# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar 21 10:50:02 2022
#   Inital geometry file: a 43 line input string
#   Ligand name: (3~{R})-1,1-bis(oxidanylidene)thiolan-3-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[C@@H]1CC[S](=O)(=O)C1
#
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
 QXE  QXE  (3~{R})-1,1-bis(oxidanylidene)thiolan-3-ol  ligand  16  8  .  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_QXE
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
 QXE  C1  C  CH2   0  -0.485  21.5270  31.4614   -8.6480
 QXE  C2  C  CH1   0  -0.006  22.0390  32.7709   -9.2609
 QXE  C3  C  CH2   0  -0.616  20.8747  33.7404   -9.1670
 QXE  O2  O  OH1   0  -0.651  22.3502  32.6228  -10.6240
 QXE  C   C  CH2   0  -0.600  20.1852  31.1439   -9.3006
 QXE  S   S  S     0   1.217  19.4329  32.7602   -9.6581
 QXE  H1  H  HCH2  0   0.264  21.4054  31.5941   -7.5719
 QXE  H2  H  HCH2  0   0.283  22.2365  30.6464   -8.7983
 QXE  H3  H  HCH1  0   0.261  22.8889  33.1548   -8.6854
 QXE  H4  H  HCH2  0   0.318  20.9553  34.6095   -9.8193
 QXE  H5  H  HCH2  0   0.309  20.7265  34.0645   -8.1372
 QXE  H6  H  HOH1  0   0.458  23.0619  31.9795  -10.7087
 QXE  H7  H  HCH2  0   0.309  19.5066  30.5861   -8.6585
 QXE  H8  H  HCH2  0   0.303  20.2953  30.6226  -10.2497
 QXE  O1  O  OS    0  -0.683  18.3092  33.0189   -8.7589
 QXE  O   O  OS    0  -0.681  19.1968  32.9006  -11.0934

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
 QXE  O   S   double  1.461  0.020  1.461
 QXE  O2  C2  single  1.406  0.020  1.406
 QXE  S   C   single  1.818  0.020  1.818
 QXE  S   C3  single  1.811  0.020  1.811
 QXE  S   O1  double  1.462  0.020  1.462
 QXE  C   C1  single  1.526  0.020  1.526
 QXE  C3  C2  single  1.518  0.020  1.518
 QXE  C2  C1  single  1.534  0.020  1.534
 QXE  C1  H1  single  0.970  0.020  1.090
 QXE  C1  H2  single  0.970  0.020  1.090
 QXE  C2  H3  single  0.970  0.020  1.090
 QXE  C3  H4  single  0.970  0.020  1.090
 QXE  C3  H5  single  0.970  0.020  1.090
 QXE  O2  H6  single  0.850  0.020  0.980
 QXE  C   H7  single  0.970  0.020  1.090
 QXE  C   H8  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
 QXE  H2  C1  H1  107.41  3.000
 QXE  H2  C1  C   110.96  3.000
 QXE  H1  C1  C   110.44  3.000
 QXE  H2  C1  C2  111.45  3.000
 QXE  H1  C1  C2  109.11  3.000
 QXE  C   C1  C2  107.48  3.000
 QXE  H3  C2  O2  111.98  3.000
 QXE  H3  C2  C3  109.79  3.000
 QXE  O2  C2  C3  107.28  3.000
 QXE  H3  C2  C1  110.37  3.000
 QXE  C3  C2  C1  105.34  3.000
 QXE  O2  C2  C1  111.80  3.000
 QXE  H5  C3  H4  109.79  3.000
 QXE  H5  C3  S   107.99  3.000
 QXE  H4  C3  S   109.16  3.000
 QXE  H5  C3  C2  110.65  3.000
 QXE  H4  C3  C2  114.56  3.000
 QXE  S   C3  C2  104.37  3.000
 QXE  H6  O2  C2  108.62  3.000
 QXE  H8  C   H7  109.40  3.000
 QXE  H8  C   S   107.23  3.000
 QXE  H7  C   S   108.28  3.000
 QXE  H8  C   C1  112.56  3.000
 QXE  H7  C   C1  113.75  3.000
 QXE  S   C   C1  105.25  3.000
 QXE  O   S   C   110.21  3.000
 QXE  C   S   O1  110.75  3.000
 QXE  O   S   O1  117.57  3.000
 QXE  O1  S   C3  110.44  3.000
 QXE  C   S   C3   95.64  3.000
 QXE  O   S   C3  110.05  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
 QXE  Var_01  C3  S  C   C1    6.11  30.0  1
 QXE  Var_02  C   S  C3  C2   21.44  30.0  1
 QXE  Var_03  S   C  C1  C2  -32.24  30.0  1

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 QXE  chir_01  C2  O2  C3  C1  negativ

