# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 22 12:28:42 2022
#   Inital geometry file: a 49 line input string
#   Ligand name: ethenylbenzene
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C=Cc1ccccc1
#
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
 SYN  SYN  'ethenylbenzene           '  ligand  16  8  .  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_SYN
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
 SYN  CAF  C  CR16  0  -0.313  -0.3868   1.2451   0.0016
 SYN  CAD  C  CR16  0  -0.240  -1.7535   1.0028   0.0189
 SYN  CAC  C  CR16  0  -0.269  -2.2280  -0.3006   0.0445
 SYN  CAE  C  CR16  0  -0.235  -1.3243  -1.3584   0.0521
 SYN  CAG  C  CR16  0  -0.320   0.0390  -1.1148   0.0346
 SYN  CAH  C  CR6   0   0.127   0.5319   0.1936   0.0098
 SYN  CAB  C  C1    0  -0.228   1.9663   0.5057  -0.0087
 SYN  CAA  C  C2    0  -0.545   2.9738  -0.3656   0.0068
 SYN  H1   H  HCR6  0   0.254  -0.0255   2.2667  -0.0189
 SYN  H2   H  HCR6  0   0.258  -2.4470   1.8335   0.0119
 SYN  H3   H  HCR6  0   0.257  -3.2928  -0.4922   0.0571
 SYN  H4   H  HCR6  0   0.257  -1.6850  -2.3789   0.0709
 SYN  H5   H  HCR6  0   0.252   0.7237  -1.9539   0.0390
 SYN  H6   H  H     0   0.249   2.2038   1.5649  -0.0382
 SYN  H8   H  H     0   0.251   3.9996  -0.0243  -0.0100
 SYN  H9   H  H     0   0.246   2.8259  -1.4376   0.0361

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
 SYN  CAC  CAE  aromatic  1.391  0.020  1.391
 SYN  CAC  CAD  aromatic  1.387  0.020  1.387
 SYN  CAE  CAG  aromatic  1.385  0.020  1.385
 SYN  CAD  CAF  aromatic  1.388  0.020  1.388
 SYN  CAG  CAH  aromatic  1.398  0.020  1.398
 SYN  CAF  CAH  aromatic  1.396  0.020  1.396
 SYN  CAH  CAB  single    1.468  0.020  1.468
 SYN  CAB  CAA  double    1.332  0.020  1.332
 SYN  CAF  H1   single    0.930  0.020  1.080
 SYN  CAD  H2   single    0.930  0.020  1.080
 SYN  CAC  H3   single    0.930  0.020  1.080
 SYN  CAE  H4   single    0.930  0.020  1.080
 SYN  CAG  H5   single    0.930  0.020  1.080
 SYN  CAB  H6   single    0.930  0.020  1.080
 SYN  CAA  H8   single    0.930  0.020  1.080
 SYN  CAA  H9   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
 SYN  H1   CAF  CAH  119.38  3.000
 SYN  H1   CAF  CAD  119.53  3.000
 SYN  CAH  CAF  CAD  121.08  3.000
 SYN  H2   CAD  CAC  120.14  3.000
 SYN  H2   CAD  CAF  119.80  3.000
 SYN  CAC  CAD  CAF  120.06  3.000
 SYN  H3   CAC  CAE  120.30  3.000
 SYN  H3   CAC  CAD  120.21  3.000
 SYN  CAE  CAC  CAD  119.49  3.000
 SYN  H4   CAE  CAG  119.61  3.000
 SYN  H4   CAE  CAC  120.02  3.000
 SYN  CAG  CAE  CAC  120.37  3.000
 SYN  H5   CAG  CAH  120.15  3.000
 SYN  H5   CAG  CAE  119.08  3.000
 SYN  CAH  CAG  CAE  120.78  3.000
 SYN  CAB  CAH  CAG  122.92  3.000
 SYN  CAB  CAH  CAF  118.86  3.000
 SYN  CAG  CAH  CAF  118.22  3.000
 SYN  H6   CAB  CAA  118.22  3.000
 SYN  H6   CAB  CAH  114.92  3.000
 SYN  CAA  CAB  CAH  126.86  3.000
 SYN  H9   CAA  H8   116.27  3.000
 SYN  H9   CAA  CAB  123.00  3.000
 SYN  H8   CAA  CAB  120.73  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
 SYN  CONST_01  CAE  CAC  CAD  CAF    0.00   0.0  0
 SYN  CONST_02  CAE  CAG  CAH  CAF    0.00   0.0  0
 SYN  CONST_03  CAG  CAE  CAC  CAD    0.00   0.0  0
 SYN  CONST_04  CAG  CAH  CAF  CAD    0.00   0.0  0
 SYN  CONST_05  CAH  CAG  CAE  CAC    0.00   0.0  0
 SYN  CONST_06  CAH  CAF  CAD  CAC    0.00   0.0  0
 SYN  CONST_07  CAB  CAH  CAF  CAD  180.00   0.0  0
 SYN  CONST_08  CAB  CAH  CAG  CAE  180.00   0.0  0
 SYN  CONST_09  H3   CAC  CAD  CAF  180.00   0.0  0
 SYN  CONST_10  H5   CAG  CAH  CAF  180.00   0.0  0
 SYN  CONST_11  H4   CAE  CAC  CAD  180.00   0.0  0
 SYN  CONST_12  H1   CAF  CAD  CAC  180.00   0.0  0
 SYN  CONST_13  H2   CAD  CAC  CAE  180.00   0.0  0
 SYN  Var_01    CAA  CAB  CAH  CAF  179.41  30.0  2
 SYN  Var_02    H8   CAA  CAB  CAH  179.97   0.0  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
 SYN  plan-1  CAF  0.020
 SYN  plan-1  CAD  0.020
 SYN  plan-1  CAC  0.020
 SYN  plan-1  CAE  0.020
 SYN  plan-1  CAG  0.020
 SYN  plan-1  CAH  0.020
 SYN  plan-1  CAB  0.020
 SYN  plan-1  H1   0.020
 SYN  plan-1  H2   0.020
 SYN  plan-1  H3   0.020
 SYN  plan-1  H4   0.020
 SYN  plan-1  H5   0.020
 SYN  plan-2  CAH  0.020
 SYN  plan-2  CAB  0.020
 SYN  plan-2  CAA  0.020
 SYN  plan-2  H6   0.020
 SYN  plan-2  H8   0.020
 SYN  plan-2  H9   0.020

