# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Aug  1 19:50:08 2021
#   Inital geometry file: a 151 line input string
#   Ligand name: (2R)-2-[(R)-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}(carboxy)methyl]-5-{[(2-methyl-5,6-dioxo-1,2,5,6-tetrahydro-1,2,4-triazin-3-yl)sulfanyl]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(CS1)CSC2=NC(=O)C(=O)NN2C)C(O)=O)C(O)=O)c3csc(N)n3
#
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
 NZV  NZV  '(2R)-2-[(R)-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}(carboxy)methyl]-5-{[(2-methyl-5,6-dioxo-1,2,5,6-tetrahydro-1,2,4-triazin-3-yl)sulfanyl]methyl}-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid'  ligand  57  37  .  2021-08-15  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_NZV
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
 NZV  OBJ  O  O     0  -0.441   3.1602  22.5869  11.9680
 NZV  CAK  C  C     0   0.482   3.3974  22.6204  10.7776
 NZV  CAD  C  C     0   0.038   4.6996  23.1787  10.2481
 NZV  CAE  C  CR5   0   0.353   5.7724  22.2547   9.9046
 NZV  CAF  C  CR15  0  -0.599   5.6327  20.9023   9.9009
 NZV  SAG  S  S2    0   0.194   7.1178  20.1702   9.4286
 NZV  CAH  C  CR5   0   0.274   7.8164  21.7670   9.2738
 NZV  NAI  N  NH2   0  -0.818   9.0836  21.9258   8.8433
 NZV  NAJ  N  N     0  -0.445   7.0045  22.7376   9.5511
 NZV  NAC  N  N     0  -0.088   4.8976  24.4313  10.1285
 NZV  OAB  O  O2    0  -0.393   3.8189  25.1633  10.5051
 NZV  CAA  C  CH3   0  -0.402   3.9827  26.5231  10.1308
 NZV  N    N  NH1   0  -0.612   2.5596  22.2002   9.8128
 NZV  CA   C  CH1   0  -0.180   1.2776  21.6154  10.0831
 NZV  C    C  C     0   0.577   1.4012  20.0927  10.1337
 NZV  O    O  O     0  -0.416   2.4391  19.4950  10.0315
 NZV  CB   C  CH1   0  -0.290   0.2089  22.0351   9.0582
 NZV  SAV  S  S2    0   0.041  -0.2111  23.8048   9.1317
 NZV  CAU  C  CH2   0  -0.635   1.2182  24.4615   8.2497
 NZV  NAO  N  NH1   0  -0.649   0.5451  21.5951   7.7373
 NZV  CAP  C  C     0   0.166   1.2440  22.3885   6.8423
 NZV  CAQ  C  C     0   0.508   1.5584  21.7150   5.5463
 NZV  OAR  O  OH1   0  -0.582   1.5241  20.3968   5.6397
 NZV  OAS  O  O     0  -0.425   1.7903  22.3063   4.5198
 NZV  CAT  C  C     0   0.105   1.6398  23.6599   7.0599
 NZV  CAW  C  CH2   0  -0.672   2.5851  24.4001   6.1650
 NZV  SAX  S  S2    0   0.092   1.7153  25.2501   4.8067
 NZV  CAY  C  CR6   0   0.408   1.7231  26.9222   5.3513
 NZV  NBD  N  NR6   0  -0.298   1.0570  27.7645   4.5672
 NZV  CBE  C  CH3   0  -0.540   0.4458  27.4318   3.2908
 NZV  NAZ  N  N     0  -0.495   2.3519  27.2706   6.4403
 NZV  CBA  C  CR6   0   0.369   2.4093  28.5631   6.8340
 NZV  OBG  O  O     0  -0.431   2.9898  28.9382   7.8306
 NZV  CBB  C  CR6   0   0.425   1.7039  29.6007   5.9788
 NZV  NBC  N  NR16  0  -0.466   1.0941  29.0955   4.8880
 NZV  OBF  O  O     0  -0.448   1.6866  30.7834   6.2491
 NZV  H1   H  HCR5  0   0.313   4.7642  20.3041  10.1289
 NZV  H2   H  HNH2  0   0.406   9.4881  22.8397   8.9721
 NZV  H3   H  HNH2  0   0.409   9.7325  21.1619   8.9282
 NZV  H4   H  HCH3  0   0.241   3.1306  27.0529  10.5496
 NZV  H5   H  HCH3  0   0.233   4.9045  26.9386  10.5412
 NZV  H6   H  HCH3  0   0.235   3.9731  26.6474   9.0472
 NZV  H7   H  HNH1  0   0.417   2.9159  22.1400   8.8697
 NZV  H8   H  HCH1  0   0.326   0.9421  21.9480  11.0692
 NZV  H10  H  HCH1  0   0.340  -0.7193  21.5419   9.3431
 NZV  H11  H  HCH2  0   0.295   2.0476  24.6094   8.9409
 NZV  H12  H  HCH2  0   0.306   0.9245  25.4598   7.9129
 NZV  H13  H  HOH1  0   0.493   1.6898  20.0005   4.7706
 NZV  H15  H  HCH2  0   0.321   3.3270  23.7648   5.6906
 NZV  H16  H  HCH2  0   0.332   3.1176  25.1695   6.7247
 NZV  H17  H  HCH3  0   0.291  -0.2807  28.1990   3.0388
 NZV  H18  H  HCH3  0   0.289   1.1941  27.3669   2.5024
 NZV  H19  H  HCH3  0   0.289  -0.0919  26.4910   3.3734
 NZV  H20  H  HNR6  0   0.444   0.5459  29.6995   4.2890
 NZV  O1   O  OH1   0  -0.586   0.2274  19.5186  10.3276
 NZV  H9   H  HNH1  0   0.405  -0.1475  20.9907   7.3223
 NZV  H14  H  HOH1  0   0.493   0.3209  18.5540  10.3625

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
 NZV  OAS  CAQ  double    1.207  0.020  1.207
 NZV  SAX  CAW  single    1.823  0.020  1.823
 NZV  SAX  CAY  single    1.759  0.020  1.759
 NZV  CAW  CAT  single    1.497  0.020  1.497
 NZV  CBE  NBD  single    1.454  0.020  1.454
 NZV  OAR  CAQ  single    1.322  0.020  1.322
 NZV  CAQ  CAP  single    1.494  0.020  1.494
 NZV  CAY  NBD  single    1.330  0.020  1.330
 NZV  CAY  NAZ  double    1.305  0.020  1.305
 NZV  NBD  NBC  single    1.370  0.020  1.370
 NZV  NAZ  CBA  single    1.352  0.020  1.352
 NZV  NBC  CBB  single    1.348  0.020  1.348
 NZV  CBA  CBB  single    1.518  0.020  1.518
 NZV  CBA  OBG  double    1.213  0.020  1.213
 NZV  CBB  OBF  double    1.213  0.020  1.213
 NZV  CAT  CAP  double    1.349  0.020  1.349
 NZV  CAT  CAU  single    1.495  0.020  1.495
 NZV  CAP  NAO  single    1.385  0.020  1.385
 NZV  NAO  CB   single    1.432  0.020  1.432
 NZV  CAU  SAV  single    1.803  0.020  1.803
 NZV  O    C    double    1.202  0.020  1.202
 NZV  CAA  OAB  single    1.420  0.020  1.420
 NZV  C    CA   single    1.529  0.020  1.529
 NZV  CB   SAV  single    1.820  0.020  1.820
 NZV  CB   CA   single    1.539  0.020  1.539
 NZV  CA   N    single    1.435  0.020  1.435
 NZV  OAB  NAC  single    1.357  0.020  1.357
 NZV  N    CAK  single    1.345  0.020  1.345
 NZV  NAC  CAD  double    1.274  0.020  1.274
 NZV  CAD  CAK  single    1.513  0.020  1.513
 NZV  CAD  CAE  single    1.457  0.020  1.457
 NZV  CAK  OBJ  double    1.214  0.020  1.214
 NZV  NAJ  CAE  aromatic  1.370  0.020  1.370
 NZV  NAJ  CAH  aromatic  1.295  0.020  1.295
 NZV  CAE  CAF  aromatic  1.360  0.020  1.360
 NZV  CAH  NAI  single    1.348  0.020  1.348
 NZV  CAH  SAG  aromatic  1.750  0.020  1.750
 NZV  CAF  SAG  aromatic  1.722  0.020  1.722
 NZV  CAF  H1   single    0.930  0.020  1.080
 NZV  NAI  H2   single    0.890  0.020  1.040
 NZV  NAI  H3   single    0.890  0.020  1.040
 NZV  CAA  H4   single    0.970  0.020  1.090
 NZV  CAA  H5   single    0.970  0.020  1.090
 NZV  CAA  H6   single    0.970  0.020  1.090
 NZV  N    H7   single    0.860  0.020  1.020
 NZV  CA   H8   single    0.970  0.020  1.090
 NZV  CB   H10  single    0.970  0.020  1.090
 NZV  CAU  H11  single    0.970  0.020  1.090
 NZV  CAU  H12  single    0.970  0.020  1.090
 NZV  OAR  H13  single    0.850  0.020  0.980
 NZV  CAW  H15  single    0.970  0.020  1.090
 NZV  CAW  H16  single    0.970  0.020  1.090
 NZV  CBE  H17  single    0.970  0.020  1.090
 NZV  CBE  H18  single    0.970  0.020  1.090
 NZV  CBE  H19  single    0.970  0.020  1.090
 NZV  NBC  H20  single    0.860  0.020  1.020
 NZV  C    O1   single    1.321  0.020  1.321
 NZV  NAO  H9   single    0.890  0.020  1.040
 NZV  O1   H14  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
 NZV  N    CAK  CAD  113.60  3.000
 NZV  CAD  CAK  OBJ  121.44  3.000
 NZV  N    CAK  OBJ  124.95  3.000
 NZV  NAC  CAD  CAE  119.15  3.000
 NZV  CAE  CAD  CAK  118.84  3.000
 NZV  NAC  CAD  CAK  121.98  3.000
 NZV  NAJ  CAE  CAF  116.26  3.000
 NZV  CAF  CAE  CAD  123.77  3.000
 NZV  NAJ  CAE  CAD  119.97  3.000
 NZV  H1   CAF  SAG  121.10  3.000
 NZV  H1   CAF  CAE  129.32  3.000
 NZV  SAG  CAF  CAE  109.58  3.000
 NZV  CAH  SAG  CAF   88.89  3.000
 NZV  NAJ  CAH  NAI  124.70  3.000
 NZV  NAI  CAH  SAG  120.74  3.000
 NZV  NAJ  CAH  SAG  114.49  3.000
 NZV  H3   NAI  H2   114.78  3.000
 NZV  H3   NAI  CAH  119.35  3.000
 NZV  H2   NAI  CAH  116.32  3.000
 NZV  CAH  NAJ  CAE  110.78  3.000
 NZV  OAB  NAC  CAD  112.39  3.000
 NZV  CAA  OAB  NAC  110.59  3.000
 NZV  H6   CAA  H5   109.74  3.000
 NZV  H6   CAA  H4   108.68  3.000
 NZV  H5   CAA  H4   109.36  3.000
 NZV  H6   CAA  OAB  111.72  3.000
 NZV  H5   CAA  OAB  111.28  3.000
 NZV  H4   CAA  OAB  105.95  3.000
 NZV  H7   N    CA   117.83  3.000
 NZV  H7   N    CAK  117.95  3.000
 NZV  CA   N    CAK  123.28  3.000
 NZV  H8   CA   CB   107.74  3.000
 NZV  H8   CA   C    107.34  3.000
 NZV  CB   CA   C    110.48  3.000
 NZV  H8   CA   N    108.67  3.000
 NZV  CB   CA   N    112.57  3.000
 NZV  C    CA   N    109.88  3.000
 NZV  O1   C    O    124.31  3.000
 NZV  O1   C    CA   111.46  3.000
 NZV  O    C    CA   124.22  3.000
 NZV  H10  CB   NAO  107.59  3.000
 NZV  H10  CB   SAV  103.48  3.000
 NZV  NAO  CB   SAV  112.96  3.000
 NZV  H10  CB   CA   107.10  3.000
 NZV  SAV  CB   CA   113.48  3.000
 NZV  NAO  CB   CA   111.56  3.000
 NZV  CAU  SAV  CB    98.71  3.000
 NZV  H12  CAU  H11  106.01  3.000
 NZV  H12  CAU  CAT  108.66  3.000
 NZV  H11  CAU  CAT  111.27  3.000
 NZV  H12  CAU  SAV  105.67  3.000
 NZV  H11  CAU  SAV  110.03  3.000
 NZV  CAT  CAU  SAV  114.67  3.000
 NZV  H9   NAO  CAP  115.08  3.000
 NZV  H9   NAO  CB   113.72  3.000
 NZV  CAP  NAO  CB   122.57  3.000
 NZV  CAT  CAP  CAQ  120.19  3.000
 NZV  CAT  CAP  NAO  125.70  3.000
 NZV  CAQ  CAP  NAO  114.11  3.000
 NZV  OAS  CAQ  OAR  123.61  3.000
 NZV  OAR  CAQ  CAP  112.51  3.000
 NZV  OAS  CAQ  CAP  123.87  3.000
 NZV  H13  OAR  CAQ  109.87  3.000
 NZV  CAW  CAT  CAP  123.68  3.000
 NZV  CAP  CAT  CAU  123.42  3.000
 NZV  CAW  CAT  CAU  112.86  3.000
 NZV  H16  CAW  H15  107.67  3.000
 NZV  H16  CAW  SAX  106.64  3.000
 NZV  H15  CAW  SAX  105.85  3.000
 NZV  H16  CAW  CAT  110.51  3.000
 NZV  H15  CAW  CAT  113.78  3.000
 NZV  SAX  CAW  CAT  111.99  3.000
 NZV  CAY  SAX  CAW  102.15  3.000
 NZV  NAZ  CAY  NBD  124.36  3.000
 NZV  NAZ  CAY  SAX  120.96  3.000
 NZV  NBD  CAY  SAX  114.68  3.000
 NZV  NBC  NBD  CBE  116.07  3.000
 NZV  NBC  NBD  CAY  117.64  3.000
 NZV  CBE  NBD  CAY  125.69  3.000
 NZV  H19  CBE  H18  110.09  3.000
 NZV  H19  CBE  H17  107.35  3.000
 NZV  H18  CBE  H17  109.50  3.000
 NZV  H19  CBE  NBD  109.84  3.000
 NZV  H18  CBE  NBD  111.13  3.000
 NZV  H17  CBE  NBD  108.86  3.000
 NZV  CBA  NAZ  CAY  121.24  3.000
 NZV  CBB  CBA  OBG  118.28  3.000
 NZV  OBG  CBA  NAZ  123.72  3.000
 NZV  CBB  CBA  NAZ  117.99  3.000
 NZV  OBF  CBB  NBC  122.63  3.000
 NZV  OBF  CBB  CBA  123.18  3.000
 NZV  NBC  CBB  CBA  114.20  3.000
 NZV  H20  NBC  CBB  120.03  3.000
 NZV  H20  NBC  NBD  115.26  3.000
 NZV  CBB  NBC  NBD  124.47  3.000
 NZV  H14  O1   C    110.60  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
 NZV  CONST_01  SAG  CAH  NAJ  CAE     0.00   0.0  0
 NZV  CONST_02  CAH  SAG  CAF  CAE     0.00   0.0  0
 NZV  CONST_03  CAH  NAJ  CAE  CAF     0.00   0.0  0
 NZV  CONST_04  NAJ  CAH  SAG  CAF     0.00   0.0  0
 NZV  CONST_05  NAJ  CAE  CAF  SAG     0.00   0.0  0
 NZV  CONST_06  CBA  NAZ  CAY  NBD     0.00   0.0  0
 NZV  CONST_07  CBA  CBB  NBC  NBD     0.00   0.0  0
 NZV  CONST_08  NBC  NBD  CAY  NAZ     0.00   0.0  0
 NZV  CONST_09  CAH  NAJ  CAE  CAD   180.00   0.0  0
 NZV  CONST_10  SAG  CAF  CAE  CAD   180.00   0.0  0
 NZV  CONST_11  NAI  CAH  NAJ  CAE   180.00   0.0  0
 NZV  CONST_12  NAI  CAH  SAG  CAF   180.00   0.0  0
 NZV  CONST_13  NBC  NBD  CAY  SAX   180.00   0.0  0
 NZV  CONST_14  CBA  NAZ  CAY  SAX   180.00   0.0  0
 NZV  CONST_15  OBF  CBB  NBC  NBD   180.00   0.0  0
 NZV  CONST_16  NAZ  CAY  NBD  CBE   180.00   0.0  0
 NZV  CONST_17  H1   CAF  SAG  CAH   180.00   0.0  0
 NZV  CONST_18  H20  NBC  CBB  CBA   180.00   0.0  0
 NZV  CONST_19  CBE  NBD  CAY  SAX     0.00   0.0  0
 NZV  CONST_20  H2   NAI  CAH  SAG   180.00   0.0  0
 NZV  CONST_22  H13  OAR  CAQ  CAP   180.00   0.0  0
 NZV  CONST_23  CA   N    CAK  OBJ     0.00   0.0  0
 NZV  CONST_24  CA   N    CAK  CAD   180.00   0.0  0
 NZV  CONST_25  H7   N    CAK  OBJ   180.00   0.0  0
 NZV  CONST_26  H14  O1   C    CA    180.00   0.0  0
 NZV  Var_01    CAT  CAP  NAO  CB     -2.99  30.0  1
 NZV  Var_02    CAT  CAU  SAV  CB     40.64  30.0  1
 NZV  Var_03    CAP  CAT  CAU  SAV   -16.65  30.0  1
 NZV  Var_04    NAO  CAP  CAT  CAU    -8.34  30.0  1
 NZV  Var_05    NAJ  CAE  CAD  CAK  -173.47  30.0  2
 NZV  Var_06    SAX  CAW  CAT  CAU   -94.22  30.0  2
 NZV  Var_07    OAS  CAQ  CAP  NAO   157.32  30.0  2
 NZV  Var_08    NBD  CAY  SAX  CAW  -175.68  30.0  3
 NZV  Var_09    H17  CBE  NBD  CAY   161.94  30.0  3
 NZV  Var_10    CAE  CAD  CAK  OBJ    98.14  30.0  2
 NZV  Var_11    H4   CAA  OAB  NAC  -174.64  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
 NZV  chir_01  CA  C    CB   N   positiv
 NZV  chir_02  CB  SAV  NAO  CA  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
 NZV  plan-1  CAD  0.020
 NZV  plan-1  CAE  0.020
 NZV  plan-1  CAF  0.020
 NZV  plan-1  SAG  0.020
 NZV  plan-1  CAH  0.020
 NZV  plan-1  NAI  0.020
 NZV  plan-1  NAJ  0.020
 NZV  plan-1  H1   0.020
 NZV  plan-2  CA   0.020
 NZV  plan-2  C    0.020
 NZV  plan-2  O    0.020
 NZV  plan-2  O1   0.020
 NZV  plan-2  H14  0.020
 NZV  plan-3  CAP  0.020
 NZV  plan-3  CAQ  0.020
 NZV  plan-3  OAR  0.020
 NZV  plan-3  OAS  0.020
 NZV  plan-3  H13  0.020
 NZV  plan-4  CAK  0.020
 NZV  plan-4  CAD  0.020
 NZV  plan-4  CAE  0.020
 NZV  plan-4  NAC  0.020
 NZV  plan-4  OAB  0.020
 NZV  plan-5  SAX  0.020
 NZV  plan-5  CAY  0.020
 NZV  plan-5  NBD  0.020
 NZV  plan-5  CBE  0.020
 NZV  plan-5  NAZ  0.020
 NZV  plan-5  CBA  0.020
 NZV  plan-5  OBG  0.020
 NZV  plan-5  CBB  0.020
 NZV  plan-5  NBC  0.020
 NZV  plan-5  OBF  0.020
 NZV  plan-5  H20  0.020
 NZV  plan-6  CAH  0.020
 NZV  plan-6  NAI  0.020
 NZV  plan-6  H2   0.020
 NZV  plan-6  H3   0.020
 NZV  plan-7  OBJ  0.020
 NZV  plan-7  CAK  0.020
 NZV  plan-7  CAD  0.020
 NZV  plan-7  N    0.020
 NZV  plan-7  CA   0.020
 NZV  plan-7  H7   0.020
 NZV  plan-8  CB   0.020
 NZV  plan-8  NAO  0.020
 NZV  plan-8  CAP  0.020
 NZV  plan-8  H9   0.020

