# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 09:57:23 2022
#   Inital geometry file: a 121 line input string
#   Ligand name: 2-({[(1Z)-1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-{[(2S,3S)-1-oxo-3-(sulfoamino)butan-2-yl]amino}ethylidene]amino}oxy)-2-methylpropanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](N[S](O)(=O)=O)[C@H](NC(=O)\C(=N/OC(C)(C)C(O)=O)c1csc(N)n1)C=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
 AZR  AZR  '2-({[(1Z)-1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-{[(2S,3S)-1-oxo-3-(sulfoamino)butan-2-yl]amino}ethylidene]amino}oxy)-2-methylpropanoic acid'  ligand  45  28  .  2022-03-11  2022-03-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_AZR
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
 AZR  C7    C  CH3    0  -0.695   2.7753   0.5196  -1.0409
 AZR  S8    S  S2     0   0.186  -1.6272   5.0277  -1.1494
 AZR  O9    O  O      0  -0.372   0.0006  -2.4698   1.4101
 AZR  O10   O  O      0  -0.472  -0.4029  -0.1278  -2.4772
 AZR  O11   O  O2     0  -0.397  -3.0211  -0.6726  -0.6527
 AZR  N12   N  NC1    0  -0.764   3.5256  -1.6255  -0.1003
 AZR  N13   N  NH1    0  -0.605   0.0368  -0.3308  -0.2563
 AZR  N14   N  N      0  -0.087  -2.9129   0.6739  -0.5855
 AZR  N15   N  N      0  -0.456  -0.1804   2.9092  -1.1251
 AZR  N16   N  NH2    0  -0.818   1.0661   4.8811  -1.3435
 AZR  S17   S  S      0   1.502   4.4268  -1.8541   1.3097
 AZR  C18   C  CH1    0  -0.080   2.4845  -0.6030  -0.0575
 AZR  C19   C  CH1    0  -0.188   1.1192  -1.2714  -0.3433
 AZR  C20   C  C1     0   0.199   0.8850  -2.4371   0.5928
 AZR  C21   C  C      0   0.523  -0.6413   0.1352  -1.3119
 AZR  C22   C  C      0   0.004  -1.7599   1.0790  -0.9383
 AZR  C23   C  CT     0   0.119  -4.0711  -1.1799   0.1880
 AZR  C24   C  CR5    0   0.355  -1.4884   2.5104  -1.0326
 AZR  C25   C  CR15   0  -0.557  -2.4173   3.5001  -1.0341
 AZR  C26   C  CR5    0   0.271  -0.0908   4.2008  -1.1930
 AZR  C27   C  CH3    0  -0.668  -3.7031  -0.9363   1.6451
 AZR  C28   C  CH3    0  -0.677  -5.4117  -0.5394  -0.1615
 AZR  C29   C  C      0   0.401  -4.1581  -2.6977  -0.1305
 AZR  O30   O  O      0  -0.591  -3.6533  -3.0943  -1.1916
 AZR  O31   O  OC    -1  -0.613  -4.7807  -3.3762   0.7094
 AZR  O32   O  OS     0  -0.756   5.0635  -0.5756   1.6720
 AZR  O33   O  OS    -1  -0.750   3.4218  -2.2817   2.2959
 AZR  O34   O  OS     0  -0.756   5.3906  -2.8922   0.9233
 AZR  H7    H  HCH3   0   0.258   2.0072   1.2909  -1.0108
 AZR  H7A   H  HCH3   0   0.244   3.7308   0.9821  -0.7922
 AZR  H7B   H  HCH3   0   0.226   2.8334   0.1380  -2.0623
 AZR  HN12  H  HNC1   0   0.386   4.1414  -1.5130  -0.8981
 AZR  HN13  H  HNH1   0   0.406  -0.2850  -0.0788   0.6657
 AZR  HN16  H  HNH2   0   0.407   1.0928   5.8574  -1.1019
 AZR  HN1A  H  HNH2   0   0.401   1.9084   4.3750  -1.1204
 AZR  H18   H  HCH1   0   0.251   2.4317  -0.1674   0.9454
 AZR  H19   H  HCH1   0   0.282   1.1532  -1.6798  -1.3584
 AZR  H20   H  H      0   0.210   1.5833  -3.2743   0.4622
 AZR  H25   H  HCR5   0   0.302  -3.4910   3.4210  -0.9865
 AZR  H27   H  HCH3   0   0.219  -3.6601   0.1315   1.8694
 AZR  H27A  H  HCH3   0   0.228  -4.4445  -1.3840   2.3029
 AZR  H27B  H  HCH3   0   0.230  -2.7309  -1.3739   1.8811
 AZR  H28   H  HCH3   0   0.229  -5.6502  -0.6753  -1.2182
 AZR  H28A  H  HCH3   0   0.231  -6.2012  -1.0117   0.4222
 AZR  H28B  H  HCH3   0   0.233  -5.4237   0.5282   0.0579

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
 AZR  C7   C18   single    1.520  0.020  1.520
 AZR  S8   C26   aromatic  1.745  0.020  1.745
 AZR  O10  C21   double    1.218  0.020  1.218
 AZR  O11  N14   single    1.352  0.020  1.352
 AZR  O11  C23   single    1.438  0.020  1.438
 AZR  N12  C18   single    1.460  0.020  1.460
 AZR  N12  S17   single    1.689  0.020  1.689
 AZR  N15  C26   aromatic  1.296  0.020  1.296
 AZR  S17  O33   deloc     1.471  0.020  1.471
 AZR  C19  N13   single    1.437  0.020  1.437
 AZR  C19  C18   single    1.547  0.020  1.547
 AZR  C19  C20   single    1.513  0.020  1.513
 AZR  C20  O9    double    1.205  0.020  1.205
 AZR  C21  N13   single    1.338  0.020  1.338
 AZR  C21  C22   single    1.511  0.020  1.511
 AZR  C22  N14   double    1.272  0.020  1.272
 AZR  C22  C24   single    1.460  0.020  1.460
 AZR  C23  C29   single    1.553  0.020  1.553
 AZR  C23  C28   single    1.526  0.020  1.526
 AZR  C24  N15   aromatic  1.371  0.020  1.371
 AZR  C25  S8    aromatic  1.724  0.020  1.724
 AZR  C25  C24   aromatic  1.357  0.020  1.357
 AZR  C26  N16   single    1.351  0.020  1.351
 AZR  C27  C23   single    1.522  0.020  1.522
 AZR  C29  O31   deloc     1.246  0.020  1.246
 AZR  O30  C29   deloc     1.240  0.020  1.240
 AZR  O32  S17   deloc     1.474  0.020  1.474
 AZR  O34  S17   deloc     1.468  0.020  1.468
 AZR  C7   H7    single    0.970  0.020  1.090
 AZR  C7   H7A   single    0.970  0.020  1.090
 AZR  C7   H7B   single    0.970  0.020  1.090
 AZR  N12  HN12  single    0.890  0.020  1.040
 AZR  N13  HN13  single    0.860  0.020  1.020
 AZR  N16  HN16  single    0.890  0.020  1.040
 AZR  N16  HN1A  single    0.890  0.020  1.040
 AZR  C18  H18   single    0.970  0.020  1.090
 AZR  C19  H19   single    0.970  0.020  1.090
 AZR  C20  H20   single    0.930  0.020  1.080
 AZR  C25  H25   single    0.930  0.020  1.080
 AZR  C27  H27   single    0.970  0.020  1.090
 AZR  C27  H27A  single    0.970  0.020  1.090
 AZR  C27  H27B  single    0.970  0.020  1.090
 AZR  C28  H28   single    0.970  0.020  1.090
 AZR  C28  H28A  single    0.970  0.020  1.090
 AZR  C28  H28B  single    0.970  0.020  1.090

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
 AZR  H7B   C7   H7A   108.35  3.000
 AZR  H7B   C7   H7    108.11  3.000
 AZR  H7A   C7   H7    108.14  3.000
 AZR  H7B   C7   C18   110.93  3.000
 AZR  H7A   C7   C18   109.47  3.000
 AZR  H7    C7   C18   111.73  3.000
 AZR  C26   S8   C25    89.16  3.000
 AZR  C23   O11  N14   112.37  3.000
 AZR  HN12  N12  C18   112.24  3.000
 AZR  HN12  N12  S17   110.35  3.000
 AZR  C18   N12  S17   116.80  3.000
 AZR  HN13  N13  C21   118.19  3.000
 AZR  HN13  N13  C19   117.35  3.000
 AZR  C21   N13  C19   124.19  3.000
 AZR  C22   N14  O11   112.07  3.000
 AZR  C26   N15  C24   111.06  3.000
 AZR  HN1A  N16  HN16  114.33  3.000
 AZR  HN1A  N16  C26   116.00  3.000
 AZR  HN16  N16  C26   119.00  3.000
 AZR  O34   S17  O33   114.79  3.000
 AZR  O34   S17  O32   113.24  3.000
 AZR  O33   S17  O32   112.49  3.000
 AZR  O34   S17  N12   103.07  3.000
 AZR  O32   S17  N12   108.56  3.000
 AZR  O33   S17  N12   103.56  3.000
 AZR  H18   C18  C19   107.38  3.000
 AZR  H18   C18  N12   109.87  3.000
 AZR  C19   C18  N12   108.75  3.000
 AZR  H18   C18  C7    107.94  3.000
 AZR  C19   C18  C7    111.61  3.000
 AZR  N12   C18  C7    111.21  3.000
 AZR  H19   C19  C20   106.92  3.000
 AZR  H19   C19  C18   107.77  3.000
 AZR  C20   C19  C18   110.80  3.000
 AZR  H19   C19  N13   108.89  3.000
 AZR  C20   C19  N13   110.50  3.000
 AZR  C18   C19  N13   111.77  3.000
 AZR  H20   C20  C19   114.54  3.000
 AZR  H20   C20  O9    121.80  3.000
 AZR  C19   C20  O9    123.65  3.000
 AZR  C22   C21  N13   113.44  3.000
 AZR  C22   C21  O10   121.09  3.000
 AZR  N13   C21  O10   125.46  3.000
 AZR  C24   C22  C21   117.31  3.000
 AZR  C24   C22  N14   119.92  3.000
 AZR  C21   C22  N14   122.74  3.000
 AZR  C29   C23  C28   108.29  3.000
 AZR  C28   C23  C27   111.37  3.000
 AZR  C29   C23  C27   111.47  3.000
 AZR  C27   C23  O11   109.07  3.000
 AZR  C28   C23  O11   111.08  3.000
 AZR  C29   C23  O11   105.41  3.000
 AZR  C25   C24  C22   125.99  3.000
 AZR  C25   C24  N15   116.16  3.000
 AZR  C22   C24  N15   117.85  3.000
 AZR  H25   C25  C24   128.93  3.000
 AZR  H25   C25  S8    121.64  3.000
 AZR  C24   C25  S8    109.42  3.000
 AZR  N16   C26  N15   124.53  3.000
 AZR  N16   C26  S8    121.21  3.000
 AZR  N15   C26  S8    114.20  3.000
 AZR  H27B  C27  H27A  108.14  3.000
 AZR  H27B  C27  H27   108.21  3.000
 AZR  H27A  C27  H27   107.77  3.000
 AZR  H27B  C27  C23   110.97  3.000
 AZR  H27A  C27  C23   110.38  3.000
 AZR  H27   C27  C23   111.25  3.000
 AZR  H28B  C28  H28A  107.99  3.000
 AZR  H28B  C28  H28   108.32  3.000
 AZR  H28A  C28  H28   107.83  3.000
 AZR  H28B  C28  C23   112.00  3.000
 AZR  H28A  C28  C23   109.39  3.000
 AZR  H28   C28  C23   111.18  3.000
 AZR  O31   C29  O30   127.29  3.000
 AZR  O30   C29  C23   117.72  3.000
 AZR  O31   C29  C23   114.95  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
 AZR  CONST_01  C24   N15  C26  S8     0.00   0.0  0
 AZR  CONST_02  N15   C24  C25  S8     0.00   0.0  0
 AZR  CONST_03  C25   S8   C26  N15    0.00   0.0  0
 AZR  CONST_04  C26   S8   C25  C24    0.00   0.0  0
 AZR  CONST_05  C26   N15  C24  C25    0.00   0.0  0
 AZR  CONST_06  C22   C24  C25  S8   180.00   0.0  0
 AZR  CONST_07  C25   S8   C26  N16  180.00   0.0  0
 AZR  CONST_08  C24   N15  C26  N16  180.00   0.0  0
 AZR  CONST_09  C26   N15  C24  C22  180.00   0.0  0
 AZR  CONST_10  H25   C25  C24  N15  180.00   0.0  0
 AZR  CONST_13  C19   N13  C21  O10    0.00   0.0  0
 AZR  CONST_14  C22   C21  N13  C19  180.00   0.0  0
 AZR  CONST_15  HN13  N13  C21  O10  180.00   0.0  0
 AZR  Var_01    N15   C24  C22  N14  165.96  30.0  2
 AZR  Var_02    C24   C22  N14  O11  175.13   0.0  2
 AZR  Var_03    O31   C29  C23  O11  163.69  30.0  3
 AZR  Var_04    C29   C23  O11  N14  173.84  30.0  3
 AZR  Var_05    O33   S17  N12  C18   61.89  30.0  3
 AZR  Var_06    H28   C28  C23  O11   55.53  30.0  3
 AZR  Var_07    H27   C27  C23  O11   65.01  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
 AZR  chir_01  C18  C7   N12  C19  positiv
 AZR  chir_02  C19  N13  C18  C20  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
 AZR  plan-1  S8    0.020
 AZR  plan-1  N15   0.020
 AZR  plan-1  N16   0.020
 AZR  plan-1  C22   0.020
 AZR  plan-1  C24   0.020
 AZR  plan-1  C25   0.020
 AZR  plan-1  C26   0.020
 AZR  plan-1  H25   0.020
 AZR  plan-2  O10   0.020
 AZR  plan-2  N13   0.020
 AZR  plan-2  C19   0.020
 AZR  plan-2  C21   0.020
 AZR  plan-2  C22   0.020
 AZR  plan-2  HN13  0.020
 AZR  plan-3  N16   0.020
 AZR  plan-3  C26   0.020
 AZR  plan-3  HN16  0.020
 AZR  plan-3  HN1A  0.020
 AZR  plan-4  C23   0.020
 AZR  plan-4  C29   0.020
 AZR  plan-4  O30   0.020
 AZR  plan-4  O31   0.020
 AZR  plan-5  O9    0.020
 AZR  plan-5  C19   0.020
 AZR  plan-5  C20   0.020
 AZR  plan-5  H20   0.020
 AZR  plan-6  O11   0.020
 AZR  plan-6  N14   0.020
 AZR  plan-6  C21   0.020
 AZR  plan-6  C22   0.020
 AZR  plan-6  C24   0.020

