# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 20 10:30:02 2020
#   Inital geometry file: a 134 line input string
#   Ligand name: (2R)-2-[(1R)-1-({(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1-carboxy-1-methylethoxy)imino]acetyl}amino)-2-oxoethyl]-5-methylidene-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(O\N=C(/C(=O)N[C@H](C=O)[C@H]1SCC(=C)C(=N1)C(O)=O)c2csc(N)n2)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
 CAZ  CAZ  '(2R)-2-[(1R)-1-({(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1-carboxy-1-methylethoxy)imino]acetyl}amino)-2-oxoethyl]-5-methylidene-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid'  ligand  48  31  .  2021-08-07  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_CAZ
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
 CAZ  S1    S  S2     0  -0.011  -3.5230  -2.8387   0.0109
 CAZ  C2    C  CH2    0  -0.634  -4.7986  -2.1696  -1.0942
 CAZ  C3    C  C      0   0.115  -5.0747  -0.7509  -0.7136
 CAZ  C3'   C  C2     0  -0.551  -6.3153  -0.2999  -0.5278
 CAZ  C4    C  C      0   0.152  -3.9039   0.1353  -0.5489
 CAZ  C4'   C  C      0   0.398  -4.1217   1.6451  -0.5233
 CAZ  O4A   O  OC    -1  -0.594  -4.0163   2.1860   0.5970
 CAZ  O4B   O  O      0  -0.567  -4.3672   2.1699  -1.6153
 CAZ  N5    N  N      0  -0.381  -2.6938  -0.2440  -0.4744
 CAZ  C6    C  CH1    0  -0.252  -2.2641  -1.6049  -0.4616
 CAZ  C7    C  CH1    0  -0.155  -1.0937  -1.7260   0.5320
 CAZ  C8    C  C1     0   0.157  -0.4565  -3.1014   0.3953
 CAZ  O9    O  O      0  -0.357   0.2342  -3.4097  -0.5384
 CAZ  N10   N  NH1    0  -0.633  -0.1449  -0.6853   0.2325
 CAZ  C11   C  C      0   0.516   0.9636  -0.5787   0.9799
 CAZ  O12   O  O      0  -0.467   1.3085  -1.4242   1.7872
 CAZ  C13   C  C      0   0.021   1.7740   0.6753   0.7502
 CAZ  N16   N  N      0  -0.072   2.9605   0.6647   0.2896
 CAZ  O17   O  O2     0  -0.391   3.4170  -0.5576  -0.0257
 CAZ  C18   C  CT     0   0.113   4.7644  -0.5070  -0.5357
 CAZ  C14   C  CR5    0   0.341   1.1921   1.9705   1.1194
 CAZ  C15   C  CR15   0  -0.552   1.8979   3.0887   1.4245
 CAZ  S16   S  S2     0   0.161   0.8037   4.3832   1.7540
 CAZ  C17   C  CR5    0   0.268  -0.5368   3.2980   1.4529
 CAZ  N18   N  NH2    0  -0.860  -1.8075   3.7077   1.5802
 CAZ  N19   N  N      0  -0.470  -0.1721   2.0888   1.1445
 CAZ  C19   C  CH3    0  -0.674   4.8342   0.3893  -1.7681
 CAZ  C20   C  CH3    0  -0.665   5.7077  -0.0150   0.5543
 CAZ  C21   C  C      0   0.395   5.1162  -1.9620  -0.9494
 CAZ  O2A   O  OC    -1  -0.615   6.3076  -2.1311  -1.2763
 CAZ  O2B   O  O      0  -0.580   4.2087  -2.8066  -0.9430
 CAZ  HC21  H  HCH2   0   0.297  -4.4478  -2.2475  -2.1257
 CAZ  HC22  H  HCH2   0   0.304  -5.6844  -2.7946  -0.9934
 CAZ  HC31  H  H      0   0.264  -7.1700  -0.9551  -0.6375
 CAZ  HC32  H  H      0   0.261  -6.5291   0.7258  -0.2579
 CAZ  HC6   H  HCH1   0   0.302  -1.8917  -1.8568  -1.4616
 CAZ  HC7   H  HCH1   0   0.285  -1.4856  -1.6206   1.5508
 CAZ  HC8   H  H      0   0.216  -0.7062  -3.8153   1.1966
 CAZ  H10N  H  HNH1   0   0.421  -0.5505   0.1626  -0.1495
 CAZ  H15C  H  HCR5   0   0.296   2.9655   3.2225   1.4799
 CAZ  H181  H  HNH2   0   0.399  -2.0042   4.6932   1.6109
 CAZ  H182  H  HNH2   0   0.428  -2.5528   3.1121   1.2101
 CAZ  H191  H  HCH3   0   0.231   5.8419   0.3655  -2.1797
 CAZ  H192  H  HCH3   0   0.228   4.1470   0.0503  -2.5463
 CAZ  H193  H  HCH3   0   0.232   4.5927   1.4248  -1.5261
 CAZ  H201  H  HCH3   0   0.226   5.4490   0.9953   0.8758
 CAZ  H202  H  HCH3   0   0.226   5.6822  -0.6684   1.4290
 CAZ  H203  H  HCH3   0   0.229   6.7297   0.0012   0.1819

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
 CAZ  S1   C2    single    1.816  0.020  1.816
 CAZ  S1   C6    single    1.825  0.020  1.825
 CAZ  C2   C3    single    1.495  0.020  1.495
 CAZ  C2   HC21  single    0.970  0.020  1.090
 CAZ  C2   HC22  single    0.970  0.020  1.090
 CAZ  C3   C3'   double    1.333  0.020  1.333
 CAZ  C3   C4    single    1.478  0.020  1.478
 CAZ  C3'  HC31  single    0.930  0.020  1.080
 CAZ  C3'  HC32  single    0.930  0.020  1.080
 CAZ  C4   C4'   single    1.526  0.020  1.526
 CAZ  C4   N5    double    1.270  0.020  1.270
 CAZ  C4'  O4A   deloc     1.248  0.020  1.248
 CAZ  C4'  O4B   deloc     1.236  0.020  1.236
 CAZ  N5   C6    single    1.427  0.020  1.427
 CAZ  C6   C7    single    1.540  0.020  1.540
 CAZ  C6   HC6   single    0.970  0.020  1.090
 CAZ  C7   C8    single    1.522  0.020  1.522
 CAZ  C7   N10   single    1.440  0.020  1.440
 CAZ  C7   HC7   single    0.970  0.020  1.090
 CAZ  C8   O9    double    1.202  0.020  1.202
 CAZ  C8   HC8   single    0.930  0.020  1.080
 CAZ  N10  C11   single    1.341  0.020  1.341
 CAZ  N10  H10N  single    0.890  0.020  1.040
 CAZ  C11  O12   double    1.219  0.020  1.219
 CAZ  C11  C13   single    1.511  0.020  1.511
 CAZ  C13  N16   double    1.273  0.020  1.273
 CAZ  C13  C14   single    1.467  0.020  1.467
 CAZ  N16  O17   single    1.342  0.020  1.342
 CAZ  O17  C18   single    1.442  0.020  1.442
 CAZ  C18  C19   single    1.525  0.020  1.525
 CAZ  C18  C20   single    1.523  0.020  1.523
 CAZ  C18  C21   single    1.553  0.020  1.553
 CAZ  C14  C15   aromatic  1.357  0.020  1.357
 CAZ  C14  N19   aromatic  1.370  0.020  1.370
 CAZ  C15  S16   aromatic  1.727  0.020  1.727
 CAZ  C15  H15C  single    0.930  0.020  1.080
 CAZ  S16  C17   aromatic  1.751  0.020  1.751
 CAZ  C17  N18   single    1.341  0.020  1.341
 CAZ  C17  N19   aromatic  1.300  0.020  1.300
 CAZ  N18  H181  single    0.890  0.020  1.040
 CAZ  N18  H182  single    0.890  0.020  1.040
 CAZ  C19  H191  single    0.970  0.020  1.090
 CAZ  C19  H192  single    0.970  0.020  1.090
 CAZ  C19  H193  single    0.970  0.020  1.090
 CAZ  C20  H201  single    0.970  0.020  1.090
 CAZ  C20  H202  single    0.970  0.020  1.090
 CAZ  C20  H203  single    0.970  0.020  1.090
 CAZ  C21  O2A   deloc     1.247  0.020  1.247
 CAZ  C21  O2B   deloc     1.240  0.020  1.240

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
 CAZ  C6    S1   C2     94.47  3.000
 CAZ  HC22  C2   HC21  107.92  3.000
 CAZ  HC22  C2   C3    111.79  3.000
 CAZ  HC21  C2   C3    111.56  3.000
 CAZ  HC22  C2   S1    107.68  3.000
 CAZ  HC21  C2   S1    108.84  3.000
 CAZ  C3    C2   S1    108.94  3.000
 CAZ  C4    C3   C3'   121.27  3.000
 CAZ  C4    C3   C2    116.83  3.000
 CAZ  C3'   C3   C2    121.90  3.000
 CAZ  HC32  C3'  HC31  116.30  3.000
 CAZ  HC32  C3'  C3    122.64  3.000
 CAZ  HC31  C3'  C3    121.06  3.000
 CAZ  N5    C4   C4'   115.50  3.000
 CAZ  N5    C4   C3    125.61  3.000
 CAZ  C4'   C4   C3    118.83  3.000
 CAZ  O4B   C4'  O4A   128.71  3.000
 CAZ  O4B   C4'  C4    115.70  3.000
 CAZ  O4A   C4'  C4    115.58  3.000
 CAZ  C6    N5   C4    124.89  3.000
 CAZ  HC6   C6   C7    108.19  3.000
 CAZ  HC6   C6   N5    108.25  3.000
 CAZ  C7    C6   N5    108.04  3.000
 CAZ  HC6   C6   S1    108.37  3.000
 CAZ  C7    C6   S1    107.70  3.000
 CAZ  N5    C6   S1    116.06  3.000
 CAZ  HC7   C7   N10   111.05  3.000
 CAZ  HC7   C7   C8    108.66  3.000
 CAZ  N10   C7   C8    111.01  3.000
 CAZ  HC7   C7   C6    108.68  3.000
 CAZ  N10   C7   C6    108.04  3.000
 CAZ  C8    C7   C6    109.35  3.000
 CAZ  HC8   C8   O9    121.95  3.000
 CAZ  HC8   C8   C7    115.17  3.000
 CAZ  O9    C8   C7    122.84  3.000
 CAZ  H10N  N10  C11   118.28  3.000
 CAZ  H10N  N10  C7    114.77  3.000
 CAZ  C11   N10  C7    119.09  3.000
 CAZ  C13   C11  O12   121.65  3.000
 CAZ  C13   C11  N10   115.13  3.000
 CAZ  O12   C11  N10   123.22  3.000
 CAZ  C14   C13  N16   117.92  3.000
 CAZ  C14   C13  C11   118.80  3.000
 CAZ  N16   C13  C11   123.24  3.000
 CAZ  O17   N16  C13   114.19  3.000
 CAZ  C18   O17  N16   111.66  3.000
 CAZ  C21   C18  C20   110.67  3.000
 CAZ  C21   C18  C19   108.96  3.000
 CAZ  C20   C18  C19   111.10  3.000
 CAZ  C21   C18  O17   105.85  3.000
 CAZ  C20   C18  O17   109.69  3.000
 CAZ  C19   C18  O17   110.44  3.000
 CAZ  N19   C14  C15   116.28  3.000
 CAZ  N19   C14  C13   118.42  3.000
 CAZ  C15   C14  C13   125.29  3.000
 CAZ  H15C  C15  S16   121.67  3.000
 CAZ  H15C  C15  C14   129.00  3.000
 CAZ  S16   C15  C14   109.34  3.000
 CAZ  C17   S16  C15    89.29  3.000
 CAZ  N19   C17  N18   124.92  3.000
 CAZ  N19   C17  S16   113.74  3.000
 CAZ  N18   C17  S16   121.31  3.000
 CAZ  H182  N18  H181  116.04  3.000
 CAZ  H182  N18  C17   118.55  3.000
 CAZ  H181  N18  C17   119.19  3.000
 CAZ  C17   N19  C14   111.35  3.000
 CAZ  H193  C19  H192  108.27  3.000
 CAZ  H193  C19  H191  108.04  3.000
 CAZ  H192  C19  H191  107.83  3.000
 CAZ  H193  C19  C18   111.62  3.000
 CAZ  H192  C19  C18   111.38  3.000
 CAZ  H191  C19  C18   109.57  3.000
 CAZ  H203  C20  H202  107.76  3.000
 CAZ  H203  C20  H201  108.04  3.000
 CAZ  H202  C20  H201  108.20  3.000
 CAZ  H203  C20  C18   109.98  3.000
 CAZ  H202  C20  C18   111.44  3.000
 CAZ  H201  C20  C18   111.29  3.000
 CAZ  O2B   C21  O2A   127.47  3.000
 CAZ  O2B   C21  C18   118.11  3.000
 CAZ  O2A   C21  C18   114.41  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
 CAZ  CONST_01  C17   S16  C15  C14     0.00   0.0  0
 CAZ  CONST_02  S16   C17  N19  C14     0.00   0.0  0
 CAZ  CONST_03  C17   N19  C14  C15     0.00   0.0  0
 CAZ  CONST_04  N19   C17  S16  C15     0.00   0.0  0
 CAZ  CONST_05  N19   C14  C15  S16     0.00   0.0  0
 CAZ  CONST_06  S16   C15  C14  C13   180.00   0.0  0
 CAZ  CONST_07  C17   N19  C14  C13   180.00   0.0  0
 CAZ  CONST_08  N18   C17  N19  C14   180.00   0.0  0
 CAZ  CONST_09  N18   C17  S16  C15   180.00   0.0  0
 CAZ  CONST_10  H15C  C15  S16  C17   180.00   0.0  0
 CAZ  CONST_12  H182  N18  C17  S16   180.00   0.0  0
 CAZ  CONST_13  O12   C11  N10  C7      0.00   0.0  0
 CAZ  CONST_14  C13   C11  N10  C7    180.00   0.0  0
 CAZ  Var_01    C4    C3   C2   S1     49.33  30.0  1
 CAZ  Var_02    N5    C4   C3   C2    -12.87  30.0  1
 CAZ  Var_03    O4A   C4'  C4   C3    106.06  30.0  2
 CAZ  Var_04    C15   C14  C13  C11   155.43  30.0  2
 CAZ  Var_05    HC31  C3'  C3   C2      0.65  30.0  2
 CAZ  Var_06    C14   C13  N16  O17  -179.88   0.0  2
 CAZ  Var_07    C19   C18  O17  N16   -58.23  30.0  3
 CAZ  Var_08    O2A   C21  C18  O17  -172.33  30.0  3
 CAZ  Var_09    H191  C19  C18  O17  -176.30  30.0  3
 CAZ  Var_10    H201  C20  C18  O17   -61.72  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
 CAZ  chir_01  C6  S1   N5  C7  negativ
 CAZ  chir_02  C7  N10  C6  C8  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
 CAZ  plan-1  C13   0.020
 CAZ  plan-1  C14   0.020
 CAZ  plan-1  C15   0.020
 CAZ  plan-1  S16   0.020
 CAZ  plan-1  C17   0.020
 CAZ  plan-1  N18   0.020
 CAZ  plan-1  N19   0.020
 CAZ  plan-1  H15C  0.020
 CAZ  plan-2  C11   0.020
 CAZ  plan-2  C13   0.020
 CAZ  plan-2  N16   0.020
 CAZ  plan-2  O17   0.020
 CAZ  plan-2  C14   0.020
 CAZ  plan-3  C7    0.020
 CAZ  plan-3  N10   0.020
 CAZ  plan-3  C11   0.020
 CAZ  plan-3  O12   0.020
 CAZ  plan-3  C13   0.020
 CAZ  plan-3  H10N  0.020
 CAZ  plan-4  C17   0.020
 CAZ  plan-4  N18   0.020
 CAZ  plan-4  H181  0.020
 CAZ  plan-4  H182  0.020
 CAZ  plan-5  C4    0.020
 CAZ  plan-5  C4'   0.020
 CAZ  plan-5  O4A   0.020
 CAZ  plan-5  O4B   0.020
 CAZ  plan-6  C18   0.020
 CAZ  plan-6  C21   0.020
 CAZ  plan-6  O2A   0.020
 CAZ  plan-6  O2B   0.020
 CAZ  plan-7  C7    0.020
 CAZ  plan-7  C8    0.020
 CAZ  plan-7  O9    0.020
 CAZ  plan-7  HC8   0.020

