# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 14:08:29 2022
#   Inital geometry file: a 108 line input string
#   Ligand name: (2S,3R,4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-{[1-(1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl}-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)[C@@H](SC3CN(C3)c4sccn4)[C@@H](N2C1=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
 1TE  1TE  '(2S,3R,4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-{[1-(1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl}-1-azabicyclo[3.2.0]heptane-2-carboxylic acid'  ligand  45  25  .  2022-03-10  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_1TE
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
 1TE  OAU  O  OC    -1  -0.598  -1.1428  -3.4789   0.4193
 1TE  CAL  C  C      0   0.426  -1.4064  -2.4836  -0.2781
 1TE  OAV  O  O      0  -0.598  -1.3908  -2.3941  -1.5182
 1TE  CAG  C  CR15   0  -0.174  -1.7886  -1.1943   0.4835
 1TE  NAA  N  N      0  -0.429  -3.0000  -0.5638  -0.0109
 1TE  CAE  C  C      0   0.510  -4.1884  -0.3360   0.6129
 1TE  OAT  O  O      0  -0.445  -4.8595  -1.0334   1.3361
 1TE  CAD  C  C      0  -0.465  -4.2625   1.1028   0.0932
 1TE  CAJ  C  CH1    0   0.046  -5.3220   1.4206  -0.9540
 1TE  CAK  C  CH3    0  -0.689  -6.7210   1.3829  -0.3600
 1TE  OAW  O  OH1    0  -0.659  -5.0386   2.6547  -1.5790
 1TE  CAF  C  C      0  -0.025  -2.8335   0.8316  -0.4278
 1TE  CAI  C  CR15   0  -0.240  -1.5747   1.2677   0.3338
 1TE  CAS  C  CH3    0  -0.679  -1.8240   1.7366   1.7582
 1TE  CAH  C  CR15   0  -0.422  -0.7738  -0.0528   0.2382
 1TE  SAX  S  S2     0   0.035   0.6439  -0.2536   1.3366
 1TE  CAM  C  CH1    0  -0.448   1.7932   0.9177   0.5937
 1TE  CAN  C  CH2    0  -0.232   2.3832   0.4975  -0.7686
 1TE  CAO  C  CH2    0  -0.263   3.2095   0.7651   1.1849
 1TE  NAB  N  NT     0  -0.458   3.6273   0.1796  -0.0802
 1TE  CAP  C  CR5    0   0.294   4.8570   0.1924  -0.6236
 1TE  NAC  N  N      0  -0.444   5.1036   0.0575  -1.8921
 1TE  CAR  C  CR15   0  -0.012   6.4526   0.0855  -2.1190
 1TE  CAQ  C  CR15   0  -0.522   7.2491   0.2431  -1.0376
 1TE  SAY  S  S2     0   0.158   6.2685   0.3716   0.3841
 1TE  H2   H  HCR5   0   0.241  -1.8982  -1.4041   1.5531
 1TE  H3   H  H      0   0.285  -4.3168   1.8241   0.9144
 1TE  H4   H  HCH1   0   0.231  -5.2568   0.6746  -1.7525
 1TE  H5   H  HCH3   0   0.225  -6.8283   2.1132   0.4458
 1TE  H6   H  HCH3   0   0.241  -7.4688   1.6040  -1.1222
 1TE  H7   H  HCH3   0   0.237  -6.9452   0.3995   0.0531
 1TE  H8   H  HOH1   0   0.444  -5.1596   3.3577  -0.9311
 1TE  H9   H  H      0   0.256  -2.7081   0.9557  -1.5060
 1TE  H10  H  HCR5   0   0.258  -1.0556   2.0562  -0.2147
 1TE  H11  H  HCH3   0   0.227  -2.3303   0.9893   2.3730
 1TE  H12  H  HCH3   0   0.248  -0.8834   1.9727   2.2544
 1TE  H13  H  HCH3   0   0.241  -2.4309   2.6423   1.7658
 1TE  H14  H  HCR5   0   0.298  -0.4154  -0.1543  -0.7911
 1TE  H15  H  HCH1   0   0.309   1.3961   1.9308   0.6287
 1TE  H16  H  HCH2   0   0.254   1.9113  -0.3511  -1.2664
 1TE  H17  H  HCH2   0   0.252   2.4811   1.3226  -1.4787
 1TE  H18  H  HCH2   0   0.261   3.6898   1.7226   1.4077
 1TE  H19  H  HCH2   0   0.264   3.3149   0.1048   2.0485
 1TE  H20  H  HCR5   0   0.266   6.8195  -0.0166  -3.1309
 1TE  H21  H  HCR5   0   0.297   8.3244   0.2914  -0.9869

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
 1TE  OAW  CAJ  single    1.412  0.020  1.412
 1TE  CAK  CAJ  single    1.520  0.020  1.520
 1TE  CAJ  CAD  single    1.523  0.020  1.523
 1TE  OAV  CAL  deloc     1.243  0.020  1.243
 1TE  CAD  CAE  single    1.532  0.020  1.532
 1TE  CAD  CAF  single    1.545  0.020  1.545
 1TE  CAE  OAT  double    1.208  0.020  1.208
 1TE  CAE  NAA  single    1.361  0.020  1.361
 1TE  CAF  NAA  single    1.466  0.020  1.466
 1TE  CAF  CAI  single    1.535  0.020  1.535
 1TE  NAA  CAG  single    1.452  0.020  1.452
 1TE  CAL  OAU  deloc     1.244  0.020  1.244
 1TE  CAL  CAG  single    1.545  0.020  1.545
 1TE  CAI  CAH  single    1.547  0.020  1.547
 1TE  CAI  CAS  single    1.520  0.020  1.520
 1TE  CAH  CAG  single    1.547  0.020  1.547
 1TE  CAH  SAX  single    1.805  0.020  1.805
 1TE  NAC  CAR  aromatic  1.368  0.020  1.368
 1TE  NAC  CAP  aromatic  1.299  0.020  1.299
 1TE  CAN  NAB  single    1.457  0.020  1.457
 1TE  CAN  CAM  single    1.543  0.020  1.543
 1TE  CAR  CAQ  aromatic  1.352  0.020  1.352
 1TE  SAX  CAM  single    1.801  0.020  1.801
 1TE  CAP  NAB  single    1.344  0.020  1.344
 1TE  CAP  SAY  aromatic  1.744  0.020  1.744
 1TE  NAB  CAO  single    1.455  0.020  1.455
 1TE  CAM  CAO  single    1.542  0.020  1.542
 1TE  CAQ  SAY  aromatic  1.732  0.020  1.732
 1TE  CAG  H2   single    0.970  0.020  1.090
 1TE  CAD  H3   single    0.970  0.020  1.090
 1TE  CAJ  H4   single    0.970  0.020  1.090
 1TE  CAK  H5   single    0.970  0.020  1.090
 1TE  CAK  H6   single    0.970  0.020  1.090
 1TE  CAK  H7   single    0.970  0.020  1.090
 1TE  OAW  H8   single    0.850  0.020  0.980
 1TE  CAF  H9   single    0.970  0.020  1.090
 1TE  CAI  H10  single    0.970  0.020  1.090
 1TE  CAS  H11  single    0.970  0.020  1.090
 1TE  CAS  H12  single    0.970  0.020  1.090
 1TE  CAS  H13  single    0.970  0.020  1.090
 1TE  CAH  H14  single    0.970  0.020  1.090
 1TE  CAM  H15  single    0.970  0.020  1.090
 1TE  CAN  H16  single    0.970  0.020  1.090
 1TE  CAN  H17  single    0.970  0.020  1.090
 1TE  CAO  H18  single    0.970  0.020  1.090
 1TE  CAO  H19  single    0.970  0.020  1.090
 1TE  CAR  H20  single    0.930  0.020  1.080
 1TE  CAQ  H21  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
 1TE  CAG  CAL  OAV  115.76  3.000
 1TE  CAG  CAL  OAU  116.35  3.000
 1TE  OAV  CAL  OAU  127.89  3.000
 1TE  H2   CAG  CAH  111.21  3.000
 1TE  H2   CAG  NAA  109.39  3.000
 1TE  CAH  CAG  NAA   99.96  3.000
 1TE  H2   CAG  CAL  110.25  3.000
 1TE  CAH  CAG  CAL  112.04  3.000
 1TE  NAA  CAG  CAL  113.62  3.000
 1TE  CAF  NAA  CAE   94.02  3.000
 1TE  CAF  NAA  CAG  114.54  3.000
 1TE  CAE  NAA  CAG  130.15  3.000
 1TE  CAD  CAE  OAT  135.93  3.000
 1TE  OAT  CAE  NAA  131.49  3.000
 1TE  CAD  CAE  NAA   92.52  3.000
 1TE  H3   CAD  CAF  114.50  3.000
 1TE  H3   CAD  CAJ  110.11  3.000
 1TE  CAF  CAD  CAJ  116.62  3.000
 1TE  H3   CAD  CAE  111.53  3.000
 1TE  CAF  CAD  CAE   84.54  3.000
 1TE  CAJ  CAD  CAE  117.58  3.000
 1TE  H4   CAJ  OAW  105.12  3.000
 1TE  H4   CAJ  CAK  108.84  3.000
 1TE  OAW  CAJ  CAK  112.29  3.000
 1TE  H4   CAJ  CAD  108.53  3.000
 1TE  CAK  CAJ  CAD  111.49  3.000
 1TE  OAW  CAJ  CAD  110.30  3.000
 1TE  H7   CAK  H6   107.86  3.000
 1TE  H7   CAK  H5   107.65  3.000
 1TE  H6   CAK  H5   108.22  3.000
 1TE  H7   CAK  CAJ  111.08  3.000
 1TE  H6   CAK  CAJ  110.67  3.000
 1TE  H5   CAK  CAJ  111.22  3.000
 1TE  H8   OAW  CAJ  108.35  3.000
 1TE  H9   CAF  CAI  111.31  3.000
 1TE  H9   CAF  CAD  114.77  3.000
 1TE  CAI  CAF  CAD  122.78  3.000
 1TE  H9   CAF  NAA  113.70  3.000
 1TE  CAI  CAF  NAA  102.86  3.000
 1TE  CAD  CAF  NAA   88.06  3.000
 1TE  H10  CAI  CAH  109.83  3.000
 1TE  H10  CAI  CAS  109.02  3.000
 1TE  CAH  CAI  CAS  113.96  3.000
 1TE  H10  CAI  CAF  110.23  3.000
 1TE  CAS  CAI  CAF  114.72  3.000
 1TE  CAH  CAI  CAF   98.71  3.000
 1TE  H13  CAS  H12  107.31  3.000
 1TE  H13  CAS  H11  107.84  3.000
 1TE  H12  CAS  H11  106.99  3.000
 1TE  H13  CAS  CAI  110.74  3.000
 1TE  H12  CAS  CAI  110.62  3.000
 1TE  H11  CAS  CAI  113.10  3.000
 1TE  H14  CAH  SAX  107.75  3.000
 1TE  H14  CAH  CAI  107.86  3.000
 1TE  SAX  CAH  CAI  117.64  3.000
 1TE  H14  CAH  CAG  107.19  3.000
 1TE  SAX  CAH  CAG  109.68  3.000
 1TE  CAI  CAH  CAG  106.28  3.000
 1TE  CAM  SAX  CAH  100.24  3.000
 1TE  H15  CAM  CAO  114.50  3.000
 1TE  H15  CAM  CAN  114.92  3.000
 1TE  CAO  CAM  CAN   87.73  3.000
 1TE  H15  CAM  SAX  111.05  3.000
 1TE  CAO  CAM  SAX  111.31  3.000
 1TE  CAN  CAM  SAX  115.53  3.000
 1TE  H17  CAN  H16  109.24  3.000
 1TE  H17  CAN  NAB  113.27  3.000
 1TE  H16  CAN  NAB  114.53  3.000
 1TE  H17  CAN  CAM  113.72  3.000
 1TE  H16  CAN  CAM  116.69  3.000
 1TE  NAB  CAN  CAM   88.21  3.000
 1TE  H19  CAO  H18  109.00  3.000
 1TE  H19  CAO  NAB  114.62  3.000
 1TE  H18  CAO  NAB  113.77  3.000
 1TE  H19  CAO  CAM  116.84  3.000
 1TE  H18  CAO  CAM  113.24  3.000
 1TE  NAB  CAO  CAM   88.29  3.000
 1TE  CAP  NAB  CAO  127.60  3.000
 1TE  CAO  NAB  CAN   94.46  3.000
 1TE  CAP  NAB  CAN  126.01  3.000
 1TE  SAY  CAP  NAC  114.91  3.000
 1TE  SAY  CAP  NAB  120.52  3.000
 1TE  NAC  CAP  NAB  124.56  3.000
 1TE  CAR  NAC  CAP  110.30  3.000
 1TE  H20  CAR  CAQ  124.03  3.000
 1TE  H20  CAR  NAC  119.20  3.000
 1TE  CAQ  CAR  NAC  116.77  3.000
 1TE  H21  CAQ  SAY  121.54  3.000
 1TE  H21  CAQ  CAR  129.09  3.000
 1TE  SAY  CAQ  CAR  109.37  3.000
 1TE  CAQ  SAY  CAP   88.64  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
 1TE  CONST_01  CAQ  CAR  NAC  CAP     0.00   0.0  0
 1TE  CONST_02  CAR  CAQ  SAY  CAP     0.00   0.0  0
 1TE  CONST_03  SAY  CAQ  CAR  NAC     0.00   0.0  0
 1TE  CONST_04  CAQ  SAY  CAP  NAC     0.00   0.0  0
 1TE  CONST_05  SAY  CAP  NAC  CAR     0.00   0.0  0
 1TE  CONST_06  CAR  NAC  CAP  NAB   180.00   0.0  0
 1TE  CONST_07  CAQ  SAY  CAP  NAB   180.00   0.0  0
 1TE  CONST_09  CAF  NAA  CAE  CAD     0.00   0.0  0
 1TE  CONST_11  CAF  NAA  CAE  OAT   180.00   0.0  0
 1TE  CONST_12  H20  CAR  NAC  CAP   180.00   0.0  0
 1TE  CONST_13  H21  CAQ  SAY  CAP   180.00   0.0  0
 1TE  Var_01    CAP  NAB  CAN  CAM  -153.32  30.0  1
 1TE  Var_02    NAC  CAP  NAB  CAN   -23.68  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
 1TE  chir_01  CAG  NAA  CAL  CAH  negativ
 1TE  chir_02  CAD  CAF  CAE  CAJ  positiv
 1TE  chir_03  CAJ  OAW  CAD  CAK  negativ
 1TE  chir_04  CAF  NAA  CAD  CAI  negativ
 1TE  chir_05  CAI  CAF  CAH  CAS  positiv
 1TE  chir_06  CAH  SAX  CAG  CAI  negativ
 1TE  chir_07  CAM  SAX  CAN  CAO  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
 1TE  plan-1  NAB  0.020
 1TE  plan-1  CAP  0.020
 1TE  plan-1  NAC  0.020
 1TE  plan-1  CAR  0.020
 1TE  plan-1  CAQ  0.020
 1TE  plan-1  SAY  0.020
 1TE  plan-1  H20  0.020
 1TE  plan-1  H21  0.020
 1TE  plan-2  OAU  0.020
 1TE  plan-2  CAL  0.020
 1TE  plan-2  OAV  0.020
 1TE  plan-2  CAG  0.020
 1TE  plan-3  CAG  0.020
 1TE  plan-3  NAA  0.020
 1TE  plan-3  CAE  0.020
 1TE  plan-3  OAT  0.020
 1TE  plan-3  CAD  0.020
 1TE  plan-3  CAF  0.020

