# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May 27 04:51:48 2020
#   Inital geometry file: a 91 line input string
#   Ligand name: (2R)-2-[(1S,2R)-1-carboxy-2-hydroxypropyl]-5-[(2R)-oxolan-2-yl]-2,3-dihydro-1,3-thiazole-4-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](O)[C@H]([C@@H]1NC(=C(S1)[C@H]2CCCO2)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
 SFR  SFR  '(2R)-2-[(1S,2R)-1-carboxy-2-hydroxypropyl]-5-[(2R)-oxolan-2-yl]-2,3-dihydro-1,3-thiazole-4-carboxylic acid'  ligand  37  20  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_SFR
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
 SFR  O72  O  OH1   0  -0.572  -3.3238   1.2622  -1.3768
 SFR  C7   C  C     0   0.547  -3.0400   0.8413  -0.1563
 SFR  C6   C  CH1   0  -0.367  -2.0165  -0.2713  -0.1396
 SFR  N4   N  NH1   0  -0.648  -0.4141   1.1777   1.1314
 SFR  C5   C  CH1   0  -0.249  -1.0777  -0.1045   1.0696
 SFR  C3   C  C     0   0.243   0.7540   1.1904   0.3636
 SFR  C2   C  C     0  -0.177   1.3104  -0.0211   0.1843
 SFR  S1   S  S2    0   0.122   0.3304  -1.2738   0.9292
 SFR  C31  C  C     0   0.496   1.3389   2.4521  -0.1039
 SFR  O71  O  O     0  -0.443  -3.5429   1.3059   0.8397
 SFR  C61  C  CH1   0   0.054  -2.7176  -1.6439  -0.1589
 SFR  O62  O  OH1   0  -0.663  -3.4576  -1.6921  -1.3589
 SFR  C62  C  CH3   0  -0.707  -3.5989  -1.9298   1.0482
 SFR  C14  C  CH1   0   0.015   2.6337  -0.4186  -0.3796
 SFR  C15  C  CH2   0  -0.478   3.7787  -0.3052   0.6324
 SFR  C16  C  CH2   0  -0.510   4.7353  -1.3763   0.1283
 SFR  C17  C  CH2   0  -0.153   3.7701  -2.4601  -0.3329
 SFR  O18  O  O2    0  -0.507   2.5826  -1.7881  -0.7447
 SFR  O32  O  O     0  -0.437   2.4032   2.5514  -0.6691
 SFR  O31  O  OH1   0  -0.602   0.5514   3.4869   0.1656
 SFR  H1   H  HOH1  0   0.481  -3.9938   1.9624  -1.3387
 SFR  H2   H  HCH1  0   0.294  -1.4110  -0.2064  -1.0501
 SFR  H3   H  HNH1  0   0.386  -1.0124   1.9891   1.0981
 SFR  H5   H  HCH1  0   0.301  -1.6011  -0.2944   2.0057
 SFR  H8   H  HCH1  0   0.227  -1.9154  -2.3940  -0.1770
 SFR  H9   H  HOH1  0   0.455  -3.8969  -2.5476  -1.4033
 SFR  H10  H  HCH3  0   0.246  -4.0315  -2.9277   0.9540
 SFR  H11  H  HCH3  0   0.233  -3.0325  -1.9258   1.9793
 SFR  H12  H  HCH3  0   0.238  -4.4182  -1.2181   1.1445
 SFR  H13  H  HCH1  0   0.247   2.8582   0.1919  -1.2600
 SFR  H14  H  HCH2  0   0.260   4.2027   0.6971   0.6512
 SFR  H15  H  HCH2  0   0.242   3.4237  -0.5432   1.6382
 SFR  H16  H  HCH2  0   0.243   5.3261  -0.9981  -0.7084
 SFR  H17  H  HCH2  0   0.256   5.4241  -1.7337   0.8930
 SFR  H18  H  HCH2  0   0.225   4.1599  -3.0470  -1.1674
 SFR  H19  H  HCH2  0   0.212   3.5356  -3.1513   0.4836
 SFR  H20  H  HOH1  0   0.493   0.9573   4.3088  -0.1486

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
 SFR  O62  C61  single  1.411  0.020  1.411
 SFR  C62  C61  single  1.522  0.020  1.522
 SFR  C61  C6   single  1.541  0.020  1.541
 SFR  S1   C2   single  1.756  0.020  1.756
 SFR  S1   C5   single  1.836  0.020  1.836
 SFR  C15  C14  single  1.532  0.020  1.532
 SFR  C15  C16  single  1.522  0.020  1.522
 SFR  C14  C2   single  1.492  0.020  1.492
 SFR  C14  O18  single  1.418  0.020  1.418
 SFR  C2   C3   double  1.345  0.020  1.345
 SFR  C6   C5   single  1.540  0.020  1.540
 SFR  C6   C7   single  1.512  0.020  1.512
 SFR  C16  C17  single  1.523  0.020  1.523
 SFR  C5   N4   single  1.445  0.020  1.445
 SFR  C17  O18  single  1.425  0.020  1.425
 SFR  C3   N4   single  1.398  0.020  1.398
 SFR  C3   C31  single  1.467  0.020  1.467
 SFR  C7   O71  double  1.209  0.020  1.209
 SFR  C7   O72  single  1.322  0.020  1.322
 SFR  O32  C31  double  1.209  0.020  1.209
 SFR  C31  O31  single  1.328  0.020  1.328
 SFR  O72  H1   single  0.850  0.020  0.980
 SFR  C6   H2   single  0.970  0.020  1.090
 SFR  N4   H3   single  0.890  0.020  1.040
 SFR  C5   H5   single  0.970  0.020  1.090
 SFR  C61  H8   single  0.970  0.020  1.090
 SFR  O62  H9   single  0.850  0.020  0.980
 SFR  C62  H10  single  0.970  0.020  1.090
 SFR  C62  H11  single  0.970  0.020  1.090
 SFR  C62  H12  single  0.970  0.020  1.090
 SFR  C14  H13  single  0.970  0.020  1.090
 SFR  C15  H14  single  0.970  0.020  1.090
 SFR  C15  H15  single  0.970  0.020  1.090
 SFR  C16  H16  single  0.970  0.020  1.090
 SFR  C16  H17  single  0.970  0.020  1.090
 SFR  C17  H18  single  0.970  0.020  1.090
 SFR  C17  H19  single  0.970  0.020  1.090
 SFR  O31  H20  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
 SFR  H1   O72  C7   109.99  3.000
 SFR  O71  C7   C6   123.74  3.000
 SFR  O71  C7   O72  123.31  3.000
 SFR  C6   C7   O72  112.94  3.000
 SFR  H2   C6   C61  107.08  3.000
 SFR  H2   C6   C5   108.02  3.000
 SFR  C61  C6   C5   112.56  3.000
 SFR  H2   C6   C7   108.75  3.000
 SFR  C5   C6   C7   109.98  3.000
 SFR  C61  C6   C7   110.32  3.000
 SFR  H3   N4   C3   118.05  3.000
 SFR  H3   N4   C5   116.10  3.000
 SFR  C3   N4   C5   111.61  3.000
 SFR  H5   C5   S1   108.86  3.000
 SFR  H5   C5   N4   109.80  3.000
 SFR  S1   C5   N4   102.48  3.000
 SFR  H5   C5   C6   111.29  3.000
 SFR  N4   C5   C6   114.18  3.000
 SFR  S1   C5   C6   109.79  3.000
 SFR  C31  C3   C2   124.55  3.000
 SFR  C31  C3   N4   121.06  3.000
 SFR  C2   C3   N4   114.25  3.000
 SFR  C14  C2   S1   117.71  3.000
 SFR  C14  C2   C3   131.07  3.000
 SFR  S1   C2   C3   110.80  3.000
 SFR  C2   S1   C5    90.35  3.000
 SFR  O31  C31  O32  123.56  3.000
 SFR  O31  C31  C3   111.66  3.000
 SFR  O32  C31  C3   124.78  3.000
 SFR  H8   C61  C62  107.92  3.000
 SFR  H8   C61  O62  110.23  3.000
 SFR  C62  C61  O62  111.38  3.000
 SFR  H8   C61  C6   106.03  3.000
 SFR  C62  C61  C6   114.89  3.000
 SFR  O62  C61  C6   106.24  3.000
 SFR  H9   O62  C61  108.00  3.000
 SFR  H12  C62  H11  108.24  3.000
 SFR  H12  C62  H10  107.87  3.000
 SFR  H11  C62  H10  106.44  3.000
 SFR  H12  C62  C61  112.51  3.000
 SFR  H11  C62  C61  112.09  3.000
 SFR  H10  C62  C61  109.44  3.000
 SFR  H13  C14  O18  109.82  3.000
 SFR  H13  C14  C15  109.67  3.000
 SFR  O18  C14  C15  105.57  3.000
 SFR  H13  C14  C2   109.71  3.000
 SFR  O18  C14  C2   108.81  3.000
 SFR  C15  C14  C2   113.16  3.000
 SFR  H15  C15  H14  108.13  3.000
 SFR  H15  C15  C16  110.84  3.000
 SFR  H14  C15  C16  114.14  3.000
 SFR  H15  C15  C14  110.42  3.000
 SFR  H14  C15  C14  111.76  3.000
 SFR  C16  C15  C14  101.47  3.000
 SFR  H17  C16  H16  108.02  3.000
 SFR  H17  C16  C17  112.33  3.000
 SFR  H16  C16  C17  110.94  3.000
 SFR  H17  C16  C15  113.31  3.000
 SFR  H16  C16  C15  110.49  3.000
 SFR  C17  C16  C15  101.71  3.000
 SFR  H19  C17  H18  107.88  3.000
 SFR  H19  C17  O18  109.54  3.000
 SFR  H18  C17  O18  109.27  3.000
 SFR  H19  C17  C16  111.04  3.000
 SFR  H18  C17  C16  112.81  3.000
 SFR  O18  C17  C16  106.26  3.000
 SFR  C17  O18  C14  110.54  3.000
 SFR  H20  O31  C31  110.29  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
 SFR  CONST_01  H20  O31  C31  C3   180.00   0.0  0
 SFR  CONST_02  H1   O72  C7   C6   180.00   0.0  0
 SFR  Var_01    S1   C2   C3   N4     2.59  30.0  1
 SFR  Var_02    C2   C3   N4   C5   -25.34  30.0  1
 SFR  Var_03    C17  C16  C15  C14  -36.98  30.0  1
 SFR  Var_04    C16  C17  O18  C14   -9.61  30.0  1
 SFR  Var_05    O18  C17  C16  C15   29.69  30.0  1
 SFR  Var_06    O32  C31  C3   N4   173.24  30.0  2

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
 SFR  chir_01  C6   C61  C5   C7  positiv
 SFR  chir_02  C5   S1   N4   C6  negativ
 SFR  chir_03  C61  O62  C62  C6  positiv
 SFR  chir_04  C14  O18  C15  C2  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
 SFR  plan-1  N4   0.020
 SFR  plan-1  C5   0.020
 SFR  plan-1  C3   0.020
 SFR  plan-1  H3   0.020
 SFR  plan-2  O72  0.020
 SFR  plan-2  C7   0.020
 SFR  plan-2  C6   0.020
 SFR  plan-2  O71  0.020
 SFR  plan-2  H1   0.020
 SFR  plan-3  C3   0.020
 SFR  plan-3  C31  0.020
 SFR  plan-3  O32  0.020
 SFR  plan-3  O31  0.020
 SFR  plan-3  H20  0.020

