# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 16:00:31 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  46  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  -0.523  -6.1548  -1.3507  -1.7515
 3S0  CBB  C  C      0   0.721  -5.2810  -1.5051  -0.9219
 3S0  NBC  N  NH2    0  -0.831  -5.2122  -2.5264  -0.0536
 3S0  OBA  O  O2     0  -0.476  -4.2480  -0.6712  -0.7667
 3S0  CAZ  C  CH2    0  -0.178  -4.1513   0.4308  -1.6677
 3S0  CAT  C  CH1    0  -0.338  -2.9150   1.2267  -1.2732
 3S0  CAS  C  C      0   0.153  -1.6939   0.3310  -1.2239
 3S0  CAW  C  C      0   0.400  -1.4773  -0.6357  -2.3930
 3S0  OAX  O  OC    -1  -0.577  -1.1045  -1.7864  -2.1326
 3S0  OAY  O  O      0  -0.601  -1.6782  -0.1192  -3.5100
 3S0  NAR  N  N      0  -0.371  -0.7880   0.3451  -0.3420
 3S0  CAU  C  CH2    0  -0.582  -3.1541   1.9698   0.0327
 3S0  SAV  S  S2     0  -0.015  -1.6535   2.7946   0.6058
 3S0  CB   C  CH1    0  -0.258  -0.6707   1.2648   0.7465
 3S0  CA   C  CH1    0  -0.141   0.8106   1.6611   0.8896
 3S0  C    C  C      0   0.408   1.0090   2.4074   2.2321
 3S0  OXT  O  OC     0  -0.600   0.9763   3.6500   2.1599
 3S0  O    O  O     -1  -0.592   1.1184   1.7032   3.2474
 3S0  N    N  NH1    0  -0.620   1.5759   0.4417   0.7925
 3S0  CAJ  C  C      0   0.500   2.9040   0.4254   0.8428
 3S0  OAK  O  O      0  -0.477   3.6193   1.3670   1.1431
 3S0  CAF  C  C      0  -0.010   3.5207  -0.9133   0.4924
 3S0  NAG  N  N      0  -0.105   3.5091  -1.4186  -0.6783
 3S0  OAH  O  O2     0  -0.389   2.9188  -0.6057  -1.5926
 3S0  CAI  C  CH3    0  -0.385   2.5917  -1.3263  -2.7681
 3S0  CAE  C  CR5    0   0.366   4.2271  -1.6315   1.5317
 3S0  CAD  C  CR15   0  -0.350   5.0906  -2.6838   1.5159
 3S0  OAA  O  O      0  -0.406   4.0142  -1.2304   2.8032
 3S0  CAB  C  CR15   0   0.002   4.7407  -2.0262   3.6077
 3S0  CAC  C  CR15   0  -0.328   5.4225  -2.9407   2.8746
 3S0  HBC  H  HNH2   0   0.407  -5.9707  -3.1833  -0.0046
 3S0  HKL  H  HNH2   0   0.405  -4.4930  -2.5841   0.6462
 3S0  HBM  H  HCH2   0   0.254  -4.0680   0.0768  -2.6947
 3S0  HAZ  H  HCH2   0   0.246  -5.0377   1.0667  -1.5972
 3S0  H1   H  HCH1   0   0.287  -2.7605   1.9616  -2.0691
 3S0  HBL  H  HCH2   0   0.290  -3.9079   2.7448  -0.1095
 3S0  HAU  H  HCH2   0   0.273  -3.5206   1.3016   0.8147
 3S0  HB   H  HCH1   0   0.283  -0.9734   0.7398   1.6600
 3S0  HA   H  HCH1   0   0.240   1.0653   2.3270   0.0572
 3S0  H    H  HNH1   0   0.404   1.0946  -0.3150   0.3195
 3S0  HAK  H  HCH3   0   0.228   1.7641  -2.0167  -2.5960
 3S0  HAI  H  HCH3   0   0.237   2.2799  -0.5821  -3.4977
 3S0  HAJ  H  HCH3   0   0.222   3.4545  -1.8711  -3.1554
 3S0  HAD  H  HCR5   0   0.270   5.4489  -3.2048   0.6433
 3S0  HAB  H  HCR5   0   0.285   4.6821  -1.8280   4.6654
 3S0  HAC  H  HCR5   0   0.271   6.0847  -3.7012   3.2547

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    1.342  0.020  1.342
 3S0  OBD  CBB  double    1.215  0.020  1.215
 3S0  CBB  OBA  single    1.337  0.020  1.337
 3S0  OBA  CAZ  single    1.427  0.020  1.427
 3S0  CAZ  CAT  single    1.522  0.020  1.522
 3S0  CAU  CAT  single    1.521  0.020  1.521
 3S0  CAU  SAV  single    1.806  0.020  1.806
 3S0  CAT  CAS  single    1.515  0.020  1.515
 3S0  OAY  CAW  deloc     1.247  0.020  1.247
 3S0  SAV  CB   single    1.824  0.020  1.824
 3S0  CAS  CAW  single    1.532  0.020  1.532
 3S0  CAS  NAR  double    1.264  0.020  1.264
 3S0  CAW  OAX  deloc     1.237  0.020  1.237
 3S0  CAB  CAC  aromatic  1.356  0.020  1.356
 3S0  CAB  OAA  aromatic  1.345  0.020  1.345
 3S0  O    C    deloc     1.240  0.020  1.240
 3S0  CAC  CAD  aromatic  1.422  0.020  1.422
 3S0  OAA  CAE  aromatic  1.350  0.020  1.350
 3S0  C    OXT  deloc     1.245  0.020  1.245
 3S0  C    CA   single    1.549  0.020  1.549
 3S0  NAR  CB   single    1.430  0.020  1.430
 3S0  CB   CA   single    1.540  0.020  1.540
 3S0  CAD  CAE  aromatic  1.361  0.020  1.361
 3S0  CAE  CAF  single    1.447  0.020  1.447
 3S0  N    CA   single    1.443  0.020  1.443
 3S0  N    CAJ  single    1.329  0.020  1.329
 3S0  CAF  CAJ  single    1.515  0.020  1.515
 3S0  CAF  NAG  double    1.275  0.020  1.275
 3S0  CAJ  OAK  double    1.220  0.020  1.220
 3S0  NAG  OAH  single    1.358  0.020  1.358
 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  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  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  111.10  3.000
 3S0  OBA  CBB  OBD  123.77  3.000
 3S0  NBC  CBB  OBD  125.12  3.000
 3S0  HKL  NBC  HBC  117.95  3.000
 3S0  HKL  NBC  CBB  122.05  3.000
 3S0  HBC  NBC  CBB  119.37  3.000
 3S0  CAZ  OBA  CBB  117.45  3.000
 3S0  HAZ  CAZ  HBM  108.16  3.000
 3S0  HAZ  CAZ  CAT  109.74  3.000
 3S0  HBM  CAZ  CAT  110.62  3.000
 3S0  HAZ  CAZ  OBA  110.71  3.000
 3S0  HBM  CAZ  OBA  110.45  3.000
 3S0  CAT  CAZ  OBA  107.17  3.000
 3S0  H1   CAT  CAU  108.57  3.000
 3S0  H1   CAT  CAS  107.87  3.000
 3S0  CAU  CAT  CAS  112.79  3.000
 3S0  H1   CAT  CAZ  106.10  3.000
 3S0  CAS  CAT  CAZ  110.72  3.000
 3S0  CAU  CAT  CAZ  110.50  3.000
 3S0  NAR  CAS  CAW  115.97  3.000
 3S0  NAR  CAS  CAT  126.41  3.000
 3S0  CAW  CAS  CAT  117.52  3.000
 3S0  OAY  CAW  OAX  128.49  3.000
 3S0  OAX  CAW  CAS  117.95  3.000
 3S0  OAY  CAW  CAS  113.54  3.000
 3S0  CB   NAR  CAS  126.65  3.000
 3S0  HAU  CAU  HBL  107.23  3.000
 3S0  HAU  CAU  SAV  109.34  3.000
 3S0  HBL  CAU  SAV  106.94  3.000
 3S0  HAU  CAU  CAT  111.62  3.000
 3S0  HBL  CAU  CAT  110.11  3.000
 3S0  SAV  CAU  CAT  111.40  3.000
 3S0  CB   SAV  CAU   95.12  3.000
 3S0  HB   CB   CA   108.14  3.000
 3S0  HB   CB   SAV  108.49  3.000
 3S0  CA   CB   SAV  108.04  3.000
 3S0  HB   CB   NAR  107.68  3.000
 3S0  CA   CB   NAR  108.37  3.000
 3S0  SAV  CB   NAR  115.89  3.000
 3S0  HA   CA   N    109.82  3.000
 3S0  HA   CA   C    109.62  3.000
 3S0  N    CA   C    113.43  3.000
 3S0  HA   CA   CB   108.01  3.000
 3S0  N    CA   CB   106.64  3.000
 3S0  C    CA   CB   109.14  3.000
 3S0  O    C    OXT  128.05  3.000
 3S0  OXT  C    CA   115.29  3.000
 3S0  O    C    CA   116.56  3.000
 3S0  H    N    CAJ  118.88  3.000
 3S0  H    N    CA   114.23  3.000
 3S0  CAJ  N    CA   122.53  3.000
 3S0  CAF  CAJ  OAK  120.02  3.000
 3S0  OAK  CAJ  N    125.86  3.000
 3S0  CAF  CAJ  N    114.13  3.000
 3S0  CAE  CAF  NAG  117.84  3.000
 3S0  NAG  CAF  CAJ  123.97  3.000
 3S0  CAE  CAF  CAJ  118.10  3.000
 3S0  OAH  NAG  CAF  112.63  3.000
 3S0  CAI  OAH  NAG  110.75  3.000
 3S0  HAJ  CAI  HAI  109.27  3.000
 3S0  HAJ  CAI  HAK  109.86  3.000
 3S0  HAI  CAI  HAK  108.74  3.000
 3S0  HAJ  CAI  OAH  111.45  3.000
 3S0  HAI  CAI  OAH  105.94  3.000
 3S0  HAK  CAI  OAH  111.46  3.000
 3S0  OAA  CAE  CAD  109.91  3.000
 3S0  CAD  CAE  CAF  133.22  3.000
 3S0  OAA  CAE  CAF  116.86  3.000
 3S0  HAD  CAD  CAC  127.49  3.000
 3S0  HAD  CAD  CAE  126.45  3.000
 3S0  CAC  CAD  CAE  106.06  3.000
 3S0  CAB  OAA  CAE  107.60  3.000
 3S0  HAB  CAB  CAC  133.00  3.000
 3S0  HAB  CAB  OAA  116.68  3.000
 3S0  CAC  CAB  OAA  110.32  3.000
 3S0  HAC  CAC  CAB  126.45  3.000
 3S0  HAC  CAC  CAD  127.44  3.000
 3S0  CAB  CAC  CAD  106.11  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  CAF  CAJ  N    CA    180.00   0.0  0
 3S0  CONST_12  OAK  CAJ  N    CA      0.00   0.0  0
 3S0  CONST_13  H    N    CAJ  OAK   180.00   0.0  0
 3S0  Var_01    HBL  CAU  SAV  CB    179.44  30.0  1
 3S0  Var_02    OAY  CAW  CAS  CAT    43.64  30.0  2
 3S0  Var_03    OAA  CAE  CAF  CAJ    15.76  30.0  2
 3S0  Var_04    CAE  CAF  NAG  OAH  -174.67   0.0  2
 3S0  Var_05    CAT  CAZ  OBA  CBB   179.31  30.0  3
 3S0  Var_06    HBC  NBC  CBB  OBD    -6.06  30.0  2
 3S0  Var_07    HAK  CAI  OAH  NAG    70.89  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-4  CA   0.020
 3S0  plan-4  C    0.020
 3S0  plan-4  OXT  0.020
 3S0  plan-4  O    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

