# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 17:03:04 2020
#   Inital geometry file: a 127 line input string
#   Ligand name: (2R,5S)-5-[(carbamoyloxy)methyl]-2-[(R)-carboxy{[(2Z)-2-(furan-2-yl)-2-(methoxyimino)acetyl]amino}methyl]-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]([C@H]1SC[C@H](COC(N)=O)C(=N1)C(O)=O)C(O)=O)c2occc2
#
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
 3S0  3S0  '(2R,5S)-5-[(carbamoyloxy)methyl]-2-[(R)-carboxy{[(2Z)-2-(furan-2-yl)-2-(methoxyimino)acetyl]amino}methyl]-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid'  ligand  48  30  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_3S0
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
 3S0  OBD  O  O     0  -0.514  -6.2027  -1.6713  -0.9104
 3S0  CBB  C  C     0   0.726  -5.1332  -1.7454  -0.3428
 3S0  NBC  N  NH2   0  -0.829  -4.7442  -2.7426   0.4635
 3S0  OBA  O  O2    0  -0.482  -4.1683  -0.8196  -0.4607
 3S0  CAZ  C  CH2   0  -0.188  -4.4231   0.2811  -1.3277
 3S0  CAT  C  CH1   0  -0.340  -3.1887   1.1781  -1.2609
 3S0  CAS  C  C     0   0.189  -1.9271   0.3525  -1.3663
 3S0  CAW  C  C     0   0.524  -1.8529  -0.6106  -2.5252
 3S0  OAX  O  OH1   0  -0.565  -1.0918  -1.6553  -2.2819
 3S0  OAY  O  O     0  -0.422  -2.4244  -0.4003  -3.5649
 3S0  NAR  N  N     0  -0.338  -0.8929   0.4043  -0.6483
 3S0  CAU  C  CH2   0  -0.589  -3.2279   2.0194   0.0086
 3S0  SAV  S  S2    0   0.027  -1.6594   2.8656   0.2951
 3S0  CB   C  CH1   0  -0.273  -0.6997   1.3281   0.4249
 3S0  CA   C  CH1   0  -0.141   0.7971   1.6806   0.4875
 3S0  C    C  C     0   0.530   1.0603   2.4368   1.7848
 3S0  OXT  O  OH1   0  -0.577   1.2222   3.7296   1.5707
 3S0  O    O  O     0  -0.422   1.0542   1.9123   2.8654
 3S0  N    N  NH1   0  -0.628   1.5502   0.4540   0.4630
 3S0  CAJ  C  C     0   0.506   2.8768   0.4619   0.6208
 3S0  OAK  O  O     0  -0.456   3.5213   1.4458   0.9347
 3S0  CAF  C  C     0   0.001   3.5531  -0.8715   0.3994
 3S0  NAG  N  N     0  -0.096   3.8594  -1.3071  -0.7577
 3S0  OAH  O  O2    0  -0.389   3.4774  -0.4609  -1.7454
 3S0  CAI  C  CH3   0  -0.387   3.7956  -1.0031  -3.0157
 3S0  CAE  C  CR5   0   0.372   3.9201  -1.6467   1.5625
 3S0  CAD  C  CR15  0  -0.346   4.6311  -2.7938   1.7395
 3S0  OAA  O  O     0  -0.409   3.4804  -1.1876   2.7536
 3S0  CAB  C  CR15  0   0.006   3.9087  -2.0411   3.7006
 3S0  CAC  C  CR15  0  -0.328   4.6208  -3.0487   3.1380
 3S0  HBC  H  HNH2  0   0.410  -5.3966  -3.4703   0.6968
 3S0  HKL  H  HNH2  0   0.408  -3.8671  -2.7211   0.9542
 3S0  HBM  H  HCH2  0   0.266  -4.6095  -0.0631  -2.3443
 3S0  HAZ  H  HCH2  0   0.264  -5.3004   0.8441  -1.0005
 3S0  H1   H  HCH1  0   0.318  -3.2274   1.8464  -2.1268
 3S0  H2   H  HOH1  0   0.491  -1.0451  -2.2185  -3.0698
 3S0  HBL  H  HCH2  0   0.314  -3.9928   2.7895  -0.0838
 3S0  HAU  H  HCH2  0   0.292  -3.4729   1.4155   0.8841
 3S0  HB   H  HCH1  0   0.324  -0.9718   0.8135   1.3538
 3S0  HA   H  HCH1  0   0.310   1.0520   2.3097  -0.3717
 3S0  H3   H  HOH1  0   0.489   1.3308   4.2006   2.4114
 3S0  H    H  HNH1  0   0.420   1.0924  -0.3442   0.0429
 3S0  HAK  H  HCH3  0   0.227   3.2636  -1.9385  -3.1985
 3S0  HAI  H  HCH3  0   0.245   3.4747  -0.2626  -3.7446
 3S0  HAJ  H  HCH3  0   0.228   4.8690  -1.1695  -3.1224
 3S0  HAD  H  HCR5  0   0.273   5.1031  -3.3810   0.9691
 3S0  HAB  H  HCR5  0   0.287   3.6386  -1.8100   4.7179
 3S0  HAC  H  HCR5  0   0.274   5.0843  -3.8720   3.6559

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
 3S0  NBC  CBB  single    1.340  0.020  1.340
 3S0  OBD  CBB  double    1.213  0.020  1.213
 3S0  CBB  OBA  single    1.342  0.020  1.342
 3S0  OBA  CAZ  single    1.424  0.020  1.424
 3S0  CAZ  CAT  single    1.527  0.020  1.527
 3S0  CAU  CAT  single    1.523  0.020  1.523
 3S0  CAU  SAV  single    1.805  0.020  1.805
 3S0  CAT  CAS  single    1.511  0.020  1.511
 3S0  OAY  CAW  double    1.205  0.020  1.205
 3S0  SAV  CB   single    1.817  0.020  1.817
 3S0  CAS  CAW  single    1.509  0.020  1.509
 3S0  CAS  NAR  double    1.260  0.020  1.260
 3S0  CAW  OAX  single    1.315  0.020  1.315
 3S0  CAB  CAC  aromatic  1.356  0.020  1.356
 3S0  CAB  OAA  aromatic  1.345  0.020  1.345
 3S0  O    C    double    1.201  0.020  1.201
 3S0  CAC  CAD  aromatic  1.422  0.020  1.422
 3S0  OAA  CAE  aromatic  1.350  0.020  1.350
 3S0  C    OXT  single    1.320  0.020  1.320
 3S0  C    CA   single    1.524  0.020  1.524
 3S0  NAR  CB   single    1.429  0.020  1.429
 3S0  CB   CA   single    1.539  0.020  1.539
 3S0  CAD  CAE  aromatic  1.361  0.020  1.361
 3S0  CAE  CAF  single    1.445  0.020  1.445
 3S0  N    CA   single    1.439  0.020  1.439
 3S0  N    CAJ  single    1.336  0.020  1.336
 3S0  CAF  CAJ  single    1.511  0.020  1.511
 3S0  CAF  NAG  double    1.274  0.020  1.274
 3S0  CAJ  OAK  double    1.217  0.020  1.217
 3S0  NAG  OAH  single    1.356  0.020  1.356
 3S0  OAH  CAI  single    1.417  0.020  1.417
 3S0  NBC  HBC  single    0.860  0.020  1.020
 3S0  NBC  HKL  single    0.860  0.020  1.020
 3S0  CAZ  HBM  single    0.970  0.020  1.090
 3S0  CAZ  HAZ  single    0.970  0.020  1.090
 3S0  CAT  H1   single    0.970  0.020  1.090
 3S0  OAX  H2   single    0.850  0.020  0.980
 3S0  CAU  HBL  single    0.970  0.020  1.090
 3S0  CAU  HAU  single    0.970  0.020  1.090
 3S0  CB   HB   single    0.970  0.020  1.090
 3S0  CA   HA   single    0.970  0.020  1.090
 3S0  OXT  H3   single    0.850  0.020  0.980
 3S0  N    H    single    0.860  0.020  1.020
 3S0  CAI  HAK  single    0.970  0.020  1.090
 3S0  CAI  HAI  single    0.970  0.020  1.090
 3S0  CAI  HAJ  single    0.970  0.020  1.090
 3S0  CAD  HAD  single    0.930  0.020  1.080
 3S0  CAB  HAB  single    0.930  0.020  1.080
 3S0  CAC  HAC  single    0.930  0.020  1.080

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
 3S0  OBA  CBB  NBC  110.94  3.000
 3S0  OBA  CBB  OBD  123.40  3.000
 3S0  NBC  CBB  OBD  125.65  3.000
 3S0  HKL  NBC  HBC  117.95  3.000
 3S0  HKL  NBC  CBB  122.07  3.000
 3S0  HBC  NBC  CBB  119.36  3.000
 3S0  CAZ  OBA  CBB  117.25  3.000
 3S0  HAZ  CAZ  HBM  107.75  3.000
 3S0  HAZ  CAZ  CAT  109.46  3.000
 3S0  HBM  CAZ  CAT  111.39  3.000
 3S0  HAZ  CAZ  OBA  111.07  3.000
 3S0  HBM  CAZ  OBA  110.77  3.000
 3S0  CAT  CAZ  OBA  106.42  3.000
 3S0  H1   CAT  CAU  108.74  3.000
 3S0  H1   CAT  CAS  107.93  3.000
 3S0  CAU  CAT  CAS  112.41  3.000
 3S0  H1   CAT  CAZ  107.18  3.000
 3S0  CAS  CAT  CAZ  110.53  3.000
 3S0  CAU  CAT  CAZ  109.88  3.000
 3S0  NAR  CAS  CAW  115.06  3.000
 3S0  NAR  CAS  CAT  128.52  3.000
 3S0  CAW  CAS  CAT  116.32  3.000
 3S0  OAY  CAW  OAX  124.94  3.000
 3S0  OAX  CAW  CAS  113.17  3.000
 3S0  OAY  CAW  CAS  121.88  3.000
 3S0  H2   OAX  CAW  109.82  3.000
 3S0  CB   NAR  CAS  124.44  3.000
 3S0  HAU  CAU  HBL  107.56  3.000
 3S0  HAU  CAU  SAV  109.09  3.000
 3S0  HBL  CAU  SAV  106.99  3.000
 3S0  HAU  CAU  CAT  111.63  3.000
 3S0  HBL  CAU  CAT  109.74  3.000
 3S0  SAV  CAU  CAT  111.64  3.000
 3S0  CB   SAV  CAU   94.22  3.000
 3S0  HB   CB   CA   108.33  3.000
 3S0  HB   CB   SAV  109.06  3.000
 3S0  CA   CB   SAV  108.83  3.000
 3S0  HB   CB   NAR  107.42  3.000
 3S0  CA   CB   NAR  108.07  3.000
 3S0  SAV  CB   NAR  114.95  3.000
 3S0  HA   CA   N    110.76  3.000
 3S0  HA   CA   C    110.03  3.000
 3S0  N    CA   C    110.29  3.000
 3S0  HA   CA   CB   109.03  3.000
 3S0  N    CA   CB   108.24  3.000
 3S0  C    CA   CB   108.43  3.000
 3S0  O    C    OXT  125.03  3.000
 3S0  OXT  C    CA   111.64  3.000
 3S0  O    C    CA   123.24  3.000
 3S0  H3   OXT  C    110.41  3.000
 3S0  H    N    CAJ  120.20  3.000
 3S0  H    N    CA   116.28  3.000
 3S0  CAJ  N    CA   120.83  3.000
 3S0  CAF  CAJ  OAK  120.92  3.000
 3S0  OAK  CAJ  N    124.12  3.000
 3S0  CAF  CAJ  N    114.95  3.000
 3S0  CAE  CAF  NAG  119.12  3.000
 3S0  NAG  CAF  CAJ  122.85  3.000
 3S0  CAE  CAF  CAJ  117.96  3.000
 3S0  OAH  NAG  CAF  112.37  3.000
 3S0  CAI  OAH  NAG  110.54  3.000
 3S0  HAJ  CAI  HAI  109.18  3.000
 3S0  HAJ  CAI  HAK  109.40  3.000
 3S0  HAI  CAI  HAK  109.11  3.000
 3S0  HAJ  CAI  OAH  111.52  3.000
 3S0  HAI  CAI  OAH  105.90  3.000
 3S0  HAK  CAI  OAH  111.62  3.000
 3S0  OAA  CAE  CAD  109.99  3.000
 3S0  CAD  CAE  CAF  133.58  3.000
 3S0  OAA  CAE  CAF  116.42  3.000
 3S0  HAD  CAD  CAC  127.51  3.000
 3S0  HAD  CAD  CAE  126.52  3.000
 3S0  CAC  CAD  CAE  105.98  3.000
 3S0  CAB  OAA  CAE  107.56  3.000
 3S0  HAB  CAB  CAC  133.05  3.000
 3S0  HAB  CAB  OAA  116.67  3.000
 3S0  CAC  CAB  OAA  110.29  3.000
 3S0  HAC  CAC  CAB  126.46  3.000
 3S0  HAC  CAC  CAD  127.36  3.000
 3S0  CAB  CAC  CAD  106.18  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
 3S0  CONST_01  CAC  CAB  OAA  CAE     0.00   0.0  0
 3S0  CONST_02  CAB  CAC  CAD  CAE     0.00   0.0  0
 3S0  CONST_03  OAA  CAB  CAC  CAD     0.00   0.0  0
 3S0  CONST_04  CAB  OAA  CAE  CAD     0.00   0.0  0
 3S0  CONST_05  CAC  CAD  CAE  OAA     0.00   0.0  0
 3S0  CONST_06  CAB  OAA  CAE  CAF   180.00   0.0  0
 3S0  CONST_07  CAC  CAD  CAE  CAF   180.00   0.0  0
 3S0  CONST_08  HAB  CAB  OAA  CAE   180.00   0.0  0
 3S0  CONST_09  HAC  CAC  CAD  CAE   180.00   0.0  0
 3S0  CONST_10  HAD  CAD  CAE  OAA   180.00   0.0  0
 3S0  CONST_11  H2   OAX  CAW  CAS   180.00   0.0  0
 3S0  CONST_12  CAF  CAJ  N    CA    180.00   0.0  0
 3S0  CONST_13  OAK  CAJ  N    CA      0.00   0.0  0
 3S0  CONST_14  H    N    CAJ  OAK   180.00   0.0  0
 3S0  CONST_15  H3   OXT  C    CA    180.00   0.0  0
 3S0  Var_01    HBL  CAU  SAV  CB    178.86  30.0  1
 3S0  Var_02    OAY  CAW  CAS  CAT    29.09  30.0  2
 3S0  Var_03    OAA  CAE  CAF  CAJ     7.82  30.0  2
 3S0  Var_04    CAE  CAF  NAG  OAH  -178.64   0.0  2
 3S0  Var_05    CAT  CAZ  OBA  CBB   179.23  30.0  3
 3S0  Var_06    HBC  NBC  CBB  OBD    -5.22  30.0  2
 3S0  Var_07    HAK  CAI  OAH  NAG    62.28  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
 3S0  chir_01  CAT  CAZ  CAU  CAS  negativ
 3S0  chir_02  CB   SAV  NAR  CA   negativ
 3S0  chir_03  CA   N    CB   C    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
 3S0  plan-1  CAF  0.020
 3S0  plan-1  CAE  0.020
 3S0  plan-1  CAD  0.020
 3S0  plan-1  OAA  0.020
 3S0  plan-1  CAB  0.020
 3S0  plan-1  CAC  0.020
 3S0  plan-1  HAD  0.020
 3S0  plan-1  HAB  0.020
 3S0  plan-1  HAC  0.020
 3S0  plan-2  CA   0.020
 3S0  plan-2  N    0.020
 3S0  plan-2  CAJ  0.020
 3S0  plan-2  OAK  0.020
 3S0  plan-2  CAF  0.020
 3S0  plan-2  H    0.020
 3S0  plan-3  CAS  0.020
 3S0  plan-3  CAW  0.020
 3S0  plan-3  OAX  0.020
 3S0  plan-3  OAY  0.020
 3S0  plan-3  H2   0.020
 3S0  plan-4  CA   0.020
 3S0  plan-4  C    0.020
 3S0  plan-4  OXT  0.020
 3S0  plan-4  O    0.020
 3S0  plan-4  H3   0.020
 3S0  plan-5  OBD  0.020
 3S0  plan-5  CBB  0.020
 3S0  plan-5  NBC  0.020
 3S0  plan-5  OBA  0.020
 3S0  plan-6  CAJ  0.020
 3S0  plan-6  CAF  0.020
 3S0  plan-6  NAG  0.020
 3S0  plan-6  OAH  0.020
 3S0  plan-6  CAE  0.020

