# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 20 18:00:32 2020
#   Inital geometry file: a 115 line input string
#   Ligand name: (2R)-2-[(R)-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}(carboxy)methyl]-5-methylidene-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CO\N=C(/C(=O)N[C@@H]([C@H]1SCC(=C)C(=N1)C(O)=O)C(O)=O)c2csc(N)n2
#
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
 CE4  CE4  '(2R)-2-[(R)-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}(carboxy)methyl]-5-methylidene-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid'  ligand  40  27  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_CE4
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
 CE4  C01  C  C2     0  -0.562   5.2696  -1.4499  -0.4477
 CE4  C02  C  C      0   0.116   4.2244  -0.6280  -0.5576
 CE4  C03  C  CH2    0  -0.638   4.4023   0.8089  -0.9358
 CE4  C05  C  CH1    0  -0.263   1.8567   1.1273  -0.2140
 CE4  C06  C  CH1    0  -0.137   0.8195   1.5818   0.8221
 CE4  C10  C  C      0   0.026  -2.7793   0.4824   0.6151
 CE4  C13  C  CH3    0  -0.391  -5.1305   2.8718  -0.1228
 CE4  C14  C  C      0   0.344  -2.7442  -0.9868   0.5670
 CE4  C15  C  C1     0  -0.547  -3.7778  -1.7883   0.9230
 CE4  C17  C  C      0   0.290  -1.7532  -2.9081   0.1270
 CE4  C20  C  C      0   0.406   0.7603   3.1319   0.8148
 CE4  C24  C  C      0   0.123   2.8226  -1.0703  -0.3871
 CE4  C25  C  C      0   0.423   2.4830  -2.5576  -0.3165
 CE4  N07  N  NH1    0  -0.658  -0.4370   0.9733   0.4523
 CE4  N11  N  N      0  -0.094  -3.8826   1.0246   0.2808
 CE4  N18  N  NH2    0  -0.869  -0.8212  -3.7853  -0.2465
 CE4  N19  N  N      0  -0.481  -1.6102  -1.6135   0.1248
 CE4  N23  N  N      0  -0.364   1.8188  -0.2968  -0.3034
 CE4  O09  O  O      0  -0.480  -1.6658   2.0497   2.0215
 CE4  O12  O  O2     0  -0.381  -3.8990   2.3726   0.3693
 CE4  O21  O  O      0  -0.594   0.1432   3.6553  -0.1257
 CE4  O22  O  OC    -1  -0.601   1.4002   3.6972   1.7209
 CE4  O26  O  O      0  -0.601   1.7038  -2.9869  -1.1936
 CE4  O27  O  OC    -1  -0.572   2.9845  -3.1791   0.6300
 CE4  S04  S  S2     0  -0.016   3.4750   1.8591   0.2163
 CE4  S16  S  S2     0   0.152  -3.3258  -3.4404   0.6915
 CE4  H1   H  H      0   0.256   5.1663  -2.4883  -0.1710
 CE4  H2   H  H      0   0.251   6.2748  -1.0878  -0.6240
 CE4  H5   H  HCH2   0   0.293   5.4490   1.1069  -0.8910
 CE4  H6   H  HCH2   0   0.286   4.0466   0.9978  -1.9519
 CE4  H7   H  HCH1   0   0.285   1.5516   1.5287  -1.1881
 CE4  H8   H  HCH1   0   0.238   1.1410   1.2292   1.8089
 CE4  H9   H  HCH3   0   0.224  -5.9792   2.4702   0.4342
 CE4  H10  H  HCH3   0   0.241  -5.0944   3.9504   0.0130
 CE4  H11  H  HCH3   0   0.223  -5.2608   2.6509  -1.1843
 CE4  H12  H  H      0   0.299  -4.7428  -1.5141   1.3157
 CE4  H14  H  HNH1   0   0.426  -0.3919   0.0978  -0.0651
 CE4  H15  H  HNH2   0   0.442   0.0867  -3.4653  -0.6036
 CE4  H16  H  HNH2   0   0.402  -1.0244  -4.7681  -0.2811
 CE4  C08  C  C      0   0.504  -1.5679   1.2529   1.1027

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
 CE4  N18  C17  single    1.333  0.020  1.333
 CE4  C17  N19  aromatic  1.303  0.020  1.303
 CE4  C17  S16  aromatic  1.754  0.020  1.754
 CE4  N19  C14  aromatic  1.369  0.020  1.369
 CE4  C13  O12  single    1.417  0.020  1.417
 CE4  N11  O12  single    1.351  0.020  1.351
 CE4  N11  C10  double    1.274  0.020  1.274
 CE4  C14  C10  single    1.470  0.020  1.470
 CE4  C14  C15  aromatic  1.355  0.020  1.355
 CE4  S16  C15  aromatic  1.728  0.020  1.728
 CE4  C10  C08  single    1.516  0.020  1.516
 CE4  O09  C08  double    1.220  0.020  1.220
 CE4  C08  N07  single    1.334  0.020  1.334
 CE4  N07  C06  single    1.444  0.020  1.444
 CE4  S04  C03  single    1.814  0.020  1.814
 CE4  S04  C05  single    1.827  0.020  1.827
 CE4  C03  C02  single    1.496  0.020  1.496
 CE4  C06  C05  single    1.535  0.020  1.535
 CE4  C06  C20  single    1.551  0.020  1.551
 CE4  C02  C01  double    1.334  0.020  1.334
 CE4  C02  C24  single    1.480  0.020  1.480
 CE4  C05  N23  single    1.427  0.020  1.427
 CE4  O21  C20  deloc     1.241  0.020  1.241
 CE4  C20  O22  deloc     1.245  0.020  1.245
 CE4  N23  C24  double    1.270  0.020  1.270
 CE4  C24  C25  single    1.527  0.020  1.527
 CE4  O26  C25  deloc     1.249  0.020  1.249
 CE4  C25  O27  deloc     1.238  0.020  1.238
 CE4  C01  H1   single    0.930  0.020  1.080
 CE4  C01  H2   single    0.930  0.020  1.080
 CE4  C03  H5   single    0.970  0.020  1.090
 CE4  C03  H6   single    0.970  0.020  1.090
 CE4  C05  H7   single    0.970  0.020  1.090
 CE4  C06  H8   single    0.970  0.020  1.090
 CE4  C13  H9   single    0.970  0.020  1.090
 CE4  C13  H10  single    0.970  0.020  1.090
 CE4  C13  H11  single    0.970  0.020  1.090
 CE4  C15  H12  single    0.930  0.020  1.080
 CE4  N07  H14  single    0.890  0.020  1.040
 CE4  N18  H15  single    0.860  0.020  1.020
 CE4  N18  H16  single    0.860  0.020  1.020

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
 CE4  H2   C01  H1   116.88  3.000
 CE4  H2   C01  C02  120.52  3.000
 CE4  H1   C01  C02  122.60  3.000
 CE4  C24  C02  C03  115.39  3.000
 CE4  C24  C02  C01  123.26  3.000
 CE4  C03  C02  C01  121.28  3.000
 CE4  H6   C03  H5   107.68  3.000
 CE4  H6   C03  S04  108.91  3.000
 CE4  H5   C03  S04  107.86  3.000
 CE4  H6   C03  C02  111.24  3.000
 CE4  H5   C03  C02  111.50  3.000
 CE4  S04  C03  C02  109.55  3.000
 CE4  H7   C05  S04  107.99  3.000
 CE4  H7   C05  N23  107.58  3.000
 CE4  S04  C05  N23  115.97  3.000
 CE4  H7   C05  C06  107.65  3.000
 CE4  N23  C05  C06  108.65  3.000
 CE4  S04  C05  C06  108.71  3.000
 CE4  H8   C06  N07  110.50  3.000
 CE4  H8   C06  C20  109.69  3.000
 CE4  N07  C06  C20  112.75  3.000
 CE4  H8   C06  C05  108.31  3.000
 CE4  C20  C06  C05  108.57  3.000
 CE4  N07  C06  C05  106.87  3.000
 CE4  N11  C10  C14  115.94  3.000
 CE4  C14  C10  C08  119.95  3.000
 CE4  N11  C10  C08  124.06  3.000
 CE4  H11  C13  H10  109.02  3.000
 CE4  H11  C13  H9   109.19  3.000
 CE4  H10  C13  H9   109.08  3.000
 CE4  H11  C13  O12  111.72  3.000
 CE4  H10  C13  O12  106.09  3.000
 CE4  H9   C13  O12  111.65  3.000
 CE4  N19  C14  C15  116.48  3.000
 CE4  C15  C14  C10  124.33  3.000
 CE4  N19  C14  C10  119.19  3.000
 CE4  H12  C15  S16  121.75  3.000
 CE4  H12  C15  C14  128.93  3.000
 CE4  S16  C15  C14  109.31  3.000
 CE4  S16  C17  N19  113.62  3.000
 CE4  S16  C17  N18  121.16  3.000
 CE4  N19  C17  N18  125.22  3.000
 CE4  O22  C20  O21  128.01  3.000
 CE4  O22  C20  C06  115.51  3.000
 CE4  O21  C20  C06  116.37  3.000
 CE4  N23  C24  C25  114.47  3.000
 CE4  C25  C24  C02  120.47  3.000
 CE4  N23  C24  C02  125.05  3.000
 CE4  O27  C25  O26  128.07  3.000
 CE4  O27  C25  C24  115.72  3.000
 CE4  O26  C25  C24  116.16  3.000
 CE4  H14  N07  C08  117.75  3.000
 CE4  H14  N07  C06  117.00  3.000
 CE4  C08  N07  C06  121.62  3.000
 CE4  O12  N11  C10  114.71  3.000
 CE4  H16  N18  H15  118.16  3.000
 CE4  H16  N18  C17  120.80  3.000
 CE4  H15  N18  C17  120.70  3.000
 CE4  C17  N19  C14  111.31  3.000
 CE4  C24  N23  C05  126.21  3.000
 CE4  N11  O12  C13  109.83  3.000
 CE4  C05  S04  C03   94.09  3.000
 CE4  C17  S16  C15   89.28  3.000
 CE4  O09  C08  N07  124.89  3.000
 CE4  N07  C08  C10  114.46  3.000
 CE4  O09  C08  C10  120.66  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
 CE4  CONST_01  S16  C17  N19  C14     0.00   0.0  0
 CE4  CONST_02  C17  S16  C15  C14     0.00   0.0  0
 CE4  CONST_03  C17  N19  C14  C15     0.00   0.0  0
 CE4  CONST_04  N19  C17  S16  C15     0.00   0.0  0
 CE4  CONST_05  S16  C15  C14  N19     0.00   0.0  0
 CE4  CONST_06  C17  N19  C14  C10   180.00   0.0  0
 CE4  CONST_07  S16  C15  C14  C10   180.00   0.0  0
 CE4  CONST_08  N18  C17  N19  C14   180.00   0.0  0
 CE4  CONST_09  N18  C17  S16  C15   180.00   0.0  0
 CE4  CONST_10  H12  C15  S16  C17   180.00   0.0  0
 CE4  CONST_11  H15  N18  C17  N19     0.00   0.0  0
 CE4  CONST_12  H16  N18  C17  N19   180.00   0.0  0
 CE4  CONST_13  C10  C08  N07  C06   180.00   0.0  0
 CE4  CONST_14  O09  C08  N07  C06     0.00   0.0  0
 CE4  Var_01    N23  C24  C02  C03   -13.08  30.0  1
 CE4  Var_02    S04  C03  C02  C24    51.68  30.0  1
 CE4  Var_03    H5   C03  S04  C05   177.36  30.0  1
 CE4  Var_04    O26  C25  C24  C02  -120.19  30.0  2
 CE4  Var_05    N19  C14  C10  C08   -41.24  30.0  2
 CE4  Var_06    H1   C01  C02  C03   179.65  30.0  2
 CE4  Var_07    O09  C08  C10  C14  -124.72  30.0  2
 CE4  Var_08    H9   C13  O12  N11    59.08  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
 CE4  chir_01  C05  S04  C06  N23  positiv
 CE4  chir_02  C06  N07  C05  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
 CE4  plan-1  C10  0.020
 CE4  plan-1  C14  0.020
 CE4  plan-1  C15  0.020
 CE4  plan-1  C17  0.020
 CE4  plan-1  N18  0.020
 CE4  plan-1  N19  0.020
 CE4  plan-1  S16  0.020
 CE4  plan-1  H12  0.020
 CE4  plan-2  C06  0.020
 CE4  plan-2  C10  0.020
 CE4  plan-2  N07  0.020
 CE4  plan-2  O09  0.020
 CE4  plan-2  H14  0.020
 CE4  plan-2  C08  0.020
 CE4  plan-3  C17  0.020
 CE4  plan-3  N18  0.020
 CE4  plan-3  H15  0.020
 CE4  plan-3  H16  0.020
 CE4  plan-4  C06  0.020
 CE4  plan-4  C20  0.020
 CE4  plan-4  O21  0.020
 CE4  plan-4  O22  0.020
 CE4  plan-5  C24  0.020
 CE4  plan-5  C25  0.020
 CE4  plan-5  O26  0.020
 CE4  plan-5  O27  0.020
 CE4  plan-6  C10  0.020
 CE4  plan-6  C14  0.020
 CE4  plan-6  N11  0.020
 CE4  plan-6  O12  0.020
 CE4  plan-6  C08  0.020

