# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 14:14:20 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  35  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 OK
;

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  OC    -1  -0.599  -4.2277   1.1802  -0.9236
 SFR  C7   C  C      0   0.420  -3.4276   0.7936  -0.0540
 SFR  C6   C  CH1    0  -0.358  -2.3854  -0.2705  -0.4771
 SFR  N4   N  NR15   0  -0.642  -0.5364   1.3473  -0.2355
 SFR  C5   C  CR15   0  -0.191  -1.0343   0.0381   0.1461
 SFR  C3   C  CR5    0   0.175   0.8582   1.4101  -0.1511
 SFR  C2   C  CR5    0  -0.212   1.4703   0.2233  -0.2764
 SFR  S1   S  S2     0   0.015   0.2890  -1.0874  -0.4599
 SFR  C31  C  C      0   0.369   1.5035   2.7653   0.0421
 SFR  O71  O  O      0  -0.608  -3.3749   1.1829   1.1326
 SFR  C61  C  CH1    0   0.050  -2.8486  -1.6950  -0.1464
 SFR  O62  O  OH1    0  -0.668  -4.0766  -1.8984  -0.8193
 SFR  C62  C  CH3    0  -0.697  -2.9872  -1.9992   1.3387
 SFR  C14  C  CH1    0   0.016   2.9088  -0.1582  -0.2979
 SFR  C15  C  CH2    0  -0.480   3.4476  -0.6263   1.0551
 SFR  C16  C  CH2    0  -0.506   4.5211  -1.6242   0.6448
 SFR  C17  C  CH2    0  -0.150   3.8799  -2.2723  -0.5752
 SFR  O18  O  O2     0  -0.513   3.0727  -1.2713  -1.1791
 SFR  O32  O  O      0  -0.580   2.7450   2.8022   0.1283
 SFR  O31  O  OC    -1  -0.600   0.7144   3.7284   0.1115
 SFR  H2   H  HCH1   0   0.217  -2.2567  -0.2201  -1.5636
 SFR  H3   H  HNR5   0   0.359  -0.9982   2.1027   0.2518
 SFR  H5   H  HCR5   0   0.246  -1.0865  -0.0591   1.2376
 SFR  H8   H  HCH1   0   0.198  -2.0904  -2.3829  -0.5549
 SFR  H9   H  HOH1   0   0.444  -4.3444  -2.8101  -0.6674
 SFR  H10  H  HCH3   0   0.225  -3.3062  -3.0347   1.4782
 SFR  H11  H  HCH3   0   0.222  -2.0388  -1.8871   1.8652
 SFR  H12  H  HCH3   0   0.231  -3.7163  -1.3467   1.8166
 SFR  H13  H  HCH1   0   0.233   3.5028   0.6847  -0.6579
 SFR  H14  H  HCH2   0   0.249   3.8185   0.2119   1.6434
 SFR  H15  H  HCH2   0   0.232   2.6603  -1.1216   1.6300
 SFR  H16  H  HCH2   0   0.236   5.4451  -1.1097   0.3717
 SFR  H17  H  HCH2   0   0.247   4.7575  -2.3508   1.4220
 SFR  H18  H  HCH2   0   0.218   4.6151  -2.6313  -1.2999
 SFR  H19  H  HCH2   0   0.202   3.2583  -3.1257  -0.2796

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  1.415  0.020  1.415
 SFR  C62  C61  single  1.522  0.020  1.522
 SFR  C61  C6   single  1.534  0.020  1.534
 SFR  S1   C2   single  1.774  0.020  1.774
 SFR  S1   C5   single  1.840  0.020  1.840
 SFR  C15  C14  single  1.530  0.020  1.530
 SFR  C15  C16  single  1.522  0.020  1.522
 SFR  C14  C2   single  1.488  0.020  1.488
 SFR  C14  O18  single  1.429  0.020  1.429
 SFR  C2   C3   double  1.341  0.020  1.341
 SFR  C6   C5   single  1.520  0.020  1.520
 SFR  C6   C7   single  1.548  0.020  1.548
 SFR  C16  C17  single  1.523  0.020  1.523
 SFR  C5   N4   single  1.452  0.020  1.452
 SFR  C17  O18  single  1.421  0.020  1.421
 SFR  C3   N4   single  1.399  0.020  1.399
 SFR  C3   C31  single  1.513  0.020  1.513
 SFR  C7   O71  deloc   1.250  0.020  1.250
 SFR  C7   O72  deloc   1.243  0.020  1.243
 SFR  O32  C31  deloc   1.245  0.020  1.245
 SFR  C31  O31  deloc   1.247  0.020  1.247
 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

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  O71  C7   C6   116.43  3.000
 SFR  O71  C7   O72  126.46  3.000
 SFR  C6   C7   O72  117.11  3.000
 SFR  H2   C6   C61  106.98  3.000
 SFR  H2   C6   C5   107.04  3.000
 SFR  C61  C6   C5   111.63  3.000
 SFR  H2   C6   C7   108.58  3.000
 SFR  C5   C6   C7   110.29  3.000
 SFR  C61  C6   C7   112.09  3.000
 SFR  H3   N4   C3   113.14  3.000
 SFR  H3   N4   C5   112.99  3.000
 SFR  C3   N4   C5   111.51  3.000
 SFR  H5   C5   S1   107.92  3.000
 SFR  H5   C5   N4   110.96  3.000
 SFR  S1   C5   N4   102.61  3.000
 SFR  H5   C5   C6   110.35  3.000
 SFR  N4   C5   C6   112.35  3.000
 SFR  S1   C5   C6   112.34  3.000
 SFR  C31  C3   C2   127.57  3.000
 SFR  C31  C3   N4   118.23  3.000
 SFR  C2   C3   N4   114.19  3.000
 SFR  C14  C2   S1   116.92  3.000
 SFR  C14  C2   C3   132.01  3.000
 SFR  S1   C2   C3   111.07  3.000
 SFR  C2   S1   C5    89.59  3.000
 SFR  O31  C31  O32  127.17  3.000
 SFR  O31  C31  C3   115.40  3.000
 SFR  O32  C31  C3   117.42  3.000
 SFR  H8   C61  C62  107.42  3.000
 SFR  H8   C61  O62  109.33  3.000
 SFR  C62  C61  O62  110.86  3.000
 SFR  H8   C61  C6   106.98  3.000
 SFR  C62  C61  C6   115.05  3.000
 SFR  O62  C61  C6   107.04  3.000
 SFR  H9   O62  C61  107.62  3.000
 SFR  H12  C62  H11  107.99  3.000
 SFR  H12  C62  H10  108.45  3.000
 SFR  H11  C62  H10  106.84  3.000
 SFR  H12  C62  C61  111.67  3.000
 SFR  H11  C62  C61  111.80  3.000
 SFR  H10  C62  C61  109.91  3.000
 SFR  H13  C14  O18  109.60  3.000
 SFR  H13  C14  C15  109.64  3.000
 SFR  O18  C14  C15  105.47  3.000
 SFR  H13  C14  C2   109.42  3.000
 SFR  O18  C14  C2   108.63  3.000
 SFR  C15  C14  C2   113.96  3.000
 SFR  H15  C15  H14  108.05  3.000
 SFR  H15  C15  C16  110.64  3.000
 SFR  H14  C15  C16  114.20  3.000
 SFR  H15  C15  C14  110.49  3.000
 SFR  H14  C15  C14  111.24  3.000
 SFR  C16  C15  C14  102.16  3.000
 SFR  H17  C16  H16  107.99  3.000
 SFR  H17  C16  C17  112.26  3.000
 SFR  H16  C16  C17  110.87  3.000
 SFR  H17  C16  C15  113.45  3.000
 SFR  H16  C16  C15  110.81  3.000
 SFR  C17  C16  C15  101.42  3.000
 SFR  H19  C17  H18  107.73  3.000
 SFR  H19  C17  O18  109.93  3.000
 SFR  H18  C17  O18  109.38  3.000
 SFR  H19  C17  C16  110.73  3.000
 SFR  H18  C17  C16  112.82  3.000
 SFR  O18  C17  C16  106.25  3.000
 SFR  C17  O18  C14  110.60  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  Var_01  S1   C2   C3   N4    -1.92  30.0  1
 SFR  Var_02  C2   C3   N4   C5    25.33  30.0  1
 SFR  Var_03  C17  C16  C15  C14  -36.70  30.0  1
 SFR  Var_04  C16  C17  O18  C14  -13.01  30.0  1
 SFR  Var_05  O18  C17  C16  C15   31.36  30.0  1
 SFR  Var_06  O32  C31  C3   N4   179.32  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-3  C3   0.020
 SFR  plan-3  C31  0.020
 SFR  plan-3  O32  0.020
 SFR  plan-3  O31  0.020

