# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 11 02:35:58 2022
#   Inital geometry file: a 114 line input string
#   Ligand name: (2R)-2-[(1S)-1-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-2-hydroxyethyl]-5-methylidene-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CO\N=C(/C(=O)N[C@@H](CO)[C@H]1SCC(=C)C(=N1)C(O)=O)c2csc(N)n2
#
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
 FZS  FZS  '(2R)-2-[(1S)-1-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-2-hydroxyethyl]-5-methylidene-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid'  ligand  42  26  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_FZS
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
 FZS  O1   O  OH1    0  -0.657  -0.0046   3.0914  -2.5740
 FZS  N    N  NH1    0  -0.640   0.8071   1.6597  -0.3306
 FZS  CA   C  CH1    0  -0.137  -0.1654   2.7198  -0.2138
 FZS  C    C  CH2    0  -0.155  -0.0202   3.7428  -1.3263
 FZS  CB   C  CH1    0  -0.219  -1.5794   2.1213  -0.0779
 FZS  CAJ  C  CR15   0  -0.529   1.3993  -2.4686   0.3685
 FZS  CAL  C  CH2    0  -0.643  -3.4214   0.3341  -0.9292
 FZS  CAX  C  C      0   0.142  -2.8219  -0.5696   0.0965
 FZS  CAZ  C  C      0   0.011   2.2369  -0.1011   0.4433
 FZS  CBA  C  C      0   0.136  -2.0150   0.0924   1.1428
 FZS  CBB  C  CR5    0   0.294  -0.0094  -2.0102  -1.5668
 FZS  CBC  C  CR5    0   0.377   1.4431  -1.2069  -0.1171
 FZS  NAM  N  N      0  -0.090   3.4474  -0.3785   0.7261
 FZS  NAN  N  N      0  -0.479   0.6623  -0.9613  -1.2149
 FZS  NBI  N  N      0  -0.359  -1.5468   1.2695   1.0658
 FZS  OAD  O  O      0  -0.608  -2.8304  -1.0089   3.0478
 FZS  OAE  O  O      0  -0.473   1.7371   1.8358   1.7402
 FZS  OAI  O  OC    -1  -0.566  -0.6176  -0.7355   2.8571
 FZS  OAR  O  O2     0  -0.379   4.1633   0.6346   1.2554
 FZS  SAT  S  S2     0  -0.024  -2.1219   1.3623  -1.6677
 FZS  SAU  S  S2     0   0.177   0.3087  -3.4121  -0.5833
 FZS  H1   H  HOH1   0   0.461  -0.1961   3.7364  -3.2602
 FZS  H2   H  HNH1   0   0.420   0.6509   0.9855  -1.0767
 FZS  H3   H  HCH1   0   0.278   0.0162   3.2477   0.7234
 FZS  H4   H  HCH2   0   0.214   0.9075   4.3042  -1.1601
 FZS  H5   H  HCH2   0   0.214  -0.8476   4.4573  -1.2439
 FZS  H6   H  HCH1   0   0.282  -2.2668   2.9478   0.1340
 FZS  H7   H  HCH3   0   0.225   5.6048  -0.6121   2.0996
 FZS  H8   H  HCH3   0   0.224   5.9736  -0.0264   0.4601
 FZS  H9   H  HCH3   0   0.241   6.0343   1.0910   1.8377
 FZS  H13  H  HCH2   0   0.287  -3.8883  -0.2293  -1.7368
 FZS  H14  H  HCH2   0   0.280  -4.1845   0.9783  -0.4847
 FZS  H16  H  HNH2   0   0.393  -1.1812  -1.1443  -2.9189
 FZS  H17  H  HNH2   0   0.399  -1.5442  -2.7699  -2.6547
 FZS  CAK  C  C2     0  -0.559  -2.9988  -1.8897   0.0671
 FZS  CAV  C  C      0   0.350  -1.7903  -0.6292   2.4754
 FZS  NAC  N  NH2    0  -0.817  -0.8391  -2.0516  -2.6350
 FZS  CAW  C  C      0   0.528   1.5625   1.2361   0.6956
 FZS  H10  H  HCR5   0   0.297   1.8961  -2.8806   1.2309
 FZS  CAA  C  CH3    0  -0.392   5.5141   0.2340   1.4158
 FZS  H11  H  H      0   0.247  -3.5789  -2.3564  -0.7196
 FZS  H12  H  H      0   0.248  -2.5739  -2.5505   0.8096

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
 FZS  CAL  CAX  single    1.493  0.020  1.493
 FZS  CAL  SAT  single    1.814  0.020  1.814
 FZS  CAK  CAX  double    1.332  0.020  1.332
 FZS  CAX  CBA  single    1.478  0.020  1.478
 FZS  SAT  CB   single    1.843  0.020  1.843
 FZS  CB   NBI  single    1.426  0.020  1.426
 FZS  CB   CA   single    1.541  0.020  1.541
 FZS  OAE  CAW  double    1.217  0.020  1.217
 FZS  NBI  CBA  double    1.269  0.020  1.269
 FZS  CBA  CAV  single    1.532  0.020  1.532
 FZS  OAD  CAV  deloc     1.246  0.020  1.246
 FZS  CAW  N    single    1.343  0.020  1.343
 FZS  CAW  CAZ  single    1.519  0.020  1.519
 FZS  CA   N    single    1.443  0.020  1.443
 FZS  CA   C    single    1.518  0.020  1.518
 FZS  CAV  OAI  deloc     1.238  0.020  1.238
 FZS  C    O1   single    1.408  0.020  1.408
 FZS  OAR  CAA  single    1.418  0.020  1.418
 FZS  OAR  NAM  single    1.349  0.020  1.349
 FZS  CAZ  NAM  double    1.274  0.020  1.274
 FZS  CAZ  CBC  single    1.472  0.020  1.472
 FZS  CAJ  CBC  aromatic  1.353  0.020  1.353
 FZS  CAJ  SAU  aromatic  1.728  0.020  1.728
 FZS  CBC  NAN  aromatic  1.369  0.020  1.369
 FZS  SAU  CBB  aromatic  1.742  0.020  1.742
 FZS  NAN  CBB  aromatic  1.294  0.020  1.294
 FZS  CBB  NAC  single    1.353  0.020  1.353
 FZS  O1   H1   single    0.850  0.020  0.980
 FZS  N    H2   single    0.890  0.020  1.040
 FZS  CA   H3   single    0.970  0.020  1.090
 FZS  C    H4   single    0.970  0.020  1.090
 FZS  C    H5   single    0.970  0.020  1.090
 FZS  CB   H6   single    0.970  0.020  1.090
 FZS  CAA  H7   single    0.970  0.020  1.090
 FZS  CAA  H8   single    0.970  0.020  1.090
 FZS  CAA  H9   single    0.970  0.020  1.090
 FZS  CAJ  H10  single    0.930  0.020  1.080
 FZS  CAK  H11  single    0.930  0.020  1.080
 FZS  CAK  H12  single    0.930  0.020  1.080
 FZS  CAL  H13  single    0.970  0.020  1.090
 FZS  CAL  H14  single    0.970  0.020  1.090
 FZS  NAC  H16  single    0.890  0.020  1.040
 FZS  NAC  H17  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
 FZS  H1   O1   C    108.67  3.000
 FZS  H2   N    CAW  115.95  3.000
 FZS  H2   N    CA   116.27  3.000
 FZS  CAW  N    CA   123.29  3.000
 FZS  H3   CA   CB   105.36  3.000
 FZS  H3   CA   C    106.71  3.000
 FZS  CB   CA   C    114.45  3.000
 FZS  H3   CA   N    108.23  3.000
 FZS  C    CA   N    111.78  3.000
 FZS  CB   CA   N    109.88  3.000
 FZS  H5   C    H4   107.05  3.000
 FZS  H5   C    CA   108.17  3.000
 FZS  H4   C    CA   108.34  3.000
 FZS  H5   C    O1   112.13  3.000
 FZS  H4   C    O1   111.21  3.000
 FZS  CA   C    O1   109.80  3.000
 FZS  H6   CB   SAT  107.02  3.000
 FZS  H6   CB   NBI  108.04  3.000
 FZS  SAT  CB   NBI  116.90  3.000
 FZS  H6   CB   CA   107.44  3.000
 FZS  NBI  CB   CA   106.36  3.000
 FZS  SAT  CB   CA   110.72  3.000
 FZS  H10  CAJ  SAU  121.55  3.000
 FZS  H10  CAJ  CBC  129.00  3.000
 FZS  SAU  CAJ  CBC  109.39  3.000
 FZS  H14  CAL  H13  107.88  3.000
 FZS  H14  CAL  SAT  109.36  3.000
 FZS  H13  CAL  SAT  107.35  3.000
 FZS  H14  CAL  CAX  110.97  3.000
 FZS  H13  CAL  CAX  111.61  3.000
 FZS  SAT  CAL  CAX  109.58  3.000
 FZS  CBA  CAX  CAL  115.76  3.000
 FZS  CBA  CAX  CAK  122.14  3.000
 FZS  CAL  CAX  CAK  122.10  3.000
 FZS  NAM  CAZ  CBC  115.68  3.000
 FZS  CBC  CAZ  CAW  119.03  3.000
 FZS  NAM  CAZ  CAW  125.23  3.000
 FZS  NBI  CBA  CAX  125.03  3.000
 FZS  NBI  CBA  CAV  115.82  3.000
 FZS  CAX  CBA  CAV  119.01  3.000
 FZS  SAU  CBB  NAN  113.83  3.000
 FZS  NAN  CBB  NAC  123.89  3.000
 FZS  SAU  CBB  NAC  122.21  3.000
 FZS  NAN  CBC  CAZ  118.55  3.000
 FZS  NAN  CBC  CAJ  115.89  3.000
 FZS  CAZ  CBC  CAJ  125.55  3.000
 FZS  OAR  NAM  CAZ  115.34  3.000
 FZS  CBC  NAN  CBB  111.62  3.000
 FZS  CBA  NBI  CB   126.45  3.000
 FZS  NAM  OAR  CAA  109.74  3.000
 FZS  CAL  SAT  CB    95.34  3.000
 FZS  CBB  SAU  CAJ   89.25  3.000
 FZS  H12  CAK  H11  116.48  3.000
 FZS  H12  CAK  CAX  122.57  3.000
 FZS  H11  CAK  CAX  120.94  3.000
 FZS  OAI  CAV  OAD  128.52  3.000
 FZS  OAI  CAV  CBA  116.59  3.000
 FZS  OAD  CAV  CBA  114.87  3.000
 FZS  H17  NAC  H16  113.46  3.000
 FZS  H17  NAC  CBB  117.83  3.000
 FZS  H16  NAC  CBB  113.70  3.000
 FZS  OAE  CAW  CAZ  120.85  3.000
 FZS  CAZ  CAW  N    113.61  3.000
 FZS  OAE  CAW  N    125.53  3.000
 FZS  H9   CAA  H8   109.03  3.000
 FZS  H9   CAA  H7   109.15  3.000
 FZS  H8   CAA  H7   109.18  3.000
 FZS  H9   CAA  OAR  106.07  3.000
 FZS  H8   CAA  OAR  111.67  3.000
 FZS  H7   CAA  OAR  111.65  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
 FZS  CONST_01  CBB  NAN  CBC  CAJ     0.00   0.0  0
 FZS  CONST_02  NAN  CBB  SAU  CAJ     0.00   0.0  0
 FZS  CONST_03  CBC  CAJ  SAU  CBB     0.00   0.0  0
 FZS  CONST_04  SAU  CBB  NAN  CBC     0.00   0.0  0
 FZS  CONST_05  SAU  CAJ  CBC  NAN     0.00   0.0  0
 FZS  CONST_06  NAC  CBB  SAU  CAJ   180.00   0.0  0
 FZS  CONST_07  SAU  CAJ  CBC  CAZ   180.00   0.0  0
 FZS  CONST_08  CBB  NAN  CBC  CAZ   180.00   0.0  0
 FZS  CONST_09  NAC  CBB  NAN  CBC   180.00   0.0  0
 FZS  CONST_10  H10  CAJ  SAU  CBB   180.00   0.0  0
 FZS  CONST_15  H2   N    CAW  CAZ     0.00   0.0  0
 FZS  Var_01    CAX  CAL  SAT  CB    -58.31  30.0  1
 FZS  Var_02    CAX  CBA  NBI  CB     -7.17  30.0  1
 FZS  Var_03    NBI  CBA  CAX  CAL   -17.23  30.0  1
 FZS  Var_04    SAT  CAL  CAX  CBA    53.70  30.0  1
 FZS  Var_05    CAW  CAZ  CBC  CAJ  -130.83  30.0  3
 FZS  Var_06    OAD  CAV  CBA  CAX   -53.60  30.0  2
 FZS  Var_07    H11  CAK  CAX  CAL     0.88   0.0  2
 FZS  Var_08    CBC  CAZ  CAW  N     -46.49  30.0  2
 FZS  Var_09    H7   CAA  OAR  NAM   -61.54  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
 FZS  chir_01  CA  CB   N    C   negativ
 FZS  chir_02  CB  SAT  NBI  CA  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
 FZS  plan-1  CAJ  0.020
 FZS  plan-1  CAZ  0.020
 FZS  plan-1  CBB  0.020
 FZS  plan-1  CBC  0.020
 FZS  plan-1  NAN  0.020
 FZS  plan-1  SAU  0.020
 FZS  plan-1  NAC  0.020
 FZS  plan-1  H10  0.020
 FZS  plan-2  CAZ  0.020
 FZS  plan-2  CBC  0.020
 FZS  plan-2  NAM  0.020
 FZS  plan-2  OAR  0.020
 FZS  plan-2  CAW  0.020
 FZS  plan-3  N    0.020
 FZS  plan-3  CA   0.020
 FZS  plan-3  CAZ  0.020
 FZS  plan-3  OAE  0.020
 FZS  plan-3  H2   0.020
 FZS  plan-3  CAW  0.020
 FZS  plan-4  CBB  0.020
 FZS  plan-4  H16  0.020
 FZS  plan-4  H17  0.020
 FZS  plan-4  NAC  0.020
 FZS  plan-5  CBA  0.020
 FZS  plan-5  OAD  0.020
 FZS  plan-5  OAI  0.020
 FZS  plan-5  CAV  0.020
 FZS  plan-6  CAL  0.020
 FZS  plan-6  CAX  0.020
 FZS  plan-6  CBA  0.020
 FZS  plan-6  CAK  0.020
 FZS  plan-6  H11  0.020
 FZS  plan-6  H12  0.020

