# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Mar 20 01:56:10 2022
#   Inital geometry file: a 53 line input string
#   Ligand name: phenylmethanesulfonyl fluoride
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: FS(=O)(=O)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
 PMF  PMF  'phenylmethanesulfonyl fluoride'  ligand  18  11  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_PMF
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
 PMF  C9    C  CR16  0  -0.240   2.8582   1.1983   0.2069
 PMF  C10   C  CR16  0  -0.270   1.5716   1.2158  -0.3114
 PMF  C5    C  CR16  0  -0.254   3.4934  -0.0124   0.4509
 PMF  C7    C  CR16  0  -0.240   2.8406  -1.2060   0.1715
 PMF  C6    C  CR16  0  -0.269   1.5544  -1.1897  -0.3477
 PMF  C8    C  CR6   0   0.071   0.9165   0.0217  -0.5967
 PMF  C4    C  CH2   0  -0.728  -0.4765   0.0410  -1.1506
 PMF  O2    O  OS    0  -0.612  -1.5964  -1.2672   0.8881
 PMF  O1    O  OS    0  -0.612  -1.5823   1.2321   0.9651
 PMF  S1    S  S     0   1.543  -1.6262   0.0045   0.2150
 PMF  F1    F  F     0  -0.414  -2.9995   0.0360  -0.6110
 PMF  HC9   H  HCR6  0   0.265   3.3645   2.1305   0.4194
 PMF  H10C  H  HCR6  0   0.265   1.0821   2.1617  -0.5064
 PMF  HC5   H  HCR6  0   0.265   4.4974  -0.0255   0.8546
 PMF  HC7   H  HCR6  0   0.264   3.3325  -2.1514   0.3578
 PMF  HC6   H  HCR6  0   0.266   1.0516  -2.1226  -0.5697
 PMF  HC41  H  HCH2  0   0.351  -0.6950  -0.8292  -1.7706
 PMF  HC42  H  HCH2  0   0.351  -0.6894   0.9477  -1.7179

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
 PMF  C9   C10   aromatic  1.387  0.020  1.387
 PMF  C9   C5    aromatic  1.389  0.020  1.389
 PMF  C9   HC9   single    0.930  0.020  1.080
 PMF  C10  C8    aromatic  1.392  0.020  1.392
 PMF  C10  H10C  single    0.930  0.020  1.080
 PMF  C5   C7    aromatic  1.389  0.020  1.389
 PMF  C5   HC5   single    0.930  0.020  1.080
 PMF  C7   C6    aromatic  1.387  0.020  1.387
 PMF  C7   HC7   single    0.930  0.020  1.080
 PMF  C6   C8    aromatic  1.392  0.020  1.392
 PMF  C6   HC6   single    0.930  0.020  1.080
 PMF  C8   C4    single    1.499  0.020  1.499
 PMF  C4   S1    single    1.786  0.020  1.786
 PMF  C4   HC41  single    0.970  0.020  1.090
 PMF  C4   HC42  single    0.970  0.020  1.090
 PMF  O2   S1    double    1.439  0.020  1.439
 PMF  O1   S1    double    1.439  0.020  1.439
 PMF  S1   F1    single    1.603  0.020  1.603

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
 PMF  HC9   C9   C5    120.17  3.000
 PMF  HC9   C9   C10   119.77  3.000
 PMF  C5    C9   C10   120.05  3.000
 PMF  H10C  C10  C8    119.99  3.000
 PMF  H10C  C10  C9    119.84  3.000
 PMF  C8    C10  C9    120.16  3.000
 PMF  HC5   C5   C7    120.05  3.000
 PMF  HC5   C5   C9    120.02  3.000
 PMF  C7    C5   C9    119.92  3.000
 PMF  HC7   C7   C6    119.75  3.000
 PMF  HC7   C7   C5    120.17  3.000
 PMF  C6    C7   C5    120.07  3.000
 PMF  HC6   C6   C8    120.04  3.000
 PMF  HC6   C6   C7    119.81  3.000
 PMF  C8    C6   C7    120.14  3.000
 PMF  C4    C8   C6    120.22  3.000
 PMF  C4    C8   C10   120.14  3.000
 PMF  C6    C8   C10   119.64  3.000
 PMF  HC42  C4   HC41  109.18  3.000
 PMF  HC42  C4   S1    106.81  3.000
 PMF  HC41  C4   S1    106.83  3.000
 PMF  HC42  C4   C8    112.60  3.000
 PMF  HC41  C4   C8    112.70  3.000
 PMF  S1    C4   C8    108.39  3.000
 PMF  F1    S1   O1    106.14  3.000
 PMF  F1    S1   O2    106.03  3.000
 PMF  O1    S1   O2    120.62  3.000
 PMF  F1    S1   C4     99.04  3.000
 PMF  O1    S1   C4    111.19  3.000
 PMF  O2    S1   C4    111.25  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
 PMF  CONST_01  C6    C8   C10  C9     0.00   0.0  0
 PMF  CONST_02  C6    C7   C5   C9     0.00   0.0  0
 PMF  CONST_03  C7    C5   C9   C10    0.00   0.0  0
 PMF  CONST_04  C7    C6   C8   C10    0.00   0.0  0
 PMF  CONST_05  C8    C10  C9   C5     0.00   0.0  0
 PMF  CONST_06  C8    C6   C7   C5     0.00   0.0  0
 PMF  CONST_07  C4    C8   C10  C9   180.00   0.0  0
 PMF  CONST_08  C4    C8   C6   C7   180.00   0.0  0
 PMF  CONST_09  HC7   C7   C5   C9   180.00   0.0  0
 PMF  CONST_10  HC5   C5   C9   C10  180.00   0.0  0
 PMF  CONST_11  HC6   C6   C8   C10  180.00   0.0  0
 PMF  CONST_12  H10C  C10  C9   C5   180.00   0.0  0
 PMF  CONST_13  HC9   C9   C5   C7   180.00   0.0  0
 PMF  Var_01    S1    C4   C8   C10  -90.38  30.0  2
 PMF  Var_02    O2    S1   C4   C8   -68.94  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
 PMF  plan-1  C9    0.020
 PMF  plan-1  C10   0.020
 PMF  plan-1  C5    0.020
 PMF  plan-1  C7    0.020
 PMF  plan-1  C6    0.020
 PMF  plan-1  C8    0.020
 PMF  plan-1  C4    0.020
 PMF  plan-1  HC9   0.020
 PMF  plan-1  H10C  0.020
 PMF  plan-1  HC5   0.020
 PMF  plan-1  HC7   0.020
 PMF  plan-1  HC6   0.020

