# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 10:16:15 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  25  14  .  2022-07-23  2022-07-26
;
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  -0.126  -1.2732  -0.0720   0.5287
 5ZZ  C4   C  CR15   0  -0.161   1.0768   0.0307   0.8805
 5ZZ  C5   C  CR5    0  -0.206   1.1176  -1.1771  -0.1050
 5ZZ  S1   S  S2     0  -0.067  -0.6363  -1.7137  -0.1466
 5ZZ  C4A  C  C      0   0.406   2.3347   0.9155   0.7452
 5ZZ  O41  O  OC    -1  -0.604   3.3733   0.4785   1.2792
 5ZZ  N3   N  NR15   0  -0.580  -0.1334   0.7786   0.6565
 5ZZ  C2B  C  CH3    0  -0.611  -1.9257  -0.3432   1.8736
 5ZZ  C2A  C  C      0   0.441  -2.2786   0.4674  -0.5214
 5ZZ  O21  O  OC    -1  -0.598  -3.4153  -0.0354  -0.5002
 5ZZ  O22  O  O      0  -0.598  -1.8558   1.3358  -1.3096
 5ZZ  C5A  C  CH3    0  -0.628   1.9878  -2.3113   0.4184
 5ZZ  C5B  C  CH3    0  -0.628   1.5468  -0.7721  -1.5126
 5ZZ  H1   H  HCR5   0   0.218   1.0564  -0.3916   1.8924
 5ZZ  H3   H  HNR5   0   0.340  -0.0459   1.3431  -0.1809
 5ZZ  H5   H  HCH3   0   0.218  -1.1915  -0.7137   2.5904
 5ZZ  H6   H  HCH3   0   0.214  -2.3569   0.5770   2.2757
 5ZZ  H7   H  HCH3   0   0.220  -2.7203  -1.0815   1.7913
 5ZZ  H9   H  HCH3   0   0.223   1.6574  -2.6372   1.4056
 5ZZ  H10  H  HCH3   0   0.222   1.9662  -3.1751  -0.2481
 5ZZ  H11  H  HCH3   0   0.232   3.0219  -1.9762   0.5000
 5ZZ  H12  H  HCH3   0   0.220   2.5982  -0.4765  -1.5369
 5ZZ  H13  H  HCH3   0   0.226   1.4245  -1.6096  -2.2003
 5ZZ  H14  H  HCH3   0   0.226   0.9484   0.0565  -1.8904
 5ZZ  O42  O  O      0  -0.600   2.2179   1.9718   0.0955

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  deloc   1.247  0.020  1.247
 5ZZ  O21  C2A  deloc   1.243  0.020  1.243
 5ZZ  C2A  C2   single  1.551  0.020  1.551
 5ZZ  N3   C2   single  1.428  0.020  1.428
 5ZZ  N3   C4   single  1.440  0.020  1.440
 5ZZ  C2B  C2   single  1.519  0.020  1.519
 5ZZ  C2   S1   single  1.886  0.020  1.886
 5ZZ  O42  C4A  deloc   1.246  0.020  1.246
 5ZZ  C4   C4A  single  1.544  0.020  1.544
 5ZZ  C4   C5   single  1.559  0.020  1.559
 5ZZ  C4A  O41  deloc   1.247  0.020  1.247
 5ZZ  S1   C5   single  1.835  0.020  1.835
 5ZZ  C5   C5B  single  1.526  0.020  1.526
 5ZZ  C5   C5A  single  1.522  0.020  1.522
 5ZZ  C4   H1   single  0.970  0.020  1.090
 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  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  112.53  3.000
 5ZZ  C2B  C2   N3   111.71  3.000
 5ZZ  C2A  C2   N3   111.77  3.000
 5ZZ  C2B  C2   S1   107.86  3.000
 5ZZ  N3   C2   S1   106.32  3.000
 5ZZ  C2A  C2   S1   106.22  3.000
 5ZZ  H1   C4   N3   109.15  3.000
 5ZZ  H1   C4   C4A  108.46  3.000
 5ZZ  N3   C4   C4A  111.93  3.000
 5ZZ  H1   C4   C5   106.57  3.000
 5ZZ  C4A  C4   C5   111.54  3.000
 5ZZ  N3   C4   C5   109.02  3.000
 5ZZ  C5B  C5   C5A  110.73  3.000
 5ZZ  C5A  C5   S1   109.65  3.000
 5ZZ  C5B  C5   S1   109.00  3.000
 5ZZ  C5A  C5   C4   112.01  3.000
 5ZZ  C5B  C5   C4   112.62  3.000
 5ZZ  S1   C5   C4   102.47  3.000
 5ZZ  C5   S1   C2    93.45  3.000
 5ZZ  O41  C4A  O42  126.77  3.000
 5ZZ  O41  C4A  C4   116.13  3.000
 5ZZ  O42  C4A  C4   117.08  3.000
 5ZZ  H3   N3   C4   110.19  3.000
 5ZZ  H3   N3   C2   109.07  3.000
 5ZZ  C4   N3   C2   112.04  3.000
 5ZZ  H7   C2B  H6   108.12  3.000
 5ZZ  H7   C2B  H5   108.11  3.000
 5ZZ  H6   C2B  H5   108.04  3.000
 5ZZ  H7   C2B  C2   111.59  3.000
 5ZZ  H6   C2B  C2   110.17  3.000
 5ZZ  H5   C2B  C2   110.69  3.000
 5ZZ  O22  C2A  O21  127.06  3.000
 5ZZ  O21  C2A  C2   116.15  3.000
 5ZZ  O22  C2A  C2   116.78  3.000
 5ZZ  H11  C5A  H10  107.93  3.000
 5ZZ  H11  C5A  H9   108.15  3.000
 5ZZ  H10  C5A  H9   108.07  3.000
 5ZZ  H11  C5A  C5   109.81  3.000
 5ZZ  H10  C5A  C5   111.62  3.000
 5ZZ  H9   C5A  C5   111.14  3.000
 5ZZ  H14  C5B  H13  107.68  3.000
 5ZZ  H14  C5B  H12  108.37  3.000
 5ZZ  H13  C5B  H12  107.56  3.000
 5ZZ  H14  C5B  C5   111.53  3.000
 5ZZ  H13  C5B  C5   110.26  3.000
 5ZZ  H12  C5B  C5   111.28  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  Var_01  C4   C5   S1  C2  18.86  30.0  1
 5ZZ  Var_02  H12  C5B  C5  C4  68.88  30.0  3
 5ZZ  Var_03  H9   C5A  C5  C4  56.00  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  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

