# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr  3 22:56:51 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-methyl-3,6-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]1NC(=C(C)CS1)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
 0A3  0A3  '(2R)-2-[(R)-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}(carboxy)methyl]-5-methyl-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid'  ligand  42  27  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_0A3
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
 0A3  OG    O  OC    -1  -0.586   2.0042  -3.0889   1.4865
 0A3  S1    S  S2     0  -0.055   1.3537   0.5544   1.4344
 0A3  C2    C  CH2    0  -0.625   2.2853   1.8314   0.5593
 0A3  C3    C  C      0   0.018   3.5276   1.3363  -0.1371
 0A3  C3'   C  CH3    0  -0.710   4.5178   2.4493  -0.3588
 0A3  C4    C  C      0   0.093   3.7248   0.0376  -0.4525
 0A3  C4'   C  C      0   0.375   5.0607  -0.5761  -0.8764
 0A3  O4A   O  O      0  -0.583   5.9584   0.1676  -1.3105
 0A3  O4B   O  OC    -1  -0.606   5.1418  -1.8123  -0.7192
 0A3  N5    N  NH1    0  -0.634   2.7217  -0.9255  -0.3803
 0A3  C6    C  CH1    0  -0.173   1.3975  -0.5638  -0.0370
 0A3  C7    C  CH1    0  -0.252   0.5063  -1.7900   0.1968
 0A3  C8    C  C      0   0.436   0.8959  -2.5221   1.5051
 0A3  O9    O  O      0  -0.582   0.0885  -2.4606   2.4472
 0A3  N10   N  NH1    0  -0.597  -0.8750  -1.3859   0.2422
 0A3  C11   C  C      0   0.506  -1.5992  -1.0870  -0.8334
 0A3  O12   O  O      0  -0.484  -1.2416  -1.2214  -1.9930
 0A3  C13   C  C      0   0.019  -2.9554  -0.5022  -0.5115
 0A3  N16   N  N      0  -0.102  -4.0284  -1.1800  -0.4502
 0A3  O17   O  O2     0  -0.391  -3.8165  -2.5087  -0.6340
 0A3  C18   C  CH3    0  -0.387  -5.0398  -3.2183  -0.5486
 0A3  C14   C  CR5    0   0.347  -2.9916   0.9429  -0.2960
 0A3  C15   C  CR15   0  -0.549  -4.0308   1.6543   0.2115
 0A3  S16   S  S2     0   0.186  -3.5925   3.3176   0.3058
 0A3  C17   C  CR5    0   0.268  -2.0259   2.9155  -0.3537
 0A3  N18   N  NH2    0  -0.822  -1.0713   3.8599  -0.5123
 0A3  N19   N  N      0  -0.440  -1.8668   1.6571  -0.6133
 0A3  H2C1  H  HCH2   0   0.260   1.6145   2.3578  -0.1283
 0A3  H2C2  H  HCH2   0   0.273   2.5747   2.5669   1.3151
 0A3  H6    H  HCH1   0   0.277   0.9628   0.0369  -0.8415
 0A3  H3'1  H  HCH3   0   0.215   3.9867   3.4011  -0.4403
 0A3  H3'2  H  HCH3   0   0.221   5.2090   2.5541   0.4834
 0A3  H3'3  H  HCH3   0   0.245   5.1154   2.3147  -1.2525
 0A3  H5    H  HNH1   0   0.365   3.0352  -1.8014   0.0178
 0A3  H7    H  HCH1   0   0.272   0.6571  -2.4695  -0.6470
 0A3  H10   H  HNH1   0   0.397  -1.2641  -1.2675   1.1670
 0A3  H181  H  HCH3   0   0.225  -5.4999  -3.1099   0.4355
 0A3  H182  H  HCH3   0   0.225  -5.7479  -2.8944  -1.3140
 0A3  H183  H  HCH3   0   0.242  -4.7922  -4.2648  -0.7123
 0A3  H15   H  HCR5   0   0.303  -4.9964   1.3056   0.5393
 0A3  HA1   H  HNH2   0   0.406  -1.3528   4.8225  -0.5963
 0A3  HB2   H  HNH2   0   0.403  -0.3014   3.6038  -1.1101

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
 0A3  OG   C8    deloc     1.245  0.020  1.245
 0A3  S1   C2    single    1.807  0.020  1.807
 0A3  S1   C6    single    1.849  0.020  1.849
 0A3  C2   C3    single    1.508  0.020  1.508
 0A3  C2   H2C1  single    0.970  0.020  1.090
 0A3  C2   H2C2  single    0.970  0.020  1.090
 0A3  C3   C3'   single    1.506  0.020  1.506
 0A3  C3   C4    double    1.351  0.020  1.351
 0A3  C3'  H3'1  single    0.970  0.020  1.090
 0A3  C3'  H3'2  single    0.970  0.020  1.090
 0A3  C3'  H3'3  single    0.970  0.020  1.090
 0A3  C4   C4'   single    1.530  0.020  1.530
 0A3  C4   N5    single    1.393  0.020  1.393
 0A3  C4'  O4A   deloc     1.244  0.020  1.244
 0A3  C4'  O4B   deloc     1.249  0.020  1.249
 0A3  N5   C6    single    1.415  0.020  1.415
 0A3  N5   H5    single    0.890  0.020  1.040
 0A3  C6   C7    single    1.534  0.020  1.534
 0A3  C6   H6    single    0.970  0.020  1.090
 0A3  C7   C8    single    1.549  0.020  1.549
 0A3  C7   N10   single    1.440  0.020  1.440
 0A3  C7   H7    single    0.970  0.020  1.090
 0A3  C8   O9    deloc     1.242  0.020  1.242
 0A3  N10  C11   single    1.331  0.020  1.331
 0A3  N10  H10   single    0.860  0.020  1.020
 0A3  C11  O12   double    1.221  0.020  1.221
 0A3  C11  C13   single    1.512  0.020  1.512
 0A3  C13  N16   double    1.271  0.020  1.271
 0A3  C13  C14   single    1.462  0.020  1.462
 0A3  N16  O17   single    1.358  0.020  1.358
 0A3  O17  C18   single    1.417  0.020  1.417
 0A3  C18  H181  single    0.970  0.020  1.090
 0A3  C18  H182  single    0.970  0.020  1.090
 0A3  C18  H183  single    0.970  0.020  1.090
 0A3  C14  C15   aromatic  1.358  0.020  1.358
 0A3  C14  N19   aromatic  1.370  0.020  1.370
 0A3  C15  S16   aromatic  1.723  0.020  1.723
 0A3  C15  H15   single    0.930  0.020  1.080
 0A3  S16  C17   aromatic  1.747  0.020  1.747
 0A3  C17  N18   single    1.352  0.020  1.352
 0A3  C17  N19   aromatic  1.295  0.020  1.295
 0A3  N18  HA1   single    0.890  0.020  1.040
 0A3  N18  HB2   single    0.890  0.020  1.040

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
 0A3  C6    S1   C2     91.71  3.000
 0A3  H2C2  C2   H2C1  105.83  3.000
 0A3  H2C2  C2   C3    108.79  3.000
 0A3  H2C1  C2   C3    111.87  3.000
 0A3  H2C2  C2   S1    106.08  3.000
 0A3  H2C1  C2   S1    109.15  3.000
 0A3  C3    C2   S1    114.61  3.000
 0A3  C4    C3   C3'   125.45  3.000
 0A3  C4    C3   C2    122.95  3.000
 0A3  C3'   C3   C2    111.53  3.000
 0A3  H3'3  C3'  H3'2  107.36  3.000
 0A3  H3'3  C3'  H3'1  108.34  3.000
 0A3  H3'2  C3'  H3'1  106.31  3.000
 0A3  H3'3  C3'  C3    113.10  3.000
 0A3  H3'2  C3'  C3    111.88  3.000
 0A3  H3'1  C3'  C3    109.57  3.000
 0A3  N5    C4   C4'   111.46  3.000
 0A3  N5    C4   C3    123.21  3.000
 0A3  C4'   C4   C3    125.29  3.000
 0A3  O4B   C4'  O4A   126.08  3.000
 0A3  O4B   C4'  C4    114.76  3.000
 0A3  O4A   C4'  C4    119.14  3.000
 0A3  H5    N5   C6    114.57  3.000
 0A3  H5    N5   C4    113.32  3.000
 0A3  C6    N5   C4    120.65  3.000
 0A3  H6    C6   C7    108.67  3.000
 0A3  H6    C6   N5    109.50  3.000
 0A3  C7    C6   N5    112.11  3.000
 0A3  H6    C6   S1    104.11  3.000
 0A3  C7    C6   S1    110.40  3.000
 0A3  N5    C6   S1    111.71  3.000
 0A3  H7    C7   N10   109.32  3.000
 0A3  H7    C7   C8    108.86  3.000
 0A3  N10   C7   C8    110.32  3.000
 0A3  H7    C7   C6    107.40  3.000
 0A3  N10   C7   C6    109.75  3.000
 0A3  C8    C7   C6    111.13  3.000
 0A3  O9    C8   C7    116.98  3.000
 0A3  O9    C8   OG    127.77  3.000
 0A3  C7    C8   OG    115.24  3.000
 0A3  H10   N10  C11   120.27  3.000
 0A3  H10   N10  C7    115.54  3.000
 0A3  C11   N10  C7    124.03  3.000
 0A3  C13   C11  O12   120.51  3.000
 0A3  C13   C11  N10   113.77  3.000
 0A3  O12   C11  N10   125.71  3.000
 0A3  C14   C13  N16   119.96  3.000
 0A3  C14   C13  C11   115.86  3.000
 0A3  N16   C13  C11   124.16  3.000
 0A3  O17   N16  C13   112.56  3.000
 0A3  C18   O17  N16   110.31  3.000
 0A3  H183  C18  H182  109.12  3.000
 0A3  H183  C18  H181  109.09  3.000
 0A3  H182  C18  H181  109.22  3.000
 0A3  H183  C18  O17   106.03  3.000
 0A3  H182  C18  O17   111.66  3.000
 0A3  H181  C18  O17   111.62  3.000
 0A3  N19   C14  C15   116.23  3.000
 0A3  N19   C14  C13   117.45  3.000
 0A3  C15   C14  C13   126.31  3.000
 0A3  H15   C15  S16   121.59  3.000
 0A3  H15   C15  C14   129.04  3.000
 0A3  S16   C15  C14   109.36  3.000
 0A3  C17   S16  C15    89.16  3.000
 0A3  N19   C17  N18   124.65  3.000
 0A3  N19   C17  S16   114.18  3.000
 0A3  N18   C17  S16   121.11  3.000
 0A3  HB2   N18  HA1   114.03  3.000
 0A3  HB2   N18  C17   115.56  3.000
 0A3  HA1   N18  C17   118.71  3.000
 0A3  C17   N19  C14   111.06  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
 0A3  CONST_01  C17   S16  C15  C14     0.00   0.0  0
 0A3  CONST_02  S16   C17  N19  C14     0.00   0.0  0
 0A3  CONST_03  C17   N19  C14  C15     0.00   0.0  0
 0A3  CONST_04  N19   C17  S16  C15     0.00   0.0  0
 0A3  CONST_05  N19   C14  C15  S16     0.00   0.0  0
 0A3  CONST_06  S16   C15  C14  C13   180.00   0.0  0
 0A3  CONST_07  C17   N19  C14  C13   180.00   0.0  0
 0A3  CONST_08  N18   C17  N19  C14   180.00   0.0  0
 0A3  CONST_09  N18   C17  S16  C15   180.00   0.0  0
 0A3  CONST_10  H15   C15  S16  C17   180.00   0.0  0
 0A3  CONST_13  O12   C11  N10  C7      0.00   0.0  0
 0A3  CONST_14  C13   C11  N10  C7    180.00   0.0  0
 0A3  CONST_15  H10   N10  C11  O12   180.00   0.0  0
 0A3  Var_01    C4    C3   C2   S1     19.88  30.0  1
 0A3  Var_02    N5    C4   C3   C2     11.46  30.0  1
 0A3  Var_03    C6    N5   C4   C3      3.70  30.0  1
 0A3  Var_04    O4A   C4'  C4   C3    -20.16  30.0  2
 0A3  Var_05    C15   C14  C13  C11  -168.55  30.0  2
 0A3  Var_06    H3'1  C3'  C3   C2    -27.86  30.0  3
 0A3  Var_07    C14   C13  N16  O17  -178.17   0.0  2
 0A3  Var_08    H181  C18  O17  N16   -61.74  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
 0A3  chir_01  C6  S1   N5  C7  negativ
 0A3  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
 0A3  plan-1  C13  0.020
 0A3  plan-1  C14  0.020
 0A3  plan-1  C15  0.020
 0A3  plan-1  S16  0.020
 0A3  plan-1  C17  0.020
 0A3  plan-1  N18  0.020
 0A3  plan-1  N19  0.020
 0A3  plan-1  H15  0.020
 0A3  plan-2  C11  0.020
 0A3  plan-2  C13  0.020
 0A3  plan-2  N16  0.020
 0A3  plan-2  O17  0.020
 0A3  plan-2  C14  0.020
 0A3  plan-3  C7   0.020
 0A3  plan-3  N10  0.020
 0A3  plan-3  C11  0.020
 0A3  plan-3  O12  0.020
 0A3  plan-3  C13  0.020
 0A3  plan-3  H10  0.020
 0A3  plan-4  C17  0.020
 0A3  plan-4  N18  0.020
 0A3  plan-4  HA1  0.020
 0A3  plan-4  HB2  0.020
 0A3  plan-5  C4   0.020
 0A3  plan-5  N5   0.020
 0A3  plan-5  C6   0.020
 0A3  plan-5  H5   0.020
 0A3  plan-6  C4   0.020
 0A3  plan-6  C4'  0.020
 0A3  plan-6  O4A  0.020
 0A3  plan-6  O4B  0.020
 0A3  plan-7  OG   0.020
 0A3  plan-7  C7   0.020
 0A3  plan-7  C8   0.020
 0A3  plan-7  O9   0.020

