# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun Jun 14 05:43:19 2020
#   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  55  37  .  2021-08-15  2021-08-15  
;
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  -0.482   5.0568  -2.2494   0.4447
 NZV  CAK  C  C      0   0.511   4.6225  -1.1092   0.4385
 NZV  CAD  C  C      0   0.024   5.5460   0.0834   0.6066
 NZV  CAE  C  C      0   0.362   5.3667   1.2696  -0.2479
 NZV  CAF  C  C1     0  -0.543   6.3664   1.9693  -0.8377
 NZV  SAG  S  S2     0   0.186   5.6948   3.2713  -1.7544
 NZV  CAH  C  C      0   0.284   4.1002   2.7578  -1.2730
 NZV  NAI  N  NH2    0  -0.815   2.9844   3.4208  -1.6442
 NZV  NAJ  N  N      0  -0.484   4.0987   1.7244  -0.4912
 NZV  NAC  N  N      0  -0.089   6.5337   0.1364   1.4111
 NZV  OAB  O  O2     0  -0.375   6.7203  -0.9557   2.1755
 NZV  CAA  C  CH3    0  -0.392   7.8044  -0.7435   3.0653
 NZV  N    N  NH1    0  -0.657   3.3302  -0.7938   0.3074
 NZV  CA   C  CH1    0  -0.211   2.3611  -1.7961  -0.0520
 NZV  C    C  C      0   0.426   2.5980  -2.4163  -1.4573
 NZV  O    O  O      0  -0.573   3.3164  -1.7912  -2.2456
 NZV  CB   C  CH1    0  -0.208   0.9708  -1.1673   0.0294
 NZV  SAV  S  S2     0  -0.032   0.7511   0.1413  -1.2602
 NZV  CAU  C  CH2    0  -0.612  -0.8683   0.6165  -0.5930
 NZV  NAO  N  NH1    0  -0.646  -0.0476  -2.1534  -0.0613
 NZV  CAP  C  C      0   0.178  -1.3675  -1.8215  -0.2561
 NZV  CAQ  C  C      0   0.377  -2.2645  -3.0634  -0.2471
 NZV  OAR  O  OC    -1  -0.594  -1.7458  -4.0845  -0.7370
 NZV  OAS  O  O      0  -0.577  -3.3971  -2.9582   0.2515
 NZV  CAT  C  C      0  -0.031  -1.8028  -0.5556  -0.4535
 NZV  CAW  C  CH2    0  -0.584  -3.2511  -0.2111  -0.5961
 NZV  SAX  S  S2     0   0.062  -3.8339   0.3103   1.0625
 NZV  CAY  C  CR6    0   0.403  -5.4655   0.8438   0.7372
 NZV  NBD  N  NR6    0  -0.298  -6.1975   1.1839   1.7958
 NZV  CBE  C  CH3    0  -0.539  -5.7379   1.2509   3.1709
 NZV  NAZ  N  N      0  -0.491  -5.8963   0.8825  -0.4970
 NZV  CBA  C  CR6    0   0.353  -7.1419   1.3163  -0.7883
 NZV  OBG  O  O      0  -0.440  -7.5876   1.3637  -1.9171
 NZV  CBB  C  CR6    0   0.417  -8.0317   1.7673   0.3551
 NZV  NBC  N  NR16   0  -0.465  -7.4541   1.6793   1.5696
 NZV  OBF  O  O      0  -0.451  -9.1641   2.1745   0.1971
 NZV  H1   H  H      0   0.305   7.4282   1.7867  -0.8131
 NZV  H2   H  HNH2   0   0.407   3.0167   3.9974  -2.4684
 NZV  H3   H  HNH2   0   0.394   2.1282   2.8956  -1.5382
 NZV  H4   H  HCH3   0   0.242   7.8988  -1.6590   3.6448
 NZV  H5   H  HCH3   0   0.226   8.7368  -0.5641   2.5270
 NZV  H6   H  HCH3   0   0.225   7.6134   0.0907   3.7431
 NZV  H7   H  HNH1   0   0.428   3.1205   0.1794   0.0905
 NZV  H8   H  HCH1   0   0.268   2.3838  -2.5987   0.6922
 NZV  H10  H  HCH1   0   0.288   0.8823  -0.6359   0.9826
 NZV  H11  H  HCH2   0   0.276  -0.7174   1.1519   0.3492
 NZV  H12  H  HCH2   0   0.277  -1.2846   1.3416  -1.2956
 NZV  H15  H  HCH2   0   0.284  -3.3897   0.6318  -1.2708
 NZV  H16  H  HCH2   0   0.298  -3.8717  -1.0380  -0.9204
 NZV  H17  H  HCH3   0   0.286  -5.3280   2.2337   3.3991
 NZV  H18  H  HCH3   0   0.287  -6.5737   1.0378   3.8329
 NZV  H19  H  HCH3   0   0.288  -4.9849   0.4878   3.3432
 NZV  H20  H  HNR6   0   0.444  -7.9844   1.9064   2.4011
 NZV  O1   O  OC    -1  -0.599   1.9921  -3.4919  -1.6547
 NZV  H9   H  HNH1   0   0.382   0.2265  -3.0216  -0.5091

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  deloc     1.242  0.020  1.242
 NZV  SAX  CAW  single    1.834  0.020  1.834
 NZV  SAX  CAY  single    1.747  0.020  1.747
 NZV  CAW  CAT  single    1.495  0.020  1.495
 NZV  CBE  NBD  single    1.451  0.020  1.451
 NZV  OAR  CAQ  deloc     1.246  0.020  1.246
 NZV  CAQ  CAP  single    1.532  0.020  1.532
 NZV  CAY  NBD  single    1.331  0.020  1.331
 NZV  CAY  NAZ  double    1.308  0.020  1.308
 NZV  NBD  NBC  single    1.370  0.020  1.370
 NZV  NAZ  CBA  single    1.351  0.020  1.351
 NZV  NBC  CBB  single    1.348  0.020  1.348
 NZV  CBA  CBB  single    1.517  0.020  1.517
 NZV  CBA  OBG  double    1.215  0.020  1.215
 NZV  CBB  OBF  double    1.214  0.020  1.214
 NZV  CAT  CAP  double    1.353  0.020  1.353
 NZV  CAT  CAU  single    1.506  0.020  1.506
 NZV  CAP  NAO  single    1.375  0.020  1.375
 NZV  NAO  CB   single    1.421  0.020  1.421
 NZV  CAU  SAV  single    1.815  0.020  1.815
 NZV  O    C    deloc     1.236  0.020  1.236
 NZV  CAA  OAB  single    1.418  0.020  1.418
 NZV  C    CA   single    1.554  0.020  1.554
 NZV  CB   SAV  single    1.850  0.020  1.850
 NZV  CB   CA   single    1.528  0.020  1.528
 NZV  CA   N    single    1.440  0.020  1.440
 NZV  OAB  NAC  single    1.346  0.020  1.346
 NZV  N    CAK  single    1.337  0.020  1.337
 NZV  NAC  CAD  double    1.275  0.020  1.275
 NZV  CAD  CAK  single    1.518  0.020  1.518
 NZV  CAD  CAE  single    1.473  0.020  1.473
 NZV  CAK  OBJ  double    1.220  0.020  1.220
 NZV  NAJ  CAE  aromatic  1.369  0.020  1.369
 NZV  NAJ  CAH  aromatic  1.296  0.020  1.296
 NZV  CAE  CAF  aromatic  1.355  0.020  1.355
 NZV  CAH  NAI  single    1.350  0.020  1.350
 NZV  CAH  SAG  aromatic  1.743  0.020  1.743
 NZV  CAF  SAG  aromatic  1.728  0.020  1.728
 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    0.890  0.020  1.040
 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  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   deloc     1.250  0.020  1.250
 NZV  NAO  H9   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
 NZV  N    CAK  CAD  114.44  3.000
 NZV  CAD  CAK  OBJ  121.15  3.000
 NZV  N    CAK  OBJ  124.41  3.000
 NZV  NAC  CAD  CAE  115.27  3.000
 NZV  CAE  CAD  CAK  119.64  3.000
 NZV  NAC  CAD  CAK  125.02  3.000
 NZV  NAJ  CAE  CAF  115.75  3.000
 NZV  CAF  CAE  CAD  125.35  3.000
 NZV  NAJ  CAE  CAD  118.91  3.000
 NZV  H1   CAF  SAG  121.51  3.000
 NZV  H1   CAF  CAE  129.00  3.000
 NZV  SAG  CAF  CAE  109.46  3.000
 NZV  CAH  SAG  CAF   89.26  3.000
 NZV  NAJ  CAH  NAI  123.82  3.000
 NZV  NAI  CAH  SAG  122.38  3.000
 NZV  NAJ  CAH  SAG  113.74  3.000
 NZV  H3   NAI  H2   114.27  3.000
 NZV  H3   NAI  CAH  114.61  3.000
 NZV  H2   NAI  CAH  118.68  3.000
 NZV  CAH  NAJ  CAE  111.78  3.000
 NZV  OAB  NAC  CAD  115.60  3.000
 NZV  CAA  OAB  NAC  109.93  3.000
 NZV  H6   CAA  H5   109.28  3.000
 NZV  H6   CAA  H4   109.12  3.000
 NZV  H5   CAA  H4   109.08  3.000
 NZV  H6   CAA  OAB  111.72  3.000
 NZV  H5   CAA  OAB  111.60  3.000
 NZV  H4   CAA  OAB  105.94  3.000
 NZV  H7   N    CA   118.25  3.000
 NZV  H7   N    CAK  116.44  3.000
 NZV  CA   N    CAK  120.73  3.000
 NZV  H8   CA   CB   106.52  3.000
 NZV  H8   CA   C    108.60  3.000
 NZV  CB   CA   C    110.55  3.000
 NZV  H8   CA   N    109.07  3.000
 NZV  CB   CA   N    108.22  3.000
 NZV  C    CA   N    113.63  3.000
 NZV  O1   C    O    128.02  3.000
 NZV  O1   C    CA   114.35  3.000
 NZV  O    C    CA   117.61  3.000
 NZV  H10  CB   NAO  109.55  3.000
 NZV  H10  CB   SAV  104.71  3.000
 NZV  NAO  CB   SAV  111.18  3.000
 NZV  H10  CB   CA   108.64  3.000
 NZV  SAV  CB   CA   111.22  3.000
 NZV  NAO  CB   CA   111.30  3.000
 NZV  CAU  SAV  CB    92.00  3.000
 NZV  H12  CAU  H11  106.36  3.000
 NZV  H12  CAU  CAT  109.87  3.000
 NZV  H11  CAU  CAT  112.76  3.000
 NZV  H12  CAU  SAV  106.11  3.000
 NZV  H11  CAU  SAV  108.76  3.000
 NZV  CAT  CAU  SAV  112.59  3.000
 NZV  H9   NAO  CAP  113.79  3.000
 NZV  H9   NAO  CB   115.38  3.000
 NZV  CAP  NAO  CB   121.99  3.000
 NZV  CAT  CAP  CAQ  124.81  3.000
 NZV  CAT  CAP  NAO  123.73  3.000
 NZV  CAQ  CAP  NAO  111.44  3.000
 NZV  OAS  CAQ  OAR  127.38  3.000
 NZV  OAR  CAQ  CAP  114.74  3.000
 NZV  OAS  CAQ  CAP  117.88  3.000
 NZV  CAW  CAT  CAP  122.75  3.000
 NZV  CAP  CAT  CAU  122.83  3.000
 NZV  CAW  CAT  CAU  114.39  3.000
 NZV  H16  CAW  H15  109.42  3.000
 NZV  H16  CAW  SAX  107.79  3.000
 NZV  H15  CAW  SAX  107.45  3.000
 NZV  H16  CAW  CAT  114.04  3.000
 NZV  H15  CAW  CAT  111.15  3.000
 NZV  SAX  CAW  CAT  106.68  3.000
 NZV  CAY  SAX  CAW  102.43  3.000
 NZV  NAZ  CAY  NBD  124.18  3.000
 NZV  NAZ  CAY  SAX  119.49  3.000
 NZV  NBD  CAY  SAX  116.33  3.000
 NZV  NBC  NBD  CBE  115.49  3.000
 NZV  NBC  NBD  CAY  117.75  3.000
 NZV  CBE  NBD  CAY  126.23  3.000
 NZV  H19  CBE  H18  107.38  3.000
 NZV  H19  CBE  H17  109.87  3.000
 NZV  H18  CBE  H17  109.80  3.000
 NZV  H19  CBE  NBD  109.72  3.000
 NZV  H18  CBE  NBD  108.92  3.000
 NZV  H17  CBE  NBD  111.07  3.000
 NZV  CBA  NAZ  CAY  121.12  3.000
 NZV  CBB  CBA  OBG  118.27  3.000
 NZV  OBG  CBA  NAZ  123.46  3.000
 NZV  CBB  CBA  NAZ  118.27  3.000
 NZV  OBF  CBB  NBC  122.62  3.000
 NZV  OBF  CBB  CBA  123.28  3.000
 NZV  NBC  CBB  CBA  114.10  3.000
 NZV  H20  NBC  CBB  120.08  3.000
 NZV  H20  NBC  NBD  115.23  3.000
 NZV  CBB  NBC  NBD  124.45  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_22  CA   N    CAK  OBJ     0.00   0.0  0
 NZV  CONST_23  CA   N    CAK  CAD   180.00   0.0  0
 NZV  CONST_24  H7   N    CAK  OBJ   180.00   0.0  0
 NZV  Var_01    CAT  CAP  NAO  CB      3.92  30.0  1
 NZV  Var_02    CAT  CAU  SAV  CB    -53.04  30.0  1
 NZV  Var_03    CAP  CAT  CAU  SAV    27.74  30.0  1
 NZV  Var_04    NAO  CAP  CAT  CAU     5.16  30.0  1
 NZV  Var_05    NAJ  CAE  CAD  CAK    42.47  30.0  2
 NZV  Var_06    SAX  CAW  CAT  CAU   -86.13  30.0  1
 NZV  Var_07    OAS  CAQ  CAP  NAO   144.30  30.0  2
 NZV  Var_08    NBD  CAY  SAX  CAW   174.49  30.0  3
 NZV  Var_09    H17  CBE  NBD  CAY    88.31  30.0  3
 NZV  Var_10    CAE  CAD  CAK  OBJ   136.89  30.0  1
 NZV  Var_11    H4   CAA  OAB  NAC  -179.85  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-3  CAP  0.020
 NZV  plan-3  CAQ  0.020
 NZV  plan-3  OAR  0.020
 NZV  plan-3  OAS  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

