# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar 21 08:45:43 2022
#   Inital geometry file: a 45 line input string
#   Ligand name: (3~{R},4~{R})-1,1-bis(oxidanylidene)thiolane-3,4-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[C@H]1C[S](=O)(=O)C[C@@H]1O
#
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
 QTQ  QTQ  (3~{R},4~{R})-1,1-bis(oxidanylidene)thiolane-3,4-diol  ligand  17  9  .  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_QTQ
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
 QTQ  C1  C  CH1   0  -0.028  21.6669  32.6847   -9.3794
 QTQ  C2  C  CH1   0  -0.024  21.0994  31.4211   -8.6931
 QTQ  C3  C  CH2   0  -0.611  19.7915  31.1144   -9.4020
 QTQ  O2  O  OH1   0  -0.649  21.9923  32.4212  -10.7188
 QTQ  O3  O  OH1   0  -0.650  20.8055  31.6737   -7.3444
 QTQ  C   C  CH2   0  -0.610  20.5398  33.7012   -9.3728
 QTQ  S   S  S     0   1.216  19.0490  32.7358   -9.7408
 QTQ  H1  H  HCH1  0   0.268  22.5256  33.0711   -8.8153
 QTQ  H2  H  HCH1  0   0.267  21.7952  30.5801   -8.8122
 QTQ  H3  H  HCH2  0   0.318  19.0998  30.5270   -8.7995
 QTQ  H4  H  HCH2  0   0.312  19.9597  30.6181  -10.3551
 QTQ  H5  H  HOH1  0   0.460  22.7099  31.7787  -10.7450
 QTQ  H6  H  HOH1  0   0.460  21.6255  31.8699   -6.8781
 QTQ  H7  H  HCH2  0   0.319  20.6525  34.4808  -10.1251
 QTQ  H8  H  HCH2  0   0.312  20.4148  34.1534   -8.3914
 QTQ  O1  O  OS    0  -0.680  18.0036  33.0306   -8.7630
 QTQ  O   O  OS    0  -0.680  18.7117  32.8478  -11.1587

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
 QTQ  O   S   double  1.462  0.020  1.462
 QTQ  O2  C1  single  1.403  0.020  1.403
 QTQ  S   C3  single  1.815  0.020  1.815
 QTQ  S   C   single  1.814  0.020  1.814
 QTQ  S   O1  double  1.461  0.020  1.461
 QTQ  C3  C2  single  1.519  0.020  1.519
 QTQ  C   C1  single  1.518  0.020  1.518
 QTQ  C1  C2  single  1.546  0.020  1.546
 QTQ  C2  O3  single  1.403  0.020  1.403
 QTQ  C1  H1  single  0.970  0.020  1.090
 QTQ  C2  H2  single  0.970  0.020  1.090
 QTQ  C3  H3  single  0.970  0.020  1.090
 QTQ  C3  H4  single  0.970  0.020  1.090
 QTQ  O2  H5  single  0.850  0.020  0.980
 QTQ  O3  H6  single  0.850  0.020  0.980
 QTQ  C   H7  single  0.970  0.020  1.090
 QTQ  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
 QTQ  H1  C1  C   110.06  3.000
 QTQ  H1  C1  O2  112.04  3.000
 QTQ  C   C1  O2  107.58  3.000
 QTQ  H1  C1  C2  110.29  3.000
 QTQ  C   C1  C2  105.84  3.000
 QTQ  O2  C1  C2  110.81  3.000
 QTQ  H2  C2  O3  112.02  3.000
 QTQ  H2  C2  C3  109.90  3.000
 QTQ  O3  C2  C3  107.73  3.000
 QTQ  H2  C2  C1  110.20  3.000
 QTQ  O3  C2  C1  110.88  3.000
 QTQ  C3  C2  C1  105.90  3.000
 QTQ  H4  C3  H3  109.69  3.000
 QTQ  H4  C3  S   107.89  3.000
 QTQ  H3  C3  S   108.97  3.000
 QTQ  H4  C3  C2  111.59  3.000
 QTQ  H3  C3  C2  113.43  3.000
 QTQ  S   C3  C2  105.01  3.000
 QTQ  H5  O2  C1  108.90  3.000
 QTQ  H6  O3  C2  108.88  3.000
 QTQ  H8  C   H7  109.72  3.000
 QTQ  H8  C   S   108.05  3.000
 QTQ  H7  C   S   109.02  3.000
 QTQ  H8  C   C1  111.57  3.000
 QTQ  H7  C   C1  113.55  3.000
 QTQ  S   C   C1  104.66  3.000
 QTQ  O   S   C   110.22  3.000
 QTQ  C   S   O1  110.17  3.000
 QTQ  O   S   O1  117.94  3.000
 QTQ  O1  S   C3  110.36  3.000
 QTQ  C   S   C3   95.82  3.000
 QTQ  O   S   C3  110.12  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
 QTQ  Var_01  C3  S  C   C1  15.65  30.0  1
 QTQ  Var_02  C   S  C3  C2  13.04  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
 QTQ  chir_01  C1  O2  C   C2  negativ
 QTQ  chir_02  C2  O3  C1  C3  positiv

