# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 06:20:51 2020
#   Inital geometry file: a 49 line input string
#   Ligand name: (2~{R},4~{R})-1,3-thiazolidine-2,4-dicarboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)[C@@H]1CS[C@@H](N1)C(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
 5XB  5XB  '(2~{R},4~{R})-1,3-thiazolidine-2,4-dicarboxylic acid'  ligand  16  11  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_5XB
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
 5XB  C2   C  CH1    0  -0.301   1.1077  -0.0993  -0.6289
 5XB  C4   C  CH1    0  -0.204  -1.2413  -0.1831  -0.4989
 5XB  C5   C  CH2    0  -0.561  -0.9616  -1.3311   0.5029
 5XB  S1   S  S2     0  -0.107   0.8070  -1.6990   0.3405
 5XB  C4A  C  C      0   0.403  -2.5215   0.5633  -0.0748
 5XB  O42  O  O      0  -0.600  -2.3731   1.6311   0.5488
 5XB  C2A  C  C      0   0.415   2.3525   0.5750  -0.0243
 5XB  O21  O  OC    -1  -0.596   2.1598   1.5645   0.7054
 5XB  O22  O  O      0  -0.609   3.4378   0.0358  -0.3049
 5XB  N3   N  NH1    0  -0.555  -0.0799   0.6698  -0.5441
 5XB  H1   H  HCH1   0   0.252   1.3043  -0.4169  -1.6547
 5XB  H2   H  HCH1   0   0.230  -1.3906  -0.6340  -1.4852
 5XB  H3   H  HCH2   0   0.250  -1.1822  -1.0179   1.5253
 5XB  H4   H  HCH2   0   0.261  -1.5575  -2.2142   0.2760
 5XB  H7   H  HNH1   0   0.333  -0.0481   1.2565   0.2822
 5XB  O41  O  OC    -1  -0.612  -3.5940  -0.0045  -0.3539

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
 5XB  O22  C2A  deloc   1.244  0.020  1.244
 5XB  O21  C2A  deloc   1.245  0.020  1.245
 5XB  C2A  C2   single  1.539  0.020  1.539
 5XB  N3   C2   single  1.417  0.020  1.417
 5XB  N3   C4   single  1.442  0.020  1.442
 5XB  C2   S1   single  1.895  0.020  1.895
 5XB  O42  C4A  deloc   1.245  0.020  1.245
 5XB  C4   C4A  single  1.541  0.020  1.541
 5XB  C4   C5   single  1.549  0.020  1.549
 5XB  C4A  O41  deloc   1.245  0.020  1.245
 5XB  S1   C5   single  1.814  0.020  1.814
 5XB  C2   H1   single  0.970  0.020  1.090
 5XB  C4   H2   single  0.970  0.020  1.090
 5XB  C5   H3   single  0.970  0.020  1.090
 5XB  C5   H4   single  0.970  0.020  1.090
 5XB  N3   H7   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
 5XB  H1   C2   N3   111.40  3.000
 5XB  H1   C2   C2A  110.54  3.000
 5XB  N3   C2   C2A  114.61  3.000
 5XB  H1   C2   S1   105.29  3.000
 5XB  N3   C2   S1   107.13  3.000
 5XB  C2A  C2   S1   107.30  3.000
 5XB  H2   C4   N3   108.98  3.000
 5XB  H2   C4   C4A  109.51  3.000
 5XB  N3   C4   C4A  113.03  3.000
 5XB  H2   C4   C5   107.58  3.000
 5XB  C4A  C4   C5   109.32  3.000
 5XB  N3   C4   C5   108.26  3.000
 5XB  H4   C5   H3   108.49  3.000
 5XB  H4   C5   S1   110.51  3.000
 5XB  H3   C5   S1   109.82  3.000
 5XB  H4   C5   C4   111.55  3.000
 5XB  H3   C5   C4   110.88  3.000
 5XB  S1   C5   C4   105.57  3.000
 5XB  C5   S1   C2    91.68  3.000
 5XB  O42  C4A  O41  127.28  3.000
 5XB  O41  C4A  C4   115.66  3.000
 5XB  O42  C4A  C4   117.00  3.000
 5XB  O22  C2A  O21  127.74  3.000
 5XB  O21  C2A  C2   116.96  3.000
 5XB  O22  C2A  C2   115.28  3.000
 5XB  H7   N3   C4   110.00  3.000
 5XB  H7   N3   C2   109.66  3.000
 5XB  C4   N3   C2   110.85  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
 5XB  Var_01  C4  C5  S1  C2  13.60  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
 5XB  chir_01  C2  C2A  N3   S1  positiv
 5XB  chir_02  C4  N3   C4A  C5  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
 5XB  plan-1  C4   0.020
 5XB  plan-1  C4A  0.020
 5XB  plan-1  O42  0.020
 5XB  plan-1  O41  0.020
 5XB  plan-2  C2   0.020
 5XB  plan-2  C2A  0.020
 5XB  plan-2  O21  0.020
 5XB  plan-2  O22  0.020

