# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 19:37:07 2020
#   Inital geometry file: a 55 line input string
#   Ligand name: (2R,4R)-2-methyl-1,3-thiazolidine-2,4-dicarboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@]1(N[C@@H](CS1)C(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
 41K  41K  '(2R,4R)-2-methyl-1,3-thiazolidine-2,4-dicarboxylic acid'  ligand  21  12  .  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_41K
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
 41K  OAA  O  OH1   0  -0.580  -3.3244  -0.2317   0.1047
 41K  CAE  C  C     0   0.579  -2.1417  -0.8009   0.2413
 41K  OAD  O  O     0  -0.428  -1.9404  -1.8072   0.8719
 41K  CAF  C  CT    0  -0.151  -1.0567  -0.0102  -0.4684
 41K  CAB  C  CH3   0  -0.609  -1.4454   0.3897  -1.8834
 41K  N    N  NH1   0  -0.560   0.1789  -0.7287  -0.4338
 41K  SAK  S  S2    0   0.005  -0.8189   1.5494   0.5763
 41K  CB   C  CH2   0  -0.558   0.9540   1.2324   0.7634
 41K  CA   C  CH1   0  -0.216   1.2719   0.2079  -0.3465
 41K  C    C  C     0   0.545   2.5776  -0.5052  -0.0805
 41K  O    O  O     0  -0.425   2.6811  -1.6818   0.1478
 41K  OXT  O  OH1   0  -0.586   3.5921   0.3438  -0.1067
 41K  H1   H  HOH1  0   0.492  -3.9948  -0.7231   0.6037
 41K  H2   H  HCH3  0   0.247  -2.2962   1.0668  -1.8972
 41K  H3   H  HCH3  0   0.251  -0.6126   0.8980  -2.3675
 41K  H4   H  HCH3  0   0.247  -1.6936  -0.4959  -2.4711
 41K  H5   H  HNH1  0   0.370   0.1990  -1.3598   0.3606
 41K  H7   H  HCH2  0   0.296   1.5069   2.1610   0.6334
 41K  H8   H  HCH2  0   0.283   1.1668   0.8294   1.7545
 41K  H9   H  HCH1  0   0.306   1.3674   0.7491  -1.2929
 41K  H10  H  HOH1  0   0.490   4.4228  -0.1151   0.0913

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
 41K  OAD  CAE  double  1.205  0.020  1.205
 41K  CAB  CAF  single  1.521  0.020  1.521
 41K  SAK  CAF  single  1.892  0.020  1.892
 41K  SAK  CB   single  1.811  0.020  1.811
 41K  CAE  CAF  single  1.519  0.020  1.519
 41K  CAE  OAA  single  1.320  0.020  1.320
 41K  CAF  N    single  1.430  0.020  1.430
 41K  CB   CA   single  1.544  0.020  1.544
 41K  N    CA   single  1.442  0.020  1.442
 41K  CA   C    single  1.511  0.020  1.511
 41K  C    O    double  1.203  0.020  1.203
 41K  C    OXT  single  1.323  0.020  1.323
 41K  OAA  H1   single  0.850  0.020  0.980
 41K  CAB  H2   single  0.970  0.020  1.090
 41K  CAB  H3   single  0.970  0.020  1.090
 41K  CAB  H4   single  0.970  0.020  1.090
 41K  N    H5   single  0.890  0.020  1.040
 41K  CB   H7   single  0.970  0.020  1.090
 41K  CB   H8   single  0.970  0.020  1.090
 41K  CA   H9   single  0.970  0.020  1.090
 41K  OXT  H10  single  0.850  0.020  0.980

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
 41K  H1   OAA  CAE  110.35  3.000
 41K  CAF  CAE  OAD  124.07  3.000
 41K  CAF  CAE  OAA  111.56  3.000
 41K  OAD  CAE  OAA  124.36  3.000
 41K  SAK  CAF  N    106.99  3.000
 41K  N    CAF  CAB  112.05  3.000
 41K  SAK  CAF  CAB  109.21  3.000
 41K  N    CAF  CAE  110.15  3.000
 41K  SAK  CAF  CAE  105.13  3.000
 41K  CAB  CAF  CAE  112.90  3.000
 41K  H4   CAB  H3   108.26  3.000
 41K  H4   CAB  H2   108.69  3.000
 41K  H3   CAB  H2   107.58  3.000
 41K  H4   CAB  CAF  110.22  3.000
 41K  H3   CAB  CAF  109.93  3.000
 41K  H2   CAB  CAF  112.05  3.000
 41K  H5   N    CA   109.97  3.000
 41K  H5   N    CAF  110.40  3.000
 41K  CA   N    CAF  109.27  3.000
 41K  CB   SAK  CAF   92.05  3.000
 41K  H8   CB   H7   108.94  3.000
 41K  H8   CB   CA   111.58  3.000
 41K  H7   CB   CA   112.07  3.000
 41K  H8   CB   SAK  110.46  3.000
 41K  H7   CB   SAK  109.61  3.000
 41K  CA   CB   SAK  104.09  3.000
 41K  H9   CA   C    108.06  3.000
 41K  H9   CA   CB   108.15  3.000
 41K  C    CA   CB   111.38  3.000
 41K  H9   CA   N    109.57  3.000
 41K  C    CA   N    111.04  3.000
 41K  CB   CA   N    108.58  3.000
 41K  OXT  C    O    124.43  3.000
 41K  OXT  C    CA   110.87  3.000
 41K  O    C    CA   124.69  3.000
 41K  H10  OXT  C    110.44  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
 41K  CONST_01  H1   OAA  CAE  CAF  180.00   0.0  0
 41K  CONST_02  H10  OXT  C    CA   180.00   0.0  0
 41K  Var_01    CA   CB   SAK  CAF   17.00  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
 41K  chir_01  CAF  SAK  CAE  N  positiv
 41K  chir_02  CA   N    CB   C  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
 41K  plan-1  OAA  0.020
 41K  plan-1  CAE  0.020
 41K  plan-1  OAD  0.020
 41K  plan-1  CAF  0.020
 41K  plan-1  H1   0.020
 41K  plan-2  CA   0.020
 41K  plan-2  C    0.020
 41K  plan-2  O    0.020
 41K  plan-2  OXT  0.020
 41K  plan-2  H10  0.020

