# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar  4 14:57:12 2022
#   Inital geometry file: a 52 line input string
#   Ligand name: (4R)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1(C)SCN[C@@H]1C(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
 00B  00B  '(4R)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid'  L-peptide  20  10  .  2012-08-28  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_00B
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
 00B  C     C  C      0   0.422  24.2767   9.3701  54.0262
 00B  N     N  NH1    0  -0.558  26.3018   9.0286  55.4546
 00B  O     O  O      0  -0.586  24.7273   8.5481  53.2060
 00B  CA    C  CH1    0  -0.205  25.2525   9.9603  55.0703
 00B  CB    C  CT     0  -0.195  25.9288  11.2896  54.6061
 00B  CD    C  CH2    0  -0.387  27.3572   9.0278  54.4845
 00B  CG1   C  CH3    0  -0.630  25.0907  12.1334  53.6540
 00B  CG2   C  CH3    0  -0.623  26.3068  12.1308  55.8249
 00B  SG3   S  S2     0  -0.090  27.4575  10.7323  53.7518
 00B  OXT   O  OC    -1  -0.610  23.1025   9.7840  54.1015
 00B  HN    H  HNH1   0   0.353  26.6780   9.3121  56.3503
 00B  HA    H  HCH1   0   0.236  24.6680  10.1884  55.9661
 00B  HD    H  HCH2   0   0.250  28.3075   8.7702  54.9492
 00B  HDA   H  HCH2   0   0.256  27.1553   8.3352  53.6735
 00B  HG1   H  HCH3   0   0.227  25.6181  13.0524  53.3935
 00B  HG1A  H  HCH3   0   0.232  24.8644  11.6065  52.7286
 00B  HG1B  H  HCH3   0   0.227  24.1496  12.4150  54.1279
 00B  HG2   H  HCH3   0   0.231  26.8985  12.9997  55.5342
 00B  HG2A  H  HCH3   0   0.223  25.4068  12.4927  56.3291
 00B  HG2B  H  HCH3   0   0.226  26.8916  11.5625  56.5492

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
 00B  C    CA    single  1.525  0.021  1.525
 00B  C    OXT   deloc   1.247  0.020  1.247
 00B  N    HN    single  0.890  0.020  1.040
 00B  O    C     deloc   1.231  0.020  1.231
 00B  CA   N     single  1.458  0.019  1.458
 00B  CA   HA    single  0.970  0.020  0.970
 00B  CB   CA    single  1.521  0.033  1.521
 00B  CB   CG2   single  1.528  0.020  1.528
 00B  CD   N     single  1.473  0.014  1.473
 00B  CD   HD    single  0.970  0.020  1.090
 00B  CD   HDA   single  0.970  0.020  1.090
 00B  CG1  CB    single  1.523  0.020  1.523
 00B  CG1  HG1   single  0.970  0.020  1.090
 00B  CG1  HG1A  single  0.970  0.020  1.090
 00B  CG1  HG1B  single  0.970  0.020  1.090
 00B  CG2  HG2   single  0.970  0.020  1.090
 00B  CG2  HG2A  single  0.970  0.020  1.090
 00B  CG2  HG2B  single  0.970  0.020  1.090
 00B  SG3  CB    single  1.838  0.020  1.838
 00B  SG3  CD    single  1.858  0.020  1.858

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
 00B  OXT   C    CA    120.80  1.700
 00B  OXT   C    O     126.82  3.000
 00B  CA    C    O     120.80  1.700
 00B  HN    N    CD    108.99  3.000
 00B  CD    N    CA    110.64  3.000
 00B  HN    N    CA    108.81  3.000
 00B  HA    CA   CB    109.00  3.000
 00B  CB    CA   N     110.40  1.500
 00B  HA    CA   N     110.00  3.000
 00B  CB    CA   C     110.50  1.500
 00B  HA    CA   C     110.00  3.000
 00B  N     CA   C     111.00  2.800
 00B  SG3   CB   CG2   109.38  3.000
 00B  SG3   CB   CG1   109.57  3.000
 00B  CG2   CB   CG1   109.25  3.000
 00B  SG3   CB   CA    103.90  3.000
 00B  CG1   CB   CA    114.76  3.000
 00B  CG2   CB   CA    109.79  3.000
 00B  HDA   CD   HD    109.29  3.000
 00B  HDA   CD   SG3   107.50  3.000
 00B  HD    CD   SG3   109.77  3.000
 00B  SG3   CD   N     107.83  3.000
 00B  HDA   CD   N     111.66  3.000
 00B  HD    CD   N     110.73  3.000
 00B  HG1B  CG1  HG1A  108.35  3.000
 00B  HG1B  CG1  HG1   107.66  3.000
 00B  HG1A  CG1  HG1   107.76  3.000
 00B  HG1B  CG1  CB    110.26  3.000
 00B  HG1A  CG1  CB    112.18  3.000
 00B  HG1   CG1  CB    110.48  3.000
 00B  HG2B  CG2  HG2A  107.92  3.000
 00B  HG2B  CG2  HG2   107.53  3.000
 00B  HG2A  CG2  HG2   107.80  3.000
 00B  HG2B  CG2  CB    112.05  3.000
 00B  HG2A  CG2  CB    110.26  3.000
 00B  HG2   CG2  CB    111.10  3.000
 00B  CD    SG3  CB     92.86  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
 00B  Var_01  SG3  CD   N    CA   31.37  30.0  1
 00B  Var_02  CG2  CB   SG3  CD  101.46  30.0  1
 00B  Var_03  HG2  CG2  CB   CA  172.42  30.0  3
 00B  Var_04  HG1  CG1  CB   CA  178.72  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
 00B  chir_01  CA  C  N  CB  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
 00B  plan-1  C    0.020
 00B  plan-1  O    0.020
 00B  plan-1  CA   0.020
 00B  plan-1  OXT  0.020

