# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar 21 11:51:45 2022
#   Inital geometry file: a 38 line input string
#   Ligand name: thiolane 1-oxide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=[S]1CCCC1
#
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
 QZT  QZT  'thiolane 1-oxide         '  ligand  14  6  .  2022-08-10  2022-08-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_QZT
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
 QZT  C   C  CH2   0  -0.606  20.2585  31.5758   -9.6010
 QZT  O   O  O     0  -0.787  20.2620  32.1430   -6.9928
 QZT  C1  C  CH2   0  -0.446  19.4787  32.8378   -9.9240
 QZT  C2  C  CH2   0  -0.438  20.5132  33.9623   -9.9271
 QZT  C3  C  CH2   0  -0.607  21.5201  33.6971   -8.7967
 QZT  S   S  S3    0   0.718  21.2454  32.0055   -8.1342
 QZT  H1  H  HCH2  0   0.297  19.6552  30.7008   -9.3606
 QZT  H2  H  HCH2  0   0.275  20.9582  31.3171  -10.3994
 QZT  H4  H  HCH2  0   0.245  18.7176  33.0078   -9.1611
 QZT  H5  H  HCH2  0   0.263  18.9690  32.7538  -10.8841
 QZT  H6  H  HCH2  0   0.247  21.0397  33.9659  -10.8822
 QZT  H7  H  HCH2  0   0.262  20.0461  34.9397   -9.8103
 QZT  H8  H  HCH2  0   0.284  22.5545  33.7622   -9.1326
 QZT  H9  H  HCH2  0   0.292  21.3997  34.3570   -7.9378

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
 QZT  C2  C1  single  1.528  0.020  1.528
 QZT  C2  C3  single  1.537  0.020  1.537
 QZT  C1  C   single  1.518  0.020  1.518
 QZT  C   S   single  1.819  0.020  1.819
 QZT  C3  S   single  1.837  0.020  1.837
 QZT  S   O   double  1.513  0.020  1.513
 QZT  C   H1  single  0.970  0.020  1.090
 QZT  C   H2  single  0.970  0.020  1.090
 QZT  C1  H4  single  0.970  0.020  1.090
 QZT  C1  H5  single  0.970  0.020  1.090
 QZT  C2  H6  single  0.970  0.020  1.090
 QZT  C2  H7  single  0.970  0.020  1.090
 QZT  C3  H8  single  0.970  0.020  1.090
 QZT  C3  H9  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
 QZT  H2  C   H1  109.00  3.000
 QZT  H2  C   S   107.32  3.000
 QZT  H1  C   S   108.19  3.000
 QZT  H2  C   C1  111.73  3.000
 QZT  H1  C   C1  115.47  3.000
 QZT  S   C   C1  104.70  3.000
 QZT  H5  C1  H4  107.56  3.000
 QZT  H5  C1  C2  111.81  3.000
 QZT  H4  C1  C2  111.04  3.000
 QZT  H5  C1  C   111.32  3.000
 QZT  H4  C1  C   109.82  3.000
 QZT  C2  C1  C   105.33  3.000
 QZT  H7  C2  H6  107.33  3.000
 QZT  H7  C2  C3  110.90  3.000
 QZT  H6  C2  C3  109.17  3.000
 QZT  H7  C2  C1  111.70  3.000
 QZT  H6  C2  C1  109.33  3.000
 QZT  C3  C2  C1  108.37  3.000
 QZT  H9  C3  H8  108.16  3.000
 QZT  H9  C3  S   104.88  3.000
 QZT  H8  C3  S   107.95  3.000
 QZT  H9  C3  C2  113.76  3.000
 QZT  H8  C3  C2  112.64  3.000
 QZT  S   C3  C2  109.04  3.000
 QZT  C3  S   O   106.59  3.000
 QZT  O   S   C   106.09  3.000
 QZT  C3  S   C    90.45  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
 QZT  Var_01  C3  C2  C1  C   -38.15  30.0  1
 QZT  Var_02  C2  C3  S   C    15.67  30.0  1
 QZT  Var_03  S   C3  C2  C1   10.46  30.0  1
 QZT  Var_04  C3  S   C   C1  -37.51  30.0  1
 QZT  Var_05  S   C   C1  C2   49.44  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
 QZT  plan-1  C   0.020
 QZT  plan-1  O   0.020
 QZT  plan-1  C3  0.020
 QZT  plan-1  S   0.020

