.2309  24.0627
 SEZ  H4   H  HCH3  0   0.242  -26.0371   -9.9389  24.1592
 SEZ  H5   H  HCH3  0   0.246  -24.0487   -6.6555  27.7509
 SEZ  H6   H  HCH3  0   0.242  -23.8273   -8.2796  28.3789
 SEZ  H7   H  HCR6  0   0.235  -21.2834   -7.0753  26.0708
 SEZ  H8   H  HCR6  0   0.234  -25.0399   -9.1022  26.2944
 SEZ  H9   H  HCR6  0   0.235  -22.7166   -9.2939  22.7117
 SEZ  H10  H  HCH3  0   0.242  -20.4737   -8.4139  22.6797
 SEZ  H11  H  HCH3  0   0.241  -25.0286  -10.1089  22.7224
 SEZ  H12  H  HCH3  0   0.241  -22.4386   -7.2093  28.1881
 SEZ  CD   C  CH3   0  -0.725  -23.3807   -7.5195  27.7373

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
 SEZ  C1   CT1  single    1.502  0.020  1.502
 SEZ  CH   CT1  aromatic  1.391  0.020  1.391
 SEZ  CH   CT2  aromatic  1.393  0.020  1.393
 SEZ  C2   CT2  single    1.502  0.020  1.502
 SEZ  CT1  CZ1  aromatic  1.393  0.020  1.393
 SEZ  CT2  CZ2  aromatic  1.391  0.020  1.391
 SEZ  CZ1  CE   aromatic  1.391  0.020  1.391
 SEZ  CZ2  CE   aromatic  1.394  0.020  1.394
 SEZ  CE   CD   single    1.502  0.020  1.502
 SEZ  C1   H1   single    0.970  0.020  1.090
 SEZ  C1   H2   single    0.970  0.020  1.090
 SEZ  C2   H3   single    0.970  0.020  1.090
 SEZ  C2   H4   single    0.970  0.020  1.090
 SEZ  CD   H5   single    0.970  0.020  1.090
 SEZ  CD   H6   single    0.970  0.020  1.090
 SEZ  CZ1  H7   single    0.930  0.020  1.080
 SEZ  CZ2  H8   single    0.930  0.020  1.080
 SEZ  CH   H9   single    0.930  0.020  1.080
 SEZ  C1   H10  single    0.970  0.020  1.090
 SEZ  C2   H11  single    0.970  0.020  1.090
 SEZ  CD   H12  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
 SEZ  H10  C1   H2   108.07  3.000
 SEZ  H10  C1   H1   107.33  3.000
 SEZ  H2   C1   H1   107.06  3.000
 SEZ  H10  C1   CT1  111.54  3.000
 SEZ  H2   C1   CT1  111.59  3.000
 SEZ  H1   C1   CT1  111.05  3.000
 SEZ  H11  C2   H4   108.03  3.000
 SEZ  H11  C2   H3   107.26  3.000
 SEZ  H4   C2   H3   107.15  3.000
 SEZ  H11  C2   CT2  111.61  3.000
 SEZ  H4   C2   CT2  111.57  3.000
 SEZ  H3   C2   CT2  110.99  3.000
 SEZ  CZ2  CE   CZ1  118.62  3.000
 SEZ  CZ2  CE   CD   120.45  3.000
 SEZ  CZ1  CE   CD   120.92  3.000
 SEZ  H7   CZ1  CT1  119.33  3.000
 SEZ  H7   CZ1  CE   119.29  3.000
 SEZ  CT1  CZ1  CE   121.38  3.000
 SEZ  H8   CZ2  CT2  119.28  3.000
 SEZ  H8   CZ2  CE   119.34  3.000
 SEZ  CT2  CZ2  CE   121.39  3.000
 SEZ  H9   CH   CT2  119.38  3.000
 SEZ  H9   CH   CT1  119.21  3.000
 SEZ  CT2  CH   CT1  121.41  3.000
 SEZ  CH   CT1  CZ1  118.60  3.000
 SEZ  CZ1  CT1  C1   120.55  3.000
 SEZ  CH   CT1  C1   120.84  3.000
 SEZ  CH   CT2  CZ2  118.60  3.000
 SEZ  CZ2  CT2  C2   120.68  3.000
 SEZ  CH   CT2  C2   120.70  3.000
 SEZ  H12  CD   H6   108.01  3.000
 SEZ  H12  CD   H5   107.37  3.000
 SEZ  H6   CD   H5   107.08  3.000
 SEZ  H12  CD   CE   111.63  3.000
 SEZ  H6   CD   CE   111.50  3.000
 SEZ  H5   CD   CE   111.03  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
 SEZ  CONST_01  CH   CT1  CZ1  CE     0.00   0.0  0
 SEZ  CONST_02  CH   CT2  CZ2  CE     0.00   0.0  0
 SEZ  CONST_03  CT2  CH   CT1  CZ1    0.00   0.0  0
 SEZ  CONST_04  CT2  CZ2  CE   CZ1    0.00   0.0  0
 SEZ  CONST_05  CT1  CH   CT2  CZ2    0.00   0.0  0
 SEZ  CONST_06  CT1  CZ1  CE   CZ2    0.00   0.0  0
 SEZ  CONST_07  CT2  CH   CT1  C1   180.00   0.0  0
 SEZ  CONST_08  CE   CZ1  CT1  C1   180.00   0.0  0
 SEZ  CONST_09  CT1  CH   CT2  C2   180.00   0.0  0
 SEZ  CONST_10  CE   CZ2  CT2  C2   180.00   0.0  0
 SEZ  CONST_11  CT1  CZ1  CE   CD   180.00   0.0  0
 SEZ  CONST_12  CT2  CZ2  CE   CD   180.00   0.0  0
 SEZ  CONST_13  H9   CH   CT1  CZ1  180.00   0.0  0
 SEZ  CONST_14  H8   CZ2  CE   CZ1  180.00   0.0  0
 SEZ  CONST_15  H7   CZ1  CE   CZ2  180.00   0.0  0
 SEZ  Var_01    H1   C1   CT1  CZ1  -79.56  30.0  2
 SEZ  Var_02    H5   CD   CE   CZ1   99.52  30.0  2
 SEZ  Var_03    H3   C2   CT2  CZ2  -85.57  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
 SEZ  plan-1  C1   0.020
 SEZ  plan-1  C2   0.020
 SEZ  plan-1  CE   0.020
 SEZ  plan-1  CZ1  0.020
 SEZ  plan-1  CZ2  0.020
 SEZ  plan-1  CH   0.020
 SEZ  plan-1  CT1  0.020
 SEZ  plan-1  CT2  0.020
 SEZ  plan-1  H7   0.020
 SEZ  plan-1  H8   0.020
 SEZ  plan-1  H9   0.020
 SEZ  plan-1  CD   0.020

