# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 24 21:45:32 2022
#   Inital geometry file: a 33 line input string
#   Ligand name: 1lambda~6~,2-thiazetidine-1,1-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=[S]1(=O)CCN1
#
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
 XGS  XGS  1lambda~6~,2-thiazetidine-1,1-dione  ligand  11  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_XGS
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
 XGS  O01   O  OS  0  -0.648  -6.2934   7.0472   1.3092
 XGS  S02   S  S   0   1.355  -5.6093   7.7756   0.2580
 XGS  O03   O  OS  0  -0.656  -6.3954   8.1537  -0.9073
 XGS  C04   C  C   0  -0.654  -4.4910   9.0776   0.8092
 XGS  C05   C  C   0  -0.267  -3.3828   8.3540   0.0287
 XGS  N06   N  N   0  -0.725  -4.1308   7.0918  -0.1355
 XGS  H041  H  H   0   0.323  -4.7696  10.0703   0.4663
 XGS  H042  H  H   0   0.321  -4.3687   9.0586   1.8902
 XGS  H051  H  H   0   0.268  -3.1560   8.8475  -0.9157
 XGS  H052  H  H   0   0.275  -2.4669   8.2105   0.5973
 XGS  H061  H  H   0   0.407  -4.0494   6.5746  -1.0052

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
 XGS  S02  O01   double  1.450  0.020  1.450
 XGS  O03  S02   double  1.456  0.020  1.456
 XGS  C04  S02   single  1.803  0.020  1.803
 XGS  C05  C04   single  1.537  0.020  1.537
 XGS  N06  C05   single  1.476  0.020  1.476
 XGS  S02  N06   single  1.676  0.020  1.676
 XGS  C04  H041  single  0.970  0.020  1.090
 XGS  C04  H042  single  0.970  0.020  1.090
 XGS  C05  H051  single  0.970  0.020  1.090
 XGS  C05  H052  single  0.970  0.020  1.090
 XGS  N06  H061  single  0.890  0.020  1.040

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
 XGS  N06   S02  C04    79.58  3.000
 XGS  N06   S02  O03   113.23  3.000
 XGS  C04   S02  O03   113.09  3.000
 XGS  N06   S02  O01   112.42  3.000
 XGS  C04   S02  O01   115.70  3.000
 XGS  O03   S02  O01   117.13  3.000
 XGS  H042  C04  H041  111.00  3.000
 XGS  H042  C04  C05   114.54  3.000
 XGS  H041  C04  C05   117.06  3.000
 XGS  H042  C04  S02   111.15  3.000
 XGS  H041  C04  S02   113.85  3.000
 XGS  C05   C04  S02    87.25  3.000
 XGS  H052  C05  H051  109.73  3.000
 XGS  H052  C05  N06   111.84  3.000
 XGS  H051  C05  N06   113.35  3.000
 XGS  H052  C05  C04   113.83  3.000
 XGS  H051  C05  C04   112.16  3.000
 XGS  N06   C05  C04    95.38  3.000
 XGS  H061  N06  C05   119.35  3.000
 XGS  H061  N06  S02   118.67  3.000
 XGS  C05   N06  S02    94.13  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
 XGS  Var_01  N06  C05  C04  S02  -14.83  30.0  1

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
 XGS  plan-1  S02   0.020
 XGS  plan-1  C05   0.020
 XGS  plan-1  N06   0.020
 XGS  plan-1  H061  0.020

