# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 22:31:46 2020
#   Inital geometry file: a 49 line input string
#   Ligand name: ethylbenzene
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCc1ccccc1
#
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
 PYJ  PYJ  'ethylbenzene             '  ligand  18  8  .  2021-08-20  2021-08-20  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_PYJ
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
 PYJ  CB    C  CH2   0  -0.501  -1.9730  -0.0876  -0.5589
 PYJ  CX    C  CH3   0  -0.655  -2.7751   0.0795   0.7306
 PYJ  CG    C  CR6   0   0.128  -0.4895  -0.0699  -0.3108
 PYJ  CD1   C  CR16  0  -0.315   0.2442  -1.2518  -0.2457
 PYJ  CD2   C  CR16  0  -0.304   0.1785   1.1362  -0.1008
 PYJ  CE1   C  CR16  0  -0.240   1.6078  -1.2329   0.0221
 PYJ  CE2   C  CR16  0  -0.241   1.5400   1.1613   0.1675
 PYJ  CZ    C  CR16  0  -0.275   2.2606  -0.0255   0.2299
 PYJ  HCB1  H  HCH2  0   0.238  -2.2544  -1.0268  -1.0400
 PYJ  HCB2  H  HCH2  0   0.238  -2.2395   0.7104  -1.2562
 PYJ  HCX1  H  HCH3  0   0.230  -3.8464   0.0726   0.5259
 PYJ  HCX2  H  HCH3  0   0.225  -2.5636  -0.7282   1.4324
 PYJ  HCX3  H  HCH3  0   0.225  -2.5359   1.0220   1.2247
 PYJ  HCD1  H  HCR6  0   0.245  -0.2557  -2.1992  -0.4121
 PYJ  HCD2  H  HCR6  0   0.245  -0.3748   2.0674  -0.1519
 PYJ  HCE1  H  HCR6  0   0.252   2.1608  -2.1626   0.0670
 PYJ  HCE2  H  HCR6  0   0.252   2.0405   2.1083   0.3256
 PYJ  HCZ1  H  HCR6  0   0.252   3.3233  -0.0082   0.4345

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
 PYJ  CB   CX    single    1.528  0.020  1.528
 PYJ  CB   CG    single    1.504  0.020  1.504
 PYJ  CB   HCB1  single    0.970  0.020  1.090
 PYJ  CB   HCB2  single    0.970  0.020  1.090
 PYJ  CX   HCX1  single    0.970  0.020  1.090
 PYJ  CX   HCX2  single    0.970  0.020  1.090
 PYJ  CX   HCX3  single    0.970  0.020  1.090
 PYJ  CG   CD1   aromatic  1.393  0.020  1.393
 PYJ  CG   CD2   aromatic  1.395  0.020  1.395
 PYJ  CD1  CE1   aromatic  1.390  0.020  1.390
 PYJ  CD1  HCD1  single    0.930  0.020  1.080
 PYJ  CD2  CE2   aromatic  1.388  0.020  1.388
 PYJ  CD2  HCD2  single    0.930  0.020  1.080
 PYJ  CE1  CZ    aromatic  1.388  0.020  1.388
 PYJ  CE1  HCE1  single    0.930  0.020  1.080
 PYJ  CE2  CZ    aromatic  1.390  0.020  1.390
 PYJ  CE2  HCE2  single    0.930  0.020  1.080
 PYJ  CZ   HCZ1  single    0.930  0.020  1.080

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
 PYJ  HCB2  CB   HCB1  106.51  3.000
 PYJ  HCB2  CB   CG    109.70  3.000
 PYJ  HCB1  CB   CG    109.69  3.000
 PYJ  HCB2  CB   CX    109.31  3.000
 PYJ  HCB1  CB   CX    109.31  3.000
 PYJ  CG    CB   CX    112.16  3.000
 PYJ  HCX3  CX   HCX2  107.81  3.000
 PYJ  HCX3  CX   HCX1  107.81  3.000
 PYJ  HCX2  CX   HCX1  107.85  3.000
 PYJ  HCX3  CX   CB    111.21  3.000
 PYJ  HCX2  CX   CB    111.12  3.000
 PYJ  HCX1  CX   CB    110.89  3.000
 PYJ  CD2   CG   CD1   118.33  3.000
 PYJ  CD2   CG   CB    120.50  3.000
 PYJ  CD1   CG   CB    121.15  3.000
 PYJ  HCD1  CD1  CE1   119.60  3.000
 PYJ  HCD1  CD1  CG    119.44  3.000
 PYJ  CE1   CD1  CG    120.96  3.000
 PYJ  HCD2  CD2  CE2   119.61  3.000
 PYJ  HCD2  CD2  CG    119.41  3.000
 PYJ  CE2   CD2  CG    120.97  3.000
 PYJ  HCE1  CE1  CZ    120.03  3.000
 PYJ  HCE1  CE1  CD1   119.83  3.000
 PYJ  CZ    CE1  CD1   120.14  3.000
 PYJ  HCE2  CE2  CZ    120.04  3.000
 PYJ  HCE2  CE2  CD2   119.84  3.000
 PYJ  CZ    CE2  CD2   120.12  3.000
 PYJ  HCZ1  CZ   CE2   120.26  3.000
 PYJ  HCZ1  CZ   CE1   120.26  3.000
 PYJ  CE2   CZ   CE1   119.48  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
 PYJ  CONST_01  CZ    CE1  CD1  CG     0.00   0.0  0
 PYJ  CONST_02  CZ    CE2  CD2  CG     0.00   0.0  0
 PYJ  CONST_03  CE2   CD2  CG   CD1    0.00   0.0  0
 PYJ  CONST_04  CE2   CZ   CE1  CD1    0.00   0.0  0
 PYJ  CONST_05  CE1   CD1  CG   CD2    0.00   0.0  0
 PYJ  CONST_06  CE1   CZ   CE2  CD2    0.00   0.0  0
 PYJ  CONST_07  CE1   CD1  CG   CB   180.00   0.0  0
 PYJ  CONST_08  CE2   CD2  CG   CB   180.00   0.0  0
 PYJ  CONST_09  HCE1  CE1  CD1  CG   180.00   0.0  0
 PYJ  CONST_10  HCE2  CE2  CD2  CG   180.00   0.0  0
 PYJ  CONST_11  HCD2  CD2  CG   CD1  180.00   0.0  0
 PYJ  CONST_12  HCZ1  CZ   CE1  CD1  180.00   0.0  0
 PYJ  CONST_13  HCD1  CD1  CG   CD2  180.00   0.0  0
 PYJ  Var_01    CD1   CG   CB   CX    99.80  30.0  2
 PYJ  Var_02    HCX1  CX   CB   CG   179.49  30.0  3

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
 PYJ  plan-1  CB    0.020
 PYJ  plan-1  CG    0.020
 PYJ  plan-1  CD1   0.020
 PYJ  plan-1  CD2   0.020
 PYJ  plan-1  CE1   0.020
 PYJ  plan-1  CE2   0.020
 PYJ  plan-1  CZ    0.020
 PYJ  plan-1  HCD1  0.020
 PYJ  plan-1  HCD2  0.020
 PYJ  plan-1  HCE1  0.020
 PYJ  plan-1  HCE2  0.020
 PYJ  plan-1  HCZ1  0.020

