# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 09:46:02 2020
#   Inital geometry file: a 37 line input string
#   Ligand name: 1,1-bis(oxidanylidene)thietan-3-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC1C[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
 HV2  HV2  1,1-bis(oxidanylidene)thietan-3-ol  ligand  13  7  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_HV2
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
 HV2  C2   C  C     0   0.053  -1.4526   0.2851  -0.0068
 HV2  C3   C  C     0  -0.626  -0.5090  -0.1557   1.1308
 HV2  C7   C  C     0  -0.636  -0.5202  -0.1161  -1.1832
 HV2  O1   O  OH1   0  -0.644  -2.6716  -0.3793   0.0588
 HV2  S4   S  S     0   1.208   0.8646  -0.1095  -0.0341
 HV2  O5   O  OS    0  -0.681   1.5054   1.2035  -0.0138
 HV2  O6   O  OS    0  -0.666   1.7094  -1.2963  -0.0548
 HV2  H11  H  H     0   0.324  -0.4082   0.4982   1.9941
 HV2  H10  H  H     0   0.312  -0.6989  -1.1852   1.4370
 HV2  H12  H  H     0   0.312  -0.7152  -1.1335  -1.5242
 HV2  H13  H  H     0   0.321  -0.4279   0.5694  -2.0228
 HV2  H8   H  HOH1  0   0.465  -3.2749   0.0251  -0.5732
 HV2  H9   H  H     0   0.258  -1.5726   1.3720   0.0091

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
 HV2  C2  C3   single  1.542  0.020  1.542
 HV2  C2  C7   single  1.554  0.020  1.554
 HV2  C2  O1   single  1.390  0.020  1.390
 HV2  C3  S4   single  1.802  0.020  1.802
 HV2  C7  S4   single  1.799  0.020  1.799
 HV2  S4  O5   double  1.461  0.020  1.461
 HV2  S4  O6   double  1.457  0.020  1.457
 HV2  C3  H11  single  0.970  0.020  1.090
 HV2  C3  H10  single  0.970  0.020  1.090
 HV2  C7  H12  single  0.970  0.020  1.090
 HV2  C7  H13  single  0.970  0.020  1.090
 HV2  O1  H8   single  0.850  0.020  0.980
 HV2  C2  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
 HV2  H9   C2  O1   112.22  3.000
 HV2  H9   C2  C7   109.47  3.000
 HV2  O1   C2  C7   116.01  3.000
 HV2  H9   C2  C3   109.91  3.000
 HV2  O1   C2  C3   111.42  3.000
 HV2  C7   C2  C3    96.75  3.000
 HV2  H10  C3  H11  111.14  3.000
 HV2  H10  C3  S4   109.78  3.000
 HV2  H11  C3  S4   115.29  3.000
 HV2  H10  C3  C2   111.73  3.000
 HV2  H11  C3  C2   118.06  3.000
 HV2  S4   C3  C2    88.98  3.000
 HV2  H13  C7  H12  111.20  3.000
 HV2  H13  C7  S4   115.17  3.000
 HV2  H12  C7  S4   109.92  3.000
 HV2  H13  C7  C2   118.21  3.000
 HV2  H12  C7  C2   111.74  3.000
 HV2  S4   C7  C2    88.70  3.000
 HV2  H8   O1  C2   108.54  3.000
 HV2  O6   S4  O5   118.55  3.000
 HV2  O6   S4  C7   115.74  3.000
 HV2  O5   S4  C7   110.47  3.000
 HV2  O6   S4  C3   115.49  3.000
 HV2  O5   S4  C3   110.39  3.000
 HV2  C7   S4  C3    79.98  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
 HV2  Var_01  C7  S4  C3  C2  -16.54  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
 HV2  chir_01  C2  C3  C7  O1  negativ

