# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 18:39:08 2020
#   Inital geometry file: a 59 line input string
#   Ligand name: (ethenylsulfonyl)benzene
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C=C[S](=O)(=O)c1ccccc1
#
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
 PVS  PVS  '(ethenylsulfonyl)benzene '  ligand  19  11  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_PVS
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
 PVS  S    S  S     0   1.214   1.2177   0.3436  -0.3537
 PVS  O1   O  OS    0  -0.662   1.4555   1.7755  -0.5170
 PVS  O2   O  OS    0  -0.657   1.6738  -0.5796  -1.3885
 PVS  C7   C  C1    0  -0.396   1.9196  -0.1391   1.1899
 PVS  C1   C  CR6   0  -0.192  -0.5206   0.0976  -0.1085
 PVS  C2   C  CR16  0  -0.226  -1.0879  -1.1234  -0.4503
 PVS  C3   C  CR16  0  -0.242  -2.4470  -1.3092  -0.2506
 PVS  C4   C  CR16  0  -0.234  -3.2201  -0.2866   0.2852
 PVS  C5   C  CR16  0  -0.241  -2.6391   0.9287   0.6224
 PVS  C6   C  CR16  0  -0.234  -1.2811   1.1303   0.4246
 PVS  H2   H  HCR6  0   0.285  -0.4888  -1.9194  -0.8714
 PVS  H3   H  HCR6  0   0.275  -2.9023  -2.2532  -0.5178
 PVS  H4   H  HCR6  0   0.274  -4.2802  -0.4382   0.4395
 PVS  H5   H  HCR6  0   0.275  -3.2421   1.7255   1.0362
 PVS  H6   H  HCR6  0   0.286  -0.8308   2.0791   0.6842
 PVS  H7   H  H     0   0.329   1.6749   0.5114   2.0211
 PVS  C8   C  C2    0  -0.426   2.7023  -1.2013   1.2861
 PVS  H8   H  H     0   0.286   3.1452  -1.4643   2.2369
 PVS  H8A  H  H     0   0.287   2.9324  -1.8372   0.4420

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
 PVS  S   C1   single    1.773  0.020  1.773
 PVS  S   C7   single    1.763  0.020  1.763
 PVS  O1  S    double    1.461  0.020  1.461
 PVS  O2  S    double    1.460  0.020  1.460
 PVS  C1  C6   aromatic  1.389  0.020  1.389
 PVS  C2  C1   aromatic  1.389  0.020  1.389
 PVS  C2  C3   aromatic  1.386  0.020  1.386
 PVS  C2  H2   single    0.930  0.020  1.080
 PVS  C3  C4   aromatic  1.389  0.020  1.389
 PVS  C3  H3   single    0.930  0.020  1.080
 PVS  C4  C5   aromatic  1.389  0.020  1.389
 PVS  C4  H4   single    0.930  0.020  1.080
 PVS  C5  H5   single    0.930  0.020  1.080
 PVS  C6  C5   aromatic  1.387  0.020  1.387
 PVS  C6  H6   single    0.930  0.020  1.080
 PVS  C7  H7   single    0.930  0.020  1.080
 PVS  C7  C8   double    1.323  0.020  1.323
 PVS  C8  H8   single    0.930  0.020  1.080
 PVS  C8  H8A  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
 PVS  C1   S   C7  103.37  3.000
 PVS  C7   S   O2  108.85  3.000
 PVS  C1   S   O2  108.46  3.000
 PVS  O2   S   O1  119.33  3.000
 PVS  C7   S   O1  107.55  3.000
 PVS  C1   S   O1  108.13  3.000
 PVS  C8   C7  H7  124.05  3.000
 PVS  C8   C7  S   121.27  3.000
 PVS  H7   C7  S   114.67  3.000
 PVS  C6   C1  C2  121.63  3.000
 PVS  C2   C1  S   119.24  3.000
 PVS  C6   C1  S   119.14  3.000
 PVS  H2   C2  C3  120.04  3.000
 PVS  H2   C2  C1  121.09  3.000
 PVS  C3   C2  C1  118.87  3.000
 PVS  H3   C3  C4  120.23  3.000
 PVS  H3   C3  C2  119.61  3.000
 PVS  C4   C3  C2  120.16  3.000
 PVS  H4   C4  C5  119.86  3.000
 PVS  H4   C4  C3  119.81  3.000
 PVS  C5   C4  C3  120.33  3.000
 PVS  H5   C5  C6  119.56  3.000
 PVS  C6   C5  C4  120.15  3.000
 PVS  H5   C5  C4  120.29  3.000
 PVS  H6   C6  C5  120.05  3.000
 PVS  H6   C6  C1  121.09  3.000
 PVS  C5   C6  C1  118.87  3.000
 PVS  H8A  C8  H8  117.14  3.000
 PVS  H8A  C8  C7  122.76  3.000
 PVS  H8   C8  C7  120.10  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
 PVS  CONST_01  C4  C5  C6  C1    0.00   0.0  0
 PVS  CONST_02  C4  C3  C2  C1    0.00   0.0  0
 PVS  CONST_03  C5  C6  C1  C2    0.00   0.0  0
 PVS  CONST_04  C5  C4  C3  C2    0.00   0.0  0
 PVS  CONST_05  C6  C1  C2  C3    0.00   0.0  0
 PVS  CONST_06  C6  C5  C4  C3    0.00   0.0  0
 PVS  CONST_07  C5  C6  C1  S   180.00   0.0  0
 PVS  CONST_08  C3  C2  C1  S   180.00   0.0  0
 PVS  CONST_09  H5  C5  C6  C1  180.00   0.0  0
 PVS  CONST_10  H3  C3  C2  C1  180.00   0.0  0
 PVS  CONST_11  H6  C6  C1  C2  180.00   0.0  0
 PVS  CONST_12  H4  C4  C3  C2  180.00   0.0  0
 PVS  CONST_13  H2  C2  C3  C4  180.00   0.0  0
 PVS  Var_01    C6  C1  S   O1  -25.65  30.0  2
 PVS  Var_02    C8  C7  S   C1  114.03  30.0  3
 PVS  Var_03    H8  C8  C7  S   178.28   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
 PVS  plan-1  S    0.020
 PVS  plan-1  C1   0.020
 PVS  plan-1  C2   0.020
 PVS  plan-1  C3   0.020
 PVS  plan-1  C4   0.020
 PVS  plan-1  C5   0.020
 PVS  plan-1  C6   0.020
 PVS  plan-1  H2   0.020
 PVS  plan-1  H3   0.020
 PVS  plan-1  H4   0.020
 PVS  plan-1  H5   0.020
 PVS  plan-1  H6   0.020
 PVS  plan-2  S    0.020
 PVS  plan-2  C7   0.020
 PVS  plan-2  H7   0.020
 PVS  plan-2  C8   0.020
 PVS  plan-2  H8   0.020
 PVS  plan-2  H8A  0.020

