# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 29 11:18:29 2021
#   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  46  25  .  2022-03-10  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

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  OH1   0  -0.580  -10.0319   6.2372  -3.6441
 1TE  CAL  C  C     0   0.560   -9.9093   7.2893  -4.4353
 1TE  OAV  O  O     0  -0.423   -9.8946   7.2446  -5.6362
 1TE  CAG  C  CH1   0  -0.188   -9.7571   8.5629  -3.6300
 1TE  NAA  N  N     0  -0.422  -10.0197   9.7429  -4.4099
 1TE  CAE  C  C     0   0.498  -10.9822  10.7016  -4.2471
 1TE  OAT  O  O     0  -0.424  -12.1594  10.6144  -4.0066
 1TE  CAD  C  C     0  -0.462   -9.9747  11.8366  -4.4349
 1TE  CAJ  C  CH1   0   0.042  -10.1070  12.6777  -5.7002
 1TE  CAK  C  CH3   0  -0.681   -8.9087  13.5932  -5.8641
 1TE  OAW  O  OH1   0  -0.666  -10.2056  11.8700  -6.8537
 1TE  CAF  C  C     0  -0.028   -8.9154  10.7079  -4.4312
 1TE  CAI  C  CH1   0  -0.246   -8.1131  10.3400  -3.1764
 1TE  CAS  C  CH3   0  -0.681   -8.6183  10.9687  -1.8875
 1TE  CAH  C  CH1   0  -0.430   -8.2732   8.7992  -3.2196
 1TE  SAX  S  S2    0   0.060   -7.8810   7.8827  -1.7150
 1TE  CAM  C  C     0  -0.452   -6.0944   8.1163  -1.6707
 1TE  CAN  C  C     0  -0.234   -5.2949   7.3214  -2.7237
 1TE  CAO  C  C     0  -0.264   -5.4498   7.2168  -0.5967
 1TE  NAB  N  N     0  -0.457   -4.9292   6.3831  -1.6706
 1TE  CAP  C  CR5   0   0.292   -3.8187   5.6227  -1.6496
 1TE  NAC  N  N     0  -0.443   -3.1509   5.2681  -2.7054
 1TE  CAR  C  CR15  0  -0.012   -2.0931   4.4740  -2.3541
 1TE  CAQ  C  CR15  0  -0.521   -1.9383   4.2157  -1.0358
 1TE  SAY  S  S2    0   0.161   -3.1913   5.0104  -0.1433
 1TE  H1   H  HOH1  0   0.488  -10.0776   5.4229  -4.1683
 1TE  H2   H  HCH1  0   0.308  -10.4095   8.5242  -2.7510
 1TE  H3   H  H     0   0.301   -9.9413  12.4906  -3.5614
 1TE  H4   H  HCH1  0   0.234  -11.0055  13.2987  -5.5879
 1TE  H5   H  HCH3  0   0.235   -8.8244  14.2617  -5.0076
 1TE  H6   H  HCH3  0   0.232   -7.9783  13.0274  -5.9404
 1TE  H7   H  HCH3  0   0.245   -9.0072  14.2072  -6.7594
 1TE  H8   H  HOH1  0   0.454  -11.0857  11.4837  -6.8950
 1TE  H9   H  H     0   0.268   -8.3011  10.6452  -5.3314
 1TE  H10  H  HCH1  0   0.273   -7.0608  10.5976  -3.3121
 1TE  H11  H  HCH3  0   0.254   -8.0373  10.6199  -1.0347
 1TE  H12  H  HCH3  0   0.248   -8.5200  12.0535  -1.9254
 1TE  H13  H  HCH3  0   0.230   -9.6639  10.7348  -1.6771
 1TE  H14  H  HCH1  0   0.315   -7.6336   8.4195  -4.0240
 1TE  H15  H  H     0   0.313   -5.8392   9.1716  -1.5947
 1TE  H16  H  H     0   0.255   -4.4405   7.8719  -3.1257
 1TE  H17  H  H     0   0.256   -5.8598   6.8830  -3.5477
 1TE  H18  H  H     0   0.267   -6.1237   6.7044   0.0935
 1TE  H19  H  H     0   0.263   -4.6735   7.7298  -0.0207
 1TE  H20  H  HCR5  0   0.267   -1.4368   4.0968  -3.1262
 1TE  H21  H  HCR5  0   0.298   -1.1835   3.6252  -0.5431

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    1.517  0.020  1.517
 1TE  CAJ  CAD  single    1.525  0.020  1.525
 1TE  OAV  CAL  double    1.202  0.020  1.202
 1TE  CAD  CAE  single    1.529  0.020  1.529
 1TE  CAD  CAF  single    1.548  0.020  1.548
 1TE  CAE  OAT  double    1.205  0.020  1.205
 1TE  CAE  NAA  single    1.368  0.020  1.368
 1TE  CAF  NAA  single    1.467  0.020  1.467
 1TE  CAF  CAI  single    1.534  0.020  1.534
 1TE  NAA  CAG  single    1.439  0.020  1.439
 1TE  CAL  OAU  single    1.322  0.020  1.322
 1TE  CAL  CAG  single    1.514  0.020  1.514
 1TE  CAI  CAH  single    1.550  0.020  1.550
 1TE  CAI  CAS  single    1.520  0.020  1.520
 1TE  CAH  CAG  single    1.558  0.020  1.558
 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    1.802  0.020  1.802
 1TE  CAP  NAB  single    1.346  0.020  1.346
 1TE  CAP  SAY  aromatic  1.743  0.020  1.743
 1TE  NAB  CAO  single    1.456  0.020  1.456
 1TE  CAM  CAO  single    1.542  0.020  1.542
 1TE  CAQ  SAY  aromatic  1.731  0.020  1.731
 1TE  OAU  H1   single    0.850  0.020  0.980
 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  H1   OAU  CAL  110.44  3.000
 1TE  CAG  CAL  OAV  124.15  3.000
 1TE  CAG  CAL  OAU  111.12  3.000
 1TE  OAV  CAL  OAU  124.72  3.000
 1TE  H2   CAG  CAH  111.18  3.000
 1TE  H2   CAG  NAA  110.81  3.000
 1TE  CAH  CAG  NAA  101.09  3.000
 1TE  H2   CAG  CAL  109.70  3.000
 1TE  CAH  CAG  CAL  111.31  3.000
 1TE  NAA  CAG  CAL  112.53  3.000
 1TE  CAF  NAA  CAE   94.03  3.000
 1TE  CAF  NAA  CAG  114.21  3.000
 1TE  CAE  NAA  CAG  129.69  3.000
 1TE  CAD  CAE  OAT  136.22  3.000
 1TE  OAT  CAE  NAA  131.34  3.000
 1TE  CAD  CAE  NAA   92.41  3.000
 1TE  H3   CAD  CAF  114.45  3.000
 1TE  H3   CAD  CAJ  109.64  3.000
 1TE  CAF  CAD  CAJ  117.61  3.000
 1TE  H3   CAD  CAE  111.50  3.000
 1TE  CAF  CAD  CAE   84.80  3.000
 1TE  CAJ  CAD  CAE  117.01  3.000
 1TE  H4   CAJ  OAW  110.49  3.000
 1TE  H4   CAJ  CAK  108.43  3.000
 1TE  OAW  CAJ  CAK  108.19  3.000
 1TE  H4   CAJ  CAD  107.34  3.000
 1TE  CAK  CAJ  CAD  110.73  3.000
 1TE  OAW  CAJ  CAD  111.62  3.000
 1TE  H7   CAK  H6   108.15  3.000
 1TE  H7   CAK  H5   107.88  3.000
 1TE  H6   CAK  H5   107.88  3.000
 1TE  H7   CAK  CAJ  110.93  3.000
 1TE  H6   CAK  CAJ  111.60  3.000
 1TE  H5   CAK  CAJ  110.27  3.000
 1TE  H8   OAW  CAJ  109.19  3.000
 1TE  H9   CAF  CAI  111.49  3.000
 1TE  H9   CAF  CAD  115.15  3.000
 1TE  CAI  CAF  CAD  122.33  3.000
 1TE  H9   CAF  NAA  113.45  3.000
 1TE  CAI  CAF  NAA  102.95  3.000
 1TE  CAD  CAF  NAA   87.97  3.000
 1TE  H10  CAI  CAH  109.31  3.000
 1TE  H10  CAI  CAS  109.15  3.000
 1TE  CAH  CAI  CAS  113.60  3.000
 1TE  H10  CAI  CAF  110.23  3.000
 1TE  CAS  CAI  CAF  114.86  3.000
 1TE  CAH  CAI  CAF   99.30  3.000
 1TE  H13  CAS  H12  107.84  3.000
 1TE  H13  CAS  H11  106.94  3.000
 1TE  H12  CAS  H11  107.33  3.000
 1TE  H13  CAS  CAI  113.14  3.000
 1TE  H12  CAS  CAI  110.61  3.000
 1TE  H11  CAS  CAI  110.73  3.000
 1TE  H14  CAH  SAX  108.01  3.000
 1TE  H14  CAH  CAI  107.74  3.000
 1TE  SAX  CAH  CAI  117.34  3.000
 1TE  H14  CAH  CAG  108.07  3.000
 1TE  SAX  CAH  CAG  110.46  3.000
 1TE  CAI  CAH  CAG  104.87  3.000
 1TE  CAM  SAX  CAH   99.80  3.000
 1TE  H15  CAM  CAO  114.77  3.000
 1TE  H15  CAM  CAN  115.20  3.000
 1TE  CAO  CAM  CAN   87.60  3.000
 1TE  H15  CAM  SAX  111.09  3.000
 1TE  CAO  CAM  SAX  110.85  3.000
 1TE  CAN  CAM  SAX  115.48  3.000
 1TE  H17  CAN  H16  109.23  3.000
 1TE  H17  CAN  NAB  114.65  3.000
 1TE  H16  CAN  NAB  113.20  3.000
 1TE  H17  CAN  CAM  117.02  3.000
 1TE  H16  CAN  CAM  113.36  3.000
 1TE  NAB  CAN  CAM   88.20  3.000
 1TE  H19  CAO  H18  108.96  3.000
 1TE  H19  CAO  NAB  113.77  3.000
 1TE  H18  CAO  NAB  114.71  3.000
 1TE  H19  CAO  CAM  112.93  3.000
 1TE  H18  CAO  CAM  117.12  3.000
 1TE  NAB  CAO  CAM   88.27  3.000
 1TE  CAP  NAB  CAO  127.37  3.000
 1TE  CAO  NAB  CAN   94.28  3.000
 1TE  CAP  NAB  CAN  125.60  3.000
 1TE  SAY  CAP  NAC  114.94  3.000
 1TE  SAY  CAP  NAB  120.60  3.000
 1TE  NAC  CAP  NAB  124.46  3.000
 1TE  CAR  NAC  CAP  110.31  3.000
 1TE  H20  CAR  CAQ  124.05  3.000
 1TE  H20  CAR  NAC  119.23  3.000
 1TE  CAQ  CAR  NAC  116.72  3.000
 1TE  H21  CAQ  SAY  121.52  3.000
 1TE  H21  CAQ  CAR  129.10  3.000
 1TE  SAY  CAQ  CAR  109.39  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  CONST_14  H1   OAU  CAL  CAG   180.00   0.0  0
 1TE  Var_01    CAP  NAB  CAN  CAM  -153.33  30.0  1
 1TE  Var_02    NAC  CAP  NAB  CAN   -24.09  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
 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-2  H1   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

