# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 16:35:26 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  50  31  .  2021-08-07  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

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   0.005  -3.7515  -2.5735  -1.0626
 CAZ  C2    C  CH2   0  -0.608  -5.2925  -1.6427  -0.8236
 CAZ  C3    C  C     0   0.132  -5.2469  -0.9921   0.5212
 CAZ  C3'   C  C2    0  -0.489  -6.1783  -1.2275   1.4456
 CAZ  C4    C  C     0   0.144  -4.0608  -0.1500   0.7708
 CAZ  C4'   C  C     0   0.504  -4.1646   0.9694   1.7840
 CAZ  O4A   O  OH1   0  -0.560  -2.9891   1.3227   2.2658
 CAZ  O4B   O  O     0  -0.391  -5.2060   1.4962   2.0758
 CAZ  N5    N  N     0  -0.322  -2.9571  -0.2093   0.1524
 CAZ  C6    C  CH1   0  -0.271  -2.6646  -1.1174  -0.9070
 CAZ  C7    C  CH1   0  -0.113  -1.2230  -1.6310  -0.7635
 CAZ  C8    C  C1    0   0.167  -0.8552  -2.3827  -2.0458
 CAZ  O9    O  O     0  -0.329  -0.7989  -1.8351  -3.1149
 CAZ  N10   N  NH1   0  -0.703  -0.3409  -0.5130  -0.5598
 CAZ  C11   C  C     0   0.546   0.9801  -0.6954  -0.6709
 CAZ  O12   O  O     0  -0.418   1.4578  -1.7641  -1.0219
 CAZ  C13   C  C     0   0.043   1.8343   0.5106  -0.3622
 CAZ  N16   N  N     0  -0.073   3.0624   0.4751  -0.0165
 CAZ  O17   O  O2    0  -0.350   3.6309  -0.7291   0.0853
 CAZ  C18   C  CT    0   0.131   4.9898  -0.6077   0.5275
 CAZ  C14   C  CR5   0   0.384   1.2851   1.8739  -0.4850
 CAZ  C15   C  CR15  0  -0.515   1.9664   2.9312  -0.9884
 CAZ  S16   S  S2    0   0.177   0.9799   4.3459  -0.9076
 CAZ  C17   C  CR5   0   0.293  -0.2954   3.3878  -0.2072
 CAZ  N18   N  NH2   0  -0.810  -1.4625   3.9349   0.1874
 CAZ  N19   N  N     0  -0.477   0.0119   2.1370  -0.0512
 CAZ  C19   C  CH3   0  -0.652   5.8361   0.0957  -0.5301
 CAZ  C20   C  CH3   0  -0.662   5.0709   0.1004   1.8776
 CAZ  C21   C  C     0   0.513   5.4276  -2.0608   0.6785
 CAZ  O2A   O  OH1   0  -0.587   6.6990  -2.1350   1.0420
 CAZ  O2B   O  O     0  -0.364   4.7226  -3.0168   0.5002
 CAZ  HC21  H  HCH2  0   0.284  -5.3985  -0.9117  -1.6277
 CAZ  HC22  H  HCH2  0   0.288  -6.1152  -2.3517  -0.8971
 CAZ  HC31  H  H     0   0.242  -7.0056  -1.8906   1.2284
 CAZ  HC32  H  H     0   0.250  -6.1551  -0.7969   2.4353
 CAZ  H4AO  H  HOH1  0   0.460  -3.0997   2.0560   2.8906
 CAZ  HC6   H  HCH1  0   0.304  -2.7211  -0.5343  -1.8340
 CAZ  HC7   H  HCH1  0   0.268  -1.1694  -2.3263   0.0814
 CAZ  HC8   H  H     0   0.187  -0.7074  -3.4677  -1.9330
 CAZ  H10N  H  HNH1  0   0.440  -0.7096   0.3639  -0.1907
 CAZ  H15C  H  HCR5  0   0.271   2.9593   2.9605  -1.4065
 CAZ  H181  H  HNH2  0   0.372  -1.7671   4.7964  -0.2339
 CAZ  H182  H  HNH2  0   0.386  -2.2018   3.2805   0.3879
 CAZ  H191  H  HCH3  0   0.233   6.8699   0.1837  -0.2024
 CAZ  H192  H  HCH3  0   0.246   5.8214  -0.4426  -1.4787
 CAZ  H193  H  HCH3  0   0.242   5.4541   1.1023  -0.6977
 CAZ  H201  H  HCH3  0   0.253   4.7234   1.1276   1.7791
 CAZ  H202  H  HCH3  0   0.244   4.4621  -0.4022   2.6303
 CAZ  H203  H  HCH3  0   0.234   6.0994   0.1286   2.2325
 CAZ  H2AO  H  HOH1  0   0.454   6.9621  -3.0622   1.1436

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    1.824  0.020  1.824
 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    1.476  0.020  1.476
 CAZ  C3'  HC31  single    0.930  0.020  1.080
 CAZ  C3'  HC32  single    0.930  0.020  1.080
 CAZ  C4   C4'   single    1.513  0.020  1.513
 CAZ  C4   N5    double    1.267  0.020  1.267
 CAZ  C4'  O4A   single    1.319  0.020  1.319
 CAZ  C4'  O4B   double    1.203  0.020  1.203
 CAZ  O4A  H4AO  single    0.850  0.020  0.980
 CAZ  N5   C6    single    1.426  0.020  1.426
 CAZ  C6   C7    single    1.537  0.020  1.537
 CAZ  C6   HC6   single    0.970  0.020  1.090
 CAZ  C7   C8    single    1.531  0.020  1.531
 CAZ  C7   N10   single    1.439  0.020  1.439
 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    1.338  0.020  1.338
 CAZ  N10  H10N  single    0.860  0.020  1.020
 CAZ  C11  O12   double    1.222  0.020  1.222
 CAZ  C11  C13   single    1.510  0.020  1.510
 CAZ  C13  N16   double    1.276  0.020  1.276
 CAZ  C13  C14   single    1.475  0.020  1.475
 CAZ  N16  O17   single    1.336  0.020  1.336
 CAZ  O17  C18   single    1.434  0.020  1.434
 CAZ  C18  C19   single    1.526  0.020  1.526
 CAZ  C18  C20   single    1.527  0.020  1.527
 CAZ  C18  C21   single    1.525  0.020  1.525
 CAZ  C14  C15   aromatic  1.355  0.020  1.355
 CAZ  C14  N19   aromatic  1.371  0.020  1.371
 CAZ  C15  S16   aromatic  1.727  0.020  1.727
 CAZ  C15  H15C  single    0.930  0.020  1.080
 CAZ  S16  C17   aromatic  1.742  0.020  1.742
 CAZ  C17  N18   single    1.348  0.020  1.348
 CAZ  C17  N19   aromatic  1.297  0.020  1.297
 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   single    1.324  0.020  1.324
 CAZ  C21  O2B   double    1.201  0.020  1.201
 CAZ  O2A  H2AO  single    0.850  0.020  0.980

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     94.89  3.000
 CAZ  HC22  C2   HC21  108.24  3.000
 CAZ  HC22  C2   C3    111.56  3.000
 CAZ  HC21  C2   C3    111.97  3.000
 CAZ  HC22  C2   S1    107.37  3.000
 CAZ  HC21  C2   S1    109.18  3.000
 CAZ  C3    C2   S1    108.40  3.000
 CAZ  C4    C3   C3'   123.02  3.000
 CAZ  C4    C3   C2    115.16  3.000
 CAZ  C3'   C3   C2    121.71  3.000
 CAZ  HC32  C3'  HC31  116.41  3.000
 CAZ  HC32  C3'  C3    123.38  3.000
 CAZ  HC31  C3'  C3    120.20  3.000
 CAZ  N5    C4   C4'   114.92  3.000
 CAZ  N5    C4   C3    126.23  3.000
 CAZ  C4'   C4   C3    118.69  3.000
 CAZ  O4B   C4'  O4A   124.46  3.000
 CAZ  O4B   C4'  C4    123.07  3.000
 CAZ  O4A   C4'  C4    112.44  3.000
 CAZ  H4AO  O4A  C4'   109.65  3.000
 CAZ  C6    N5   C4    124.85  3.000
 CAZ  HC6   C6   C7    107.75  3.000
 CAZ  HC6   C6   N5    106.20  3.000
 CAZ  C7    C6   N5    109.63  3.000
 CAZ  HC6   C6   S1    108.77  3.000
 CAZ  C7    C6   S1    107.47  3.000
 CAZ  N5    C6   S1    116.73  3.000
 CAZ  HC7   C7   N10   110.74  3.000
 CAZ  HC7   C7   C8    108.81  3.000
 CAZ  N10   C7   C8    110.66  3.000
 CAZ  HC7   C7   C6    109.26  3.000
 CAZ  N10   C7   C6    109.18  3.000
 CAZ  C8    C7   C6    108.13  3.000
 CAZ  HC8   C8   O9    122.25  3.000
 CAZ  HC8   C8   C7    115.49  3.000
 CAZ  O9    C8   C7    122.15  3.000
 CAZ  H10N  N10  C11   120.26  3.000
 CAZ  H10N  N10  C7    119.84  3.000
 CAZ  C11   N10  C7    119.18  3.000
 CAZ  C13   C11  O12   122.42  3.000
 CAZ  C13   C11  N10   115.64  3.000
 CAZ  O12   C11  N10   121.93  3.000
 CAZ  C14   C13  N16   113.99  3.000
 CAZ  C14   C13  C11   120.71  3.000
 CAZ  N16   C13  C11   125.28  3.000
 CAZ  O17   N16  C13   117.09  3.000
 CAZ  C18   O17  N16   110.52  3.000
 CAZ  C21   C18  C20   109.82  3.000
 CAZ  C21   C18  C19   110.40  3.000
 CAZ  C20   C18  C19   111.69  3.000
 CAZ  C21   C18  O17   102.82  3.000
 CAZ  C20   C18  O17   111.24  3.000
 CAZ  C19   C18  O17   110.53  3.000
 CAZ  N19   C14  C15   115.78  3.000
 CAZ  N19   C14  C13   119.80  3.000
 CAZ  C15   C14  C13   124.41  3.000
 CAZ  H15C  C15  S16   121.48  3.000
 CAZ  H15C  C15  C14   128.95  3.000
 CAZ  S16   C15  C14   109.56  3.000
 CAZ  C17   S16  C15    89.22  3.000
 CAZ  N19   C17  N18   124.13  3.000
 CAZ  N19   C17  S16   113.91  3.000
 CAZ  N18   C17  S16   121.89  3.000
 CAZ  H182  N18  H181  114.66  3.000
 CAZ  H182  N18  C17   115.47  3.000
 CAZ  H181  N18  C17   119.15  3.000
 CAZ  C17   N19  C14   111.53  3.000
 CAZ  H193  C19  H192  108.51  3.000
 CAZ  H193  C19  H191  107.75  3.000
 CAZ  H192  C19  H191  108.34  3.000
 CAZ  H193  C19  C18   109.75  3.000
 CAZ  H192  C19  C18   111.57  3.000
 CAZ  H191  C19  C18   110.82  3.000
 CAZ  H203  C20  H202  108.33  3.000
 CAZ  H203  C20  H201  107.86  3.000
 CAZ  H202  C20  H201  108.60  3.000
 CAZ  H203  C20  C18   110.52  3.000
 CAZ  H202  C20  C18   111.52  3.000
 CAZ  H201  C20  C18   109.91  3.000
 CAZ  O2B   C21  O2A   124.03  3.000
 CAZ  O2B   C21  C18   125.11  3.000
 CAZ  O2A   C21  C18   110.86  3.000
 CAZ  H2AO  O2A  C21   110.06  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  H4AO  O4A  C4'  C4    180.00   0.0  0
 CAZ  CONST_14  O12   C11  N10  C7      0.00   0.0  0
 CAZ  CONST_15  C13   C11  N10  C7    180.00   0.0  0
 CAZ  CONST_16  H10N  N10  C11  O12   180.00   0.0  0
 CAZ  CONST_17  H2AO  O2A  C21  C18   180.00   0.0  0
 CAZ  Var_01    C4    C3   C2   S1     54.28  30.0  1
 CAZ  Var_02    N5    C4   C3   C2    -20.40  30.0  1
 CAZ  Var_03    O4A   C4'  C4   C3    157.27  30.0  2
 CAZ  Var_04    C15   C14  C13  C11  -140.00  30.0  2
 CAZ  Var_05    HC31  C3'  C3   C2     -1.09  30.0  2
 CAZ  Var_06    C14   C13  N16  O17  -178.60   0.0  2
 CAZ  Var_07    C19   C18  O17  N16   -66.10  30.0  3
 CAZ  Var_08    O2A   C21  C18  O17   177.75  30.0  3
 CAZ  Var_09    H191  C19  C18  O17  -179.58  30.0  3
 CAZ  Var_10    H201  C20  C18  O17   -64.75  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-5  H4AO  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-6  H2AO  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

