# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Jul 20 20:43:03 2021
#   Inital geometry file: a 33 line input string
#   Ligand name: 2-sulfanylidene-1,3-thiazolidin-4-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C1CSC(=S)N1
#
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
 E60  E60  2-sulfanylidene-1,3-thiazolidin-4-one  ligand  10  7  .  2022-03-18  2022-07-24
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_E60
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
 E60  CAE  C  CH2   0  -0.702  -1.9046  -2.7614   -9.9505
 E60  CAF  C  CR5   0   0.584  -1.6332  -3.2745   -8.5559
 E60  CAG  C  CR5   0   0.035  -2.8528  -1.3249   -8.0364
 E60  NAD  N  NR15  0  -0.598  -2.1877  -2.4305   -7.6189
 E60  OAC  O  O     0  -0.399  -1.0226  -4.2750   -8.2897
 E60  SAA  S  S2    0   0.169  -2.8508  -1.2310   -9.7701
 E60  SAB  S  S1    0  -0.222  -3.5650  -0.2185   -7.0679
 E60  H1   H  HCH2  0   0.345  -2.4720  -3.5012  -10.5152
 E60  H2   H  HNR5  0   0.442  -2.1026  -2.6274   -6.6287
 E60  H3   H  HCH2  0   0.345  -0.9640  -2.5744  -10.4687

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
 E60  CAE  SAA  single  1.808  0.020  1.808
 E60  CAE  CAF  single  1.511  0.020  1.511
 E60  SAA  CAG  single  1.736  0.020  1.736
 E60  CAF  OAC  double  1.202  0.020  1.202
 E60  CAF  NAD  single  1.378  0.020  1.378
 E60  CAG  NAD  single  1.356  0.020  1.356
 E60  CAG  SAB  double  1.634  0.020  1.634
 E60  CAE  H1   single  0.970  0.020  1.090
 E60  NAD  H2   single  0.860  0.020  1.020
 E60  CAE  H3   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
 E60  H3   CAE  H1   108.62  3.000
 E60  H3   CAE  SAA  110.72  3.000
 E60  H1   CAE  SAA  110.71  3.000
 E60  H3   CAE  CAF  110.01  3.000
 E60  H1   CAE  CAF  109.95  3.000
 E60  SAA  CAE  CAF  106.82  3.000
 E60  OAC  CAF  NAD  124.32  3.000
 E60  NAD  CAF  CAE  110.34  3.000
 E60  OAC  CAF  CAE  125.34  3.000
 E60  SAB  CAG  SAA  123.77  3.000
 E60  SAB  CAG  NAD  125.69  3.000
 E60  SAA  CAG  NAD  110.55  3.000
 E60  H2   NAD  CAG  120.03  3.000
 E60  H2   NAD  CAF  120.79  3.000
 E60  CAG  NAD  CAF  119.17  3.000
 E60  CAG  SAA  CAE   93.12  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
 E60  CONST_01  CAG  NAD  CAF  CAE    0.00   0.0  0
 E60  CONST_02  OAC  CAF  NAD  CAG  180.00   0.0  0
 E60  CONST_03  H2   NAD  CAF  CAE  180.00   0.0  0
 E60  Var_01    NAD  CAG  SAA  CAE    0.02  30.0  1
 E60  Var_02    SAA  CAG  NAD  CAF    0.14  30.0  1
 E60  Var_03    SAA  CAE  CAF  NAD    0.24  30.0  1
 E60  Var_04    H1   CAE  SAA  CAG  119.56  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
 E60  plan-1  CAE  0.020
 E60  plan-1  CAF  0.020
 E60  plan-1  CAG  0.020
 E60  plan-1  NAD  0.020
 E60  plan-1  OAC  0.020
 E60  plan-1  H2   0.020
 E60  plan-2  CAG  0.020
 E60  plan-2  NAD  0.020
 E60  plan-2  SAA  0.020
 E60  plan-2  SAB  0.020

