# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 24 21:05:35 2022
#   Inital geometry file: a 35 line input string
#   Ligand name: 1lambda~6~-thietane-1,1-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=[S]1(=O)CCC1
#
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
 XFV  XFV  1lambda~6~-thietane-1,1-dione  ligand  12  6  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_XFV
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
 XFV  O01   O  OS  0  -0.659  -16.2829  25.0138   1.0314
 XFV  S02   S  S   0   1.202  -15.2058  25.6468   0.2834
 XFV  O03   O  OS  0  -0.678  -14.6401  24.9313  -0.8574
 XFV  C04   C  C   0  -0.595  -15.4463  27.3913  -0.1313
 XFV  C05   C  C   0  -0.479  -14.0187  27.6671   0.3809
 XFV  C06   C  C   0  -0.594  -13.8769  26.4046   1.2545
 XFV  H042  H  H   0   0.313  -15.6643  27.5856  -1.1788
 XFV  H041  H  H   0   0.303  -16.2176  27.8179   0.5092
 XFV  H052  H  H   0   0.278  -13.2997  27.6683  -0.4354
 XFV  H051  H  H   0   0.292  -13.9263  28.5962   0.9371
 XFV  H062  H  H   0   0.313  -12.9317  25.8666   1.2311
 XFV  H061  H  H   0   0.303  -14.2075  26.5582   2.2811

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
 XFV  S02  O01   double  1.456  0.020  1.456
 XFV  O03  S02   double  1.461  0.020  1.461
 XFV  C04  S02   single  1.809  0.020  1.809
 XFV  C05  C04   single  1.542  0.020  1.542
 XFV  C06  C05   single  1.542  0.020  1.542
 XFV  S02  C06   single  1.812  0.020  1.812
 XFV  C04  H042  single  0.970  0.020  1.090
 XFV  C04  H041  single  0.970  0.020  1.090
 XFV  C05  H052  single  0.970  0.020  1.090
 XFV  C05  H051  single  0.970  0.020  1.090
 XFV  C06  H062  single  0.970  0.020  1.090
 XFV  C06  H061  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
 XFV  C06   S02  C04    79.46  3.000
 XFV  C06   S02  O03   109.84  3.000
 XFV  C04   S02  O03   110.17  3.000
 XFV  C06   S02  O01   116.68  3.000
 XFV  C04   S02  O01   116.01  3.000
 XFV  O03   S02  O01   118.34  3.000
 XFV  H041  C04  H042  110.75  3.000
 XFV  H041  C04  C05   112.97  3.000
 XFV  H042  C04  C05   118.27  3.000
 XFV  H041  C04  S02   109.69  3.000
 XFV  H042  C04  S02   114.82  3.000
 XFV  C05   C04  S02    88.47  3.000
 XFV  H051  C05  H052  109.08  3.000
 XFV  H051  C05  C06   113.72  3.000
 XFV  H052  C05  C06   111.42  3.000
 XFV  H051  C05  C04   113.69  3.000
 XFV  H052  C05  C04   111.28  3.000
 XFV  C06   C05  C04    97.29  3.000
 XFV  H061  C06  H062  110.71  3.000
 XFV  H061  C06  C05   112.99  3.000
 XFV  H062  C06  C05   118.21  3.000
 XFV  H061  C06  S02   109.96  3.000
 XFV  H062  C06  S02   114.77  3.000
 XFV  C05   C06  S02    88.36  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
 XFV  Var_01  C06  C05  C04  S02  -20.58  30.0  1

