# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 18 01:35:01 2020
#   Inital geometry file: a 70 line input string
#   Ligand name: ethyl (2Z,4R)-2-(sulfamoylimino)-1,3-thiazolidine-4-carboxylate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOC(=O)[C@@H]1CSC(N1)=N[S](N)(=O)=O
#
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
 0VZ  0VZ  'ethyl (2Z,4R)-2-(sulfamoylimino)-1,3-thiazolidine-4-carboxylate'  ligand  26  15  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_0VZ
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
 0VZ  C2   C  C     0   0.379  -0.8646  -0.2266   0.0177
 0VZ  C11  C  C     0   0.596   2.7054  -0.7914   0.1950
 0VZ  C14  C  CH2   0  -0.183   5.0545  -0.5312   0.3545
 0VZ  C15  C  CH3   0  -0.690   6.1008   0.3982  -0.2070
 0VZ  S1   S  S2    0   0.105  -0.5644   1.5144  -0.0188
 0VZ  N3   N  N     0  -0.621  -1.9889  -0.8553   0.0912
 0VZ  N4   N  NH1   0  -0.600   0.2842  -0.9057  -0.0541
 0VZ  C5   C  CH1   0  -0.152   1.4662  -0.1669  -0.4154
 0VZ  C6   C  CH2   0  -0.591   1.2303   1.2467   0.1122
 0VZ  S7   S  S     0   1.448  -3.4230  -0.0942   0.2324
 0VZ  N8   N  NC2   0  -0.882  -4.3309  -0.6310  -1.0252
 0VZ  O9   O  OS    0  -0.668  -4.0626  -0.5902   1.4358
 0VZ  O10  O  OS    0  -0.667  -3.2807   1.3461   0.0536
 0VZ  O12  O  O     0  -0.430   2.7015  -1.7779   0.8815
 0VZ  O13  O  O2    0  -0.449   3.7717  -0.0955  -0.1383
 0VZ  H1   H  HCH2  0   0.244   5.2323  -1.5604   0.0386
 0VZ  H2   H  HCH2  0   0.244   5.0484  -0.5055   1.4456
 0VZ  H3   H  HCH3  0   0.243   7.0795   0.0918   0.1601
 0VZ  H4   H  HCH3  0   0.239   6.1257   0.3627  -1.2959
 0VZ  H5   H  HCH3  0   0.239   5.9342   1.4285   0.1066
 0VZ  H6   H  HNH1  0   0.421   0.2416  -1.9067  -0.1815
 0VZ  H7   H  HCH1  0   0.321   1.5898  -0.1409  -1.5048
 0VZ  H8   H  HCH2  0   0.317   1.7499   1.9945  -0.4798
 0VZ  H9   H  HCH2  0   0.311   1.5223   1.3491   1.1573
 0VZ  H10  H  HNC2  0   0.414  -4.5016  -1.6301  -0.9944
 0VZ  H11  H  HNC2  0   0.412  -3.9583  -0.3595  -1.9285

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
 0VZ  C14  O13  single  1.442  0.020  1.442
 0VZ  C14  C15  single  1.508  0.020  1.508
 0VZ  O13  C11  single  1.316  0.020  1.316
 0VZ  C11  C5   single  1.516  0.020  1.516
 0VZ  C11  O12  double  1.202  0.020  1.202
 0VZ  C5   C6   single  1.527  0.020  1.527
 0VZ  C5   N4   single  1.440  0.020  1.440
 0VZ  C6   S1   single  1.819  0.020  1.819
 0VZ  N4   C2   single  1.336  0.020  1.336
 0VZ  S1   C2   single  1.767  0.020  1.767
 0VZ  C2   N3   double  1.290  0.020  1.290
 0VZ  N3   S7   single  1.630  0.020  1.630
 0VZ  N8   S7   single  1.641  0.020  1.641
 0VZ  O9   S7   double  1.450  0.020  1.450
 0VZ  S7   O10  double  1.458  0.020  1.458
 0VZ  C14  H1   single  0.970  0.020  1.090
 0VZ  C14  H2   single  0.970  0.020  1.090
 0VZ  C15  H3   single  0.970  0.020  1.090
 0VZ  C15  H4   single  0.970  0.020  1.090
 0VZ  C15  H5   single  0.970  0.020  1.090
 0VZ  N4   H6   single  0.890  0.020  1.040
 0VZ  C5   H7   single  0.970  0.020  1.090
 0VZ  C6   H8   single  0.970  0.020  1.090
 0VZ  C6   H9   single  0.970  0.020  1.090
 0VZ  N8   H10  single  0.890  0.020  1.040
 0VZ  N8   H11  single  0.890  0.020  1.040

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
 0VZ  N4   C2   N3   120.30  3.000
 0VZ  N3   C2   S1   129.00  3.000
 0VZ  N4   C2   S1   110.70  3.000
 0VZ  O13  C11  O12  125.54  3.000
 0VZ  O12  C11  C5   124.44  3.000
 0VZ  O13  C11  C5   110.03  3.000
 0VZ  H2   C14  H1   108.21  3.000
 0VZ  H2   C14  O13  109.25  3.000
 0VZ  H1   C14  O13  109.34  3.000
 0VZ  H2   C14  C15  111.20  3.000
 0VZ  H1   C14  C15  111.13  3.000
 0VZ  O13  C14  C15  107.69  3.000
 0VZ  H5   C15  H4   108.78  3.000
 0VZ  H5   C15  H3   107.84  3.000
 0VZ  H4   C15  H3   107.88  3.000
 0VZ  H5   C15  C14  111.69  3.000
 0VZ  H4   C15  C14  111.58  3.000
 0VZ  H3   C15  C14  108.94  3.000
 0VZ  C6   S1   C2    91.21  3.000
 0VZ  S7   N3   C2   122.96  3.000
 0VZ  H6   N4   C5   120.76  3.000
 0VZ  H6   N4   C2   118.31  3.000
 0VZ  C5   N4   C2   117.28  3.000
 0VZ  H7   C5   C6   109.80  3.000
 0VZ  H7   C5   N4   110.72  3.000
 0VZ  C6   C5   N4   105.16  3.000
 0VZ  H7   C5   C11  108.52  3.000
 0VZ  N4   C5   C11  111.02  3.000
 0VZ  C6   C5   C11  111.62  3.000
 0VZ  H9   C6   H8   109.26  3.000
 0VZ  H9   C6   C5   112.14  3.000
 0VZ  H8   C6   C5   112.03  3.000
 0VZ  H9   C6   S1   108.63  3.000
 0VZ  H8   C6   S1   109.35  3.000
 0VZ  C5   C6   S1   105.29  3.000
 0VZ  O10  S7   O9   118.85  3.000
 0VZ  O10  S7   N8   106.44  3.000
 0VZ  O9   S7   N8   106.26  3.000
 0VZ  O10  S7   N3   111.40  3.000
 0VZ  O9   S7   N3   107.47  3.000
 0VZ  N8   S7   N3   105.52  3.000
 0VZ  H11  N8   H10  110.66  3.000
 0VZ  H11  N8   S7   113.06  3.000
 0VZ  H10  N8   S7   113.08  3.000
 0VZ  C14  O13  C11  118.33  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
 0VZ  CONST_01  C5   N4   C2   S1     0.00   0.0  0
 0VZ  CONST_02  C5   N4   C2   N3   180.00   0.0  0
 0VZ  CONST_03  H6   N4   C2   S1   180.00   0.0  0
 0VZ  CONST_04  S7   N3   C2   S1     0.00   0.0  0
 0VZ  CONST_05  S7   N3   C2   N4   180.00   0.0  0
 0VZ  Var_01    C5   C6   S1   C2    23.54  30.0  1
 0VZ  Var_02    N8   S7   N3   C2   124.01  30.0  3
 0VZ  Var_03    C5   C11  O13  C14  179.72  30.0  3
 0VZ  Var_04    C15  C14  O13  C11  178.01  30.0  1
 0VZ  Var_05    H10  N8   S7   N3    62.13  30.0  3
 0VZ  Var_06    H3   C15  C14  O13  179.53  30.0  3

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
 0VZ  chir_01  C5  C11  C6  N4  positiv

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
 0VZ  plan-1  C2   0.020
 0VZ  plan-1  S1   0.020
 0VZ  plan-1  N3   0.020
 0VZ  plan-1  N4   0.020
 0VZ  plan-1  C5   0.020
 0VZ  plan-1  S7   0.020
 0VZ  plan-1  H6   0.020
 0VZ  plan-2  C11  0.020
 0VZ  plan-2  C5   0.020
 0VZ  plan-2  O12  0.020
 0VZ  plan-2  O13  0.020

