# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 12:28:00 2020
#   Inital geometry file: a 63 line input string
#   Ligand name: (2S,4S)-2-(pyridin-4-yl)-1,3-thiazolidine-4-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)[C@H]1CS[C@H](N1)c2ccncc2
#
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
 6MW  6MW  '(2S,4S)-2-(pyridin-4-yl)-1,3-thiazolidine-4-carboxylic acid'  ligand  23  14  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_6MW
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
 6MW  C10  C  CR16   0  -0.384   2.7458   0.6085  -0.9816
 6MW  C11  C  CR16   0  -0.059   3.9802   0.0924  -0.6099
 6MW  C13  C  CR16   0  -0.063   3.0319  -1.2978   0.9116
 6MW  C14  C  CR16   0  -0.353   1.7575  -0.8466   0.6170
 6MW  C02  C  C      0   0.418  -3.2241  -0.7445  -0.6440
 6MW  O03  O  O      0  -0.603  -3.0104  -1.8149  -1.2419
 6MW  C04  C  CH1    0  -0.205  -2.0755   0.2813  -0.6340
 6MW  C05  C  CH2    0  -0.526  -2.0014   1.1169   0.6353
 6MW  S06  S  S2     0  -0.029  -0.3301   1.8510   0.5928
 6MW  C07  C  CH1    0  -0.262   0.2467   0.6729  -0.7128
 6MW  N08  N  NH1    0  -0.583  -0.7694  -0.3447  -0.7254
 6MW  C09  C  CR6    0   0.237   1.6014   0.1339  -0.3573
 6MW  N12  N  N      0  -0.411   4.1331  -0.8437   0.3167
 6MW  H1   H  HCR6   0   0.268   2.6874   1.3673  -1.7518
 6MW  H2   H  HCR6   0   0.262   4.8833   0.4526  -1.0908
 6MW  H3   H  HCR6   0   0.261   3.1720  -2.0649   1.6655
 6MW  H4   H  HCR6   0   0.263   0.8980  -1.2540   1.1311
 6MW  H6   H  HCH1   0   0.225  -2.2516   0.9757  -1.4758
 6MW  H7   H  HCH2   0   0.266  -2.7464   1.9086   0.6529
 6MW  H8   H  HCH2   0   0.260  -2.1105   0.5033   1.5287
 6MW  H9   H  HCH1   0   0.264   0.3151   1.2395  -1.6513
 6MW  H10  H  HNH1   0   0.357  -0.6941  -0.9221  -1.5536
 6MW  O01  O  OC    -1  -0.604  -4.2791  -0.3856  -0.0887

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
 6MW  C11  C10  aromatic  1.389  0.020  1.389
 6MW  C11  N12  aromatic  1.326  0.020  1.326
 6MW  C10  C09  aromatic  1.387  0.020  1.387
 6MW  N12  C13  aromatic  1.331  0.020  1.331
 6MW  O03  C02  deloc     1.245  0.020  1.245
 6MW  C13  C14  aromatic  1.384  0.020  1.384
 6MW  C09  C07  single    1.501  0.020  1.501
 6MW  C09  C14  aromatic  1.391  0.020  1.391
 6MW  N08  C07  single    1.438  0.020  1.438
 6MW  N08  C04  single    1.451  0.020  1.451
 6MW  C07  S06  single    1.851  0.020  1.851
 6MW  C02  C04  single    1.540  0.020  1.540
 6MW  C02  O01  deloc     1.245  0.020  1.245
 6MW  C04  C05  single    1.521  0.020  1.521
 6MW  S06  C05  single    1.826  0.020  1.826
 6MW  C10  H1   single    0.930  0.020  1.080
 6MW  C11  H2   single    0.930  0.020  1.080
 6MW  C13  H3   single    0.930  0.020  1.080
 6MW  C14  H4   single    0.930  0.020  1.080
 6MW  C04  H6   single    0.970  0.020  1.090
 6MW  C05  H7   single    0.970  0.020  1.090
 6MW  C05  H8   single    0.970  0.020  1.090
 6MW  C07  H9   single    0.970  0.020  1.090
 6MW  N08  H10  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
 6MW  H1   C10  C09  121.02  3.000
 6MW  H1   C10  C11  119.93  3.000
 6MW  C09  C10  C11  119.05  3.000
 6MW  H2   C11  N12  116.64  3.000
 6MW  H2   C11  C10  119.86  3.000
 6MW  N12  C11  C10  123.50  3.000
 6MW  H3   C13  N12  116.42  3.000
 6MW  H3   C13  C14  119.84  3.000
 6MW  N12  C13  C14  123.74  3.000
 6MW  H4   C14  C09  120.62  3.000
 6MW  H4   C14  C13  120.53  3.000
 6MW  C09  C14  C13  118.84  3.000
 6MW  C04  C02  O03  116.61  3.000
 6MW  C04  C02  O01  115.91  3.000
 6MW  O03  C02  O01  127.43  3.000
 6MW  H6   C04  N08  111.49  3.000
 6MW  H6   C04  C05  107.34  3.000
 6MW  N08  C04  C05  104.22  3.000
 6MW  H6   C04  C02  107.14  3.000
 6MW  C05  C04  C02  114.06  3.000
 6MW  N08  C04  C02  112.55  3.000
 6MW  H8   C05  H7   109.16  3.000
 6MW  H8   C05  S06  109.71  3.000
 6MW  H7   C05  S06  109.57  3.000
 6MW  H8   C05  C04  111.71  3.000
 6MW  H7   C05  C04  112.34  3.000
 6MW  S06  C05  C04  104.24  3.000
 6MW  C07  S06  C05   92.62  3.000
 6MW  H9   C07  C09  109.36  3.000
 6MW  H9   C07  N08  113.67  3.000
 6MW  C09  C07  N08  112.69  3.000
 6MW  H9   C07  S06  107.09  3.000
 6MW  N08  C07  S06  103.67  3.000
 6MW  C09  C07  S06  110.05  3.000
 6MW  H10  N08  C07  110.99  3.000
 6MW  H10  N08  C04  111.38  3.000
 6MW  C07  N08  C04  109.28  3.000
 6MW  C07  C09  C14  121.36  3.000
 6MW  C14  C09  C10  117.63  3.000
 6MW  C07  C09  C10  121.01  3.000
 6MW  C13  N12  C11  117.24  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
 6MW  CONST_01  C13  N12  C11  C10     0.00   0.0  0
 6MW  CONST_02  C13  C14  C09  C10     0.00   0.0  0
 6MW  CONST_03  C14  C09  C10  C11     0.00   0.0  0
 6MW  CONST_04  C14  C13  N12  C11     0.00   0.0  0
 6MW  CONST_05  N12  C11  C10  C09     0.00   0.0  0
 6MW  CONST_06  N12  C13  C14  C09     0.00   0.0  0
 6MW  CONST_07  C07  C09  C10  C11   180.00   0.0  0
 6MW  CONST_08  C07  C09  C14  C13   180.00   0.0  0
 6MW  CONST_09  H4   C14  C09  C10   180.00   0.0  0
 6MW  CONST_10  H3   C13  N12  C11   180.00   0.0  0
 6MW  CONST_11  H2   C11  N12  C13   180.00   0.0  0
 6MW  CONST_12  H1   C10  C09  C14   180.00   0.0  0
 6MW  Var_01    H7   C05  S06  C07  -135.66  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
 6MW  chir_01  C04  N08  C02  C05  negativ
 6MW  chir_02  C07  S06  N08  C09  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
 6MW  plan-1  C10  0.020
 6MW  plan-1  C11  0.020
 6MW  plan-1  C13  0.020
 6MW  plan-1  C14  0.020
 6MW  plan-1  C07  0.020
 6MW  plan-1  C09  0.020
 6MW  plan-1  N12  0.020
 6MW  plan-1  H1   0.020
 6MW  plan-1  H2   0.020
 6MW  plan-1  H3   0.020
 6MW  plan-1  H4   0.020
 6MW  plan-2  C02  0.020
 6MW  plan-2  O03  0.020
 6MW  plan-2  C04  0.020
 6MW  plan-2  O01  0.020

