# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 20:52:46 2020
#   Inital geometry file: a 67 line input string
#   Ligand name: (2~{R},4~{R})-2,5,5-trimethyl-1,3-thiazolidine-2,4-dicarboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1(C)S[C@@](C)(N[C@@H]1C(O)=O)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
 5ZZ  5ZZ  '(2~{R},4~{R})-2,5,5-trimethyl-1,3-thiazolidine-2,4-dicarboxylic acid'  ligand  27  14  .  2022-07-23  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_5ZZ
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
 5ZZ  C2   C  CR5   0  -0.147  -1.2699  -0.0711   0.5642
 5ZZ  C4   C  CR15  0  -0.166   1.0677   0.0579   0.7974
 5ZZ  C5   C  CR5   0  -0.232   1.0888  -1.1631  -0.1756
 5ZZ  S1   S  S2    0   0.036  -0.6575  -1.7219  -0.0839
 5ZZ  C4A  C  C     0   0.540   2.2681   0.9619   0.6130
 5ZZ  O41  O  OH1   0  -0.579   3.3551   0.4555   1.1699
 5ZZ  N3   N  NR15  0  -0.572  -0.1425   0.8115   0.5951
 5ZZ  C2B  C  CH3   0  -0.607  -1.8700  -0.2656   1.9484
 5ZZ  C2A  C  C     0   0.581  -2.2797   0.4174  -0.4607
 5ZZ  O21  O  OH1   0  -0.579  -3.4180  -0.2444  -0.3812
 5ZZ  O22  O  O     0  -0.431  -2.0542   1.2877  -1.2631
 5ZZ  C5A  C  CH3   0  -0.628   1.9871  -2.2916   0.3131
 5ZZ  C5B  C  CH3   0  -0.639   1.4339  -0.7670  -1.6067
 5ZZ  H1   H  HCR5  0   0.296   1.0861  -0.3354   1.8192
 5ZZ  H2   H  HOH1  0   0.489   4.1192   1.0276   0.9976
 5ZZ  H3   H  HNR5  0   0.370  -0.0914   1.3617  -0.2554
 5ZZ  H5   H  HCH3  0   0.249  -1.0850  -0.5560   2.6459
 5ZZ  H6   H  HCH3  0   0.246  -2.3124   0.6675   2.3014
 5ZZ  H7   H  HCH3  0   0.245  -2.6314  -1.0421   1.9639
 5ZZ  H8   H  HOH1  0   0.492  -4.0347   0.0609  -1.0640
 5ZZ  H9   H  HCH3  0   0.242   1.7533  -2.5699   1.3408
 5ZZ  H10  H  HCH3  0   0.246   1.8723  -3.1770  -0.3129
 5ZZ  H11  H  HCH3  0   0.245   3.0352  -1.9962   0.2641
 5ZZ  H12  H  HCH3  0   0.238   2.4825  -0.4721  -1.6931
 5ZZ  H13  H  HCH3  0   0.254   1.2798  -1.6125  -2.2761
 5ZZ  H14  H  HCH3  0   0.237   0.8164   0.0548  -1.9690
 5ZZ  O42  O  O     0  -0.427   2.2404   2.0049   0.0121

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
 5ZZ  O22  C2A  double  1.205  0.020  1.205
 5ZZ  O21  C2A  single  1.319  0.020  1.319
 5ZZ  C2A  C2   single  1.519  0.020  1.519
 5ZZ  N3   C2   single  1.432  0.020  1.432
 5ZZ  N3   C4   single  1.440  0.020  1.440
 5ZZ  C2B  C2   single  1.521  0.020  1.521
 5ZZ  C2   S1   single  1.876  0.020  1.876
 5ZZ  O42  C4A  double  1.204  0.020  1.204
 5ZZ  C4   C4A  single  1.514  0.020  1.514
 5ZZ  C4   C5   single  1.561  0.020  1.561
 5ZZ  C4A  O41  single  1.322  0.020  1.322
 5ZZ  S1   C5   single  1.836  0.020  1.836
 5ZZ  C5   C5B  single  1.524  0.020  1.524
 5ZZ  C5   C5A  single  1.523  0.020  1.523
 5ZZ  C4   H1   single  0.970  0.020  1.090
 5ZZ  O41  H2   single  0.850  0.020  0.980
 5ZZ  N3   H3   single  0.890  0.020  1.040
 5ZZ  C2B  H5   single  0.970  0.020  1.090
 5ZZ  C2B  H6   single  0.970  0.020  1.090
 5ZZ  C2B  H7   single  0.970  0.020  1.090
 5ZZ  O21  H8   single  0.850  0.020  0.980
 5ZZ  C5A  H9   single  0.970  0.020  1.090
 5ZZ  C5A  H10  single  0.970  0.020  1.090
 5ZZ  C5A  H11  single  0.970  0.020  1.090
 5ZZ  C5B  H12  single  0.970  0.020  1.090
 5ZZ  C5B  H13  single  0.970  0.020  1.090
 5ZZ  C5B  H14  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
 5ZZ  C2A  C2   C2B  113.12  3.000
 5ZZ  C2B  C2   N3   111.70  3.000
 5ZZ  C2A  C2   N3   109.85  3.000
 5ZZ  C2B  C2   S1   109.31  3.000
 5ZZ  N3   C2   S1   107.02  3.000
 5ZZ  C2A  C2   S1   105.48  3.000
 5ZZ  H1   C4   N3   109.46  3.000
 5ZZ  H1   C4   C4A  108.35  3.000
 5ZZ  N3   C4   C4A  109.68  3.000
 5ZZ  H1   C4   C5   107.48  3.000
 5ZZ  C4A  C4   C5   112.35  3.000
 5ZZ  N3   C4   C5   109.45  3.000
 5ZZ  C5B  C5   C5A  111.11  3.000
 5ZZ  C5A  C5   S1   108.63  3.000
 5ZZ  C5B  C5   S1   109.96  3.000
 5ZZ  C5A  C5   C4   112.79  3.000
 5ZZ  C5B  C5   C4   112.64  3.000
 5ZZ  S1   C5   C4   101.19  3.000
 5ZZ  C5   S1   C2    93.43  3.000
 5ZZ  O41  C4A  O42  124.11  3.000
 5ZZ  O41  C4A  C4   111.83  3.000
 5ZZ  O42  C4A  C4   124.04  3.000
 5ZZ  H2   O41  C4A  110.31  3.000
 5ZZ  H3   N3   C4   111.06  3.000
 5ZZ  H3   N3   C2   110.85  3.000
 5ZZ  C4   N3   C2   110.00  3.000
 5ZZ  H7   C2B  H6   108.79  3.000
 5ZZ  H7   C2B  H5   107.75  3.000
 5ZZ  H6   C2B  H5   108.24  3.000
 5ZZ  H7   C2B  C2   112.36  3.000
 5ZZ  H6   C2B  C2   110.18  3.000
 5ZZ  H5   C2B  C2   109.41  3.000
 5ZZ  O22  C2A  O21  124.33  3.000
 5ZZ  O21  C2A  C2   111.81  3.000
 5ZZ  O22  C2A  C2   123.85  3.000
 5ZZ  H8   O21  C2A  110.39  3.000
 5ZZ  H11  C5A  H10  107.19  3.000
 5ZZ  H11  C5A  H9   108.53  3.000
 5ZZ  H10  C5A  H9   108.14  3.000
 5ZZ  H11  C5A  C5   110.60  3.000
 5ZZ  H10  C5A  C5   110.82  3.000
 5ZZ  H9   C5A  C5   111.42  3.000
 5ZZ  H14  C5B  H13  107.50  3.000
 5ZZ  H14  C5B  H12  108.30  3.000
 5ZZ  H13  C5B  H12  107.26  3.000
 5ZZ  H14  C5B  C5   112.31  3.000
 5ZZ  H13  C5B  C5   110.07  3.000
 5ZZ  H12  C5B  C5   111.20  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
 5ZZ  CONST_01  H8   O21  C2A  C2  180.00   0.0  0
 5ZZ  CONST_02  H2   O41  C4A  C4  180.00   0.0  0
 5ZZ  Var_01    C4   C5   S1   C2   20.15  30.0  1
 5ZZ  Var_02    H12  C5B  C5   C4   70.44  30.0  3
 5ZZ  Var_03    H9   C5A  C5   C4   51.67  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
 5ZZ  chir_01  C2  N3  C2B  S1   positiv
 5ZZ  chir_02  C4  N3  C5   C4A  negativ

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
 5ZZ  plan-1  C4   0.020
 5ZZ  plan-1  C4A  0.020
 5ZZ  plan-1  O41  0.020
 5ZZ  plan-1  H2   0.020
 5ZZ  plan-1  O42  0.020
 5ZZ  plan-2  C2   0.020
 5ZZ  plan-2  C2A  0.020
 5ZZ  plan-2  O21  0.020
 5ZZ  plan-2  O22  0.020
 5ZZ  plan-2  H8   0.020

