# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 07:21:45 2020
#   Inital geometry file: a 99 line input string
#   Ligand name: 4-hydroxy-2-methyl-N-(5-methyl-1,2-oxazol-3-yl)-2H-1,2-benzothiazine-3-carboxamide 1,1-dioxide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1C(=C(O)c2ccccc2[S]1(=O)=O)C(=O)Nc3cc(C)on3
#
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
 ICD  ICD  '4-hydroxy-2-methyl-N-(5-methyl-1,2-oxazol-3-yl)-2H-1,2-benzothiazine-3-carboxamide 1,1-dioxide'  ligand  36  23  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_ICD
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
 ICD  CAA   C  CR66  0   0.120   2.5554  -1.1655  -0.0738
 ICD  CAB   C  CR66  0  -0.257   2.9574   0.1128   0.3272
 ICD  CAC   C  CR6   0   0.397   1.1292  -1.5407  -0.0949
 ICD  CAD   C  CR16  0  -0.312   3.5437  -2.0610  -0.4760
 ICD  SAE   S  S     0   1.377   1.6774   1.2240   0.8127
 ICD  CAF   C  CR16  0  -0.240   4.2824   0.5027   0.3330
 ICD  CAG   C  CR6   0  -0.052   0.1553  -0.5991  -0.1837
 ICD  OAH   O  OH1   0  -0.572   0.8241  -2.8296  -0.0176
 ICD  CAI   C  CR16  0  -0.218   4.8791  -1.6851  -0.4621
 ICD  NAJ   N  NR6   0  -0.653   0.5037   0.7785  -0.2735
 ICD  OAK   O  OS    0  -0.630   2.0814   2.5866   0.5300
 ICD  OAL   O  OS    0  -0.628   1.2118   0.8657   2.1359
 ICD  CAM   C  CR16  0  -0.245   5.2512  -0.4114  -0.0586
 ICD  CAN   C  C     0   0.564  -1.2896  -0.9084  -0.1648
 ICD  CAO   C  CH3   0  -0.538   0.5942   1.3340  -1.6295
 ICD  NAP   N  NH1   0  -0.749  -2.0662   0.1897   0.0741
 ICD  OAQ   O  O     0  -0.444  -1.7473  -2.0206  -0.3403
 ICD  CAR   C  CR5   0   0.500  -3.4406   0.2121   0.1197
 ICD  NAS   N  N     0  -0.221  -4.0268   1.3533   0.3647
 ICD  CAT   C  CR15  0  -0.521  -4.3860  -0.8321  -0.0614
 ICD  OAU   O  O     0  -0.338  -5.3657   1.0908   0.3507
 ICD  CAV   C  CR5   0   0.440  -5.5751  -0.2025   0.0982
 ICD  CAW   C  CH3   0  -0.748  -6.9742  -0.6804   0.0427
 ICD  HAD   H  HCR6  0   0.286   3.2869  -3.0503  -0.8324
 ICD  HAF   H  HCR6  0   0.292   4.5637   1.5009   0.6398
 ICD  HAH   H  HOH1  0   0.494   1.5644  -3.3486   0.3213
 ICD  HAI   H  HCR6  0   0.285   5.6321  -2.3923  -0.7818
 ICD  HAM   H  HCR6  0   0.286   6.2933  -0.1235  -0.0555
 ICD  HAO   H  HCH3  0   0.253   1.4614   0.9570  -2.1760
 ICD  HAOA  H  HCH3  0   0.274  -0.3048   1.0388  -2.1655
 ICD  HAOB  H  HCH3  0   0.275   0.6233   2.4186  -1.5925
 ICD  HNAP  H  HNH1  0   0.423  -1.5946   1.0642   0.2641
 ICD  HAT   H  HCR5  0   0.289  -4.2182  -1.8717  -0.2695
 ICD  HAW   H  HCH3  0   0.271  -7.4934  -0.4919   0.9829
 ICD  HAWA  H  HCH3  0   0.271  -7.5303  -0.1799  -0.7508
 ICD  HAWB  H  HCH3  0   0.269  -6.9929  -1.7501  -0.1498

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
 ICD  CAD  CAA   aromatic  1.393  0.020  1.393
 ICD  CAB  CAA   aromatic  1.399  0.020  1.399
 ICD  CAA  CAC   single    1.475  0.020  1.475
 ICD  CAF  CAB   aromatic  1.381  0.020  1.381
 ICD  CAB  SAE   single    1.763  0.020  1.763
 ICD  CAC  OAH   single    1.327  0.020  1.327
 ICD  CAC  CAG   double    1.358  0.020  1.358
 ICD  CAI  CAD   aromatic  1.387  0.020  1.387
 ICD  CAD  HAD   single    0.930  0.020  1.080
 ICD  OAL  SAE   double    1.448  0.020  1.448
 ICD  OAK  SAE   double    1.449  0.020  1.449
 ICD  SAE  NAJ   single    1.660  0.020  1.660
 ICD  CAM  CAF   aromatic  1.388  0.020  1.388
 ICD  CAF  HAF   single    0.930  0.020  1.080
 ICD  CAG  NAJ   single    1.424  0.020  1.424
 ICD  CAG  CAN   single    1.478  0.020  1.478
 ICD  OAH  HAH   single    0.850  0.020  0.980
 ICD  CAM  CAI   aromatic  1.387  0.020  1.387
 ICD  CAI  HAI   single    0.930  0.020  1.080
 ICD  NAJ  CAO   single    1.468  0.020  1.468
 ICD  CAM  HAM   single    0.930  0.020  1.080
 ICD  NAP  CAN   single    1.366  0.020  1.366
 ICD  CAN  OAQ   double    1.215  0.020  1.215
 ICD  CAO  HAO   single    0.970  0.020  1.090
 ICD  CAO  HAOA  single    0.970  0.020  1.090
 ICD  CAO  HAOB  single    0.970  0.020  1.090
 ICD  NAP  CAR   single    1.375  0.020  1.375
 ICD  NAP  HNAP  single    0.860  0.020  1.020
 ICD  NAS  CAR   aromatic  1.306  0.020  1.306
 ICD  CAR  CAT   aromatic  1.420  0.020  1.420
 ICD  NAS  OAU   aromatic  1.365  0.020  1.365
 ICD  CAT  CAV   aromatic  1.355  0.020  1.355
 ICD  CAT  HAT   single    0.930  0.020  1.080
 ICD  OAU  CAV   aromatic  1.334  0.020  1.334
 ICD  CAV  CAW   single    1.480  0.020  1.480
 ICD  CAW  HAW   single    0.970  0.020  1.090
 ICD  CAW  HAWA  single    0.970  0.020  1.090
 ICD  CAW  HAWB  single    0.970  0.020  1.090

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
 ICD  CAD   CAA  CAC   121.23  3.000
 ICD  CAC   CAA  CAB   120.96  3.000
 ICD  CAD   CAA  CAB   117.80  3.000
 ICD  CAF   CAB  SAE   121.15  3.000
 ICD  SAE   CAB  CAA   116.51  3.000
 ICD  CAF   CAB  CAA   122.34  3.000
 ICD  OAH   CAC  CAG   120.84  3.000
 ICD  CAG   CAC  CAA   121.21  3.000
 ICD  OAH   CAC  CAA   117.95  3.000
 ICD  HAD   CAD  CAI   118.64  3.000
 ICD  HAD   CAD  CAA   120.94  3.000
 ICD  CAI   CAD  CAA   120.39  3.000
 ICD  OAL   SAE  OAK   120.05  3.000
 ICD  OAK   SAE  NAJ   108.77  3.000
 ICD  OAL   SAE  NAJ   107.71  3.000
 ICD  NAJ   SAE  CAB    99.44  3.000
 ICD  OAK   SAE  CAB   109.66  3.000
 ICD  OAL   SAE  CAB   109.22  3.000
 ICD  HAF   CAF  CAM   120.41  3.000
 ICD  HAF   CAF  CAB   120.75  3.000
 ICD  CAM   CAF  CAB   118.84  3.000
 ICD  CAN   CAG  NAJ   116.27  3.000
 ICD  CAN   CAG  CAC   123.74  3.000
 ICD  NAJ   CAG  CAC   119.98  3.000
 ICD  HAH   OAH  CAC   111.48  3.000
 ICD  HAI   CAI  CAM   119.99  3.000
 ICD  HAI   CAI  CAD   119.34  3.000
 ICD  CAM   CAI  CAD   120.66  3.000
 ICD  CAO   NAJ  CAG   116.06  3.000
 ICD  CAO   NAJ  SAE   117.34  3.000
 ICD  CAG   NAJ  SAE   113.04  3.000
 ICD  HAM   CAM  CAI   120.26  3.000
 ICD  HAM   CAM  CAF   119.77  3.000
 ICD  CAI   CAM  CAF   119.97  3.000
 ICD  OAQ   CAN  NAP   123.14  3.000
 ICD  OAQ   CAN  CAG   123.91  3.000
 ICD  NAP   CAN  CAG   112.95  3.000
 ICD  HAOB  CAO  HAOA  108.07  3.000
 ICD  HAOB  CAO  HAO   109.92  3.000
 ICD  HAOA  CAO  HAO   108.42  3.000
 ICD  HAOB  CAO  NAJ   110.37  3.000
 ICD  HAOA  CAO  NAJ   107.55  3.000
 ICD  HAO   CAO  NAJ   112.36  3.000
 ICD  HNAP  NAP  CAR   116.46  3.000
 ICD  HNAP  NAP  CAN   117.56  3.000
 ICD  CAR   NAP  CAN   125.95  3.000
 ICD  CAT   CAR  NAS   111.57  3.000
 ICD  CAT   CAR  NAP   130.47  3.000
 ICD  NAS   CAR  NAP   117.96  3.000
 ICD  OAU   NAS  CAR   105.68  3.000
 ICD  HAT   CAT  CAV   127.59  3.000
 ICD  HAT   CAT  CAR   129.26  3.000
 ICD  CAV   CAT  CAR   103.15  3.000
 ICD  CAV   OAU  NAS   110.02  3.000
 ICD  CAW   CAV  OAU   117.94  3.000
 ICD  CAW   CAV  CAT   132.49  3.000
 ICD  OAU   CAV  CAT   109.57  3.000
 ICD  HAWB  CAW  HAWA  108.30  3.000
 ICD  HAWB  CAW  HAW   108.34  3.000
 ICD  HAWA  CAW  HAW   107.77  3.000
 ICD  HAWB  CAW  CAV   109.92  3.000
 ICD  HAWA  CAW  CAV   111.17  3.000
 ICD  HAW   CAW  CAV   111.23  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
 ICD  CONST_01  CAM   CAI  CAD  CAA    0.00   0.0  0
 ICD  CONST_02  CAM   CAF  CAB  CAA    0.00   0.0  0
 ICD  CONST_03  CAI   CAD  CAA  CAB    0.00   0.0  0
 ICD  CONST_04  CAI   CAM  CAF  CAB    0.00   0.0  0
 ICD  CONST_05  CAF   CAB  CAA  CAD    0.00   0.0  0
 ICD  CONST_06  CAF   CAM  CAI  CAD    0.00   0.0  0
 ICD  CONST_07  CAV   OAU  NAS  CAR    0.00   0.0  0
 ICD  CONST_08  OAU   CAV  CAT  CAR    0.00   0.0  0
 ICD  CONST_09  CAV   CAT  CAR  NAS    0.00   0.0  0
 ICD  CONST_10  CAT   CAV  OAU  NAS    0.00   0.0  0
 ICD  CONST_11  OAU   NAS  CAR  CAT    0.00   0.0  0
 ICD  CONST_12  OAU   NAS  CAR  NAP  180.00   0.0  0
 ICD  CONST_13  CAV   CAT  CAR  NAP  180.00   0.0  0
 ICD  CONST_14  CAW   CAV  CAT  CAR  180.00   0.0  0
 ICD  CONST_15  CAW   CAV  OAU  NAS  180.00   0.0  0
 ICD  CONST_16  HAI   CAI  CAD  CAA  180.00   0.0  0
 ICD  CONST_17  HAF   CAF  CAB  CAA  180.00   0.0  0
 ICD  CONST_18  HAD   CAD  CAA  CAB  180.00   0.0  0
 ICD  CONST_19  HAM   CAM  CAF  CAB  180.00   0.0  0
 ICD  CONST_20  HAT   CAT  CAR  NAS  180.00   0.0  0
 ICD  CONST_21  CAR   NAP  CAN  CAG  180.00   0.0  0
 ICD  CONST_22  NAS   CAR  NAP  CAN  180.00   0.0  0
 ICD  CONST_23  CAT   CAR  NAP  CAN    0.00   0.0  0
 ICD  CONST_24  HNAP  NAP  CAR  NAS    0.00   0.0  0
 ICD  CONST_25  CAR   NAP  CAN  OAQ    0.00   0.0  0
 ICD  Var_01    NAJ   SAE  CAB  CAA  -36.54  30.0  1
 ICD  Var_02    NAJ   CAG  CAC  CAA    0.69  30.0  1
 ICD  Var_03    CAG   CAC  CAA  CAB   22.91  30.0  1
 ICD  Var_04    CAG   NAJ  SAE  CAB   58.15  30.0  1
 ICD  Var_05    SAE   NAJ  CAG  CAC  -45.42  30.0  1
 ICD  Var_06    NAP   CAN  CAG  CAC  164.36  30.0  2
 ICD  Var_07    HAO   CAO  NAJ  SAE   67.37  30.0  3
 ICD  Var_08    HAW   CAW  CAV  CAT  121.11  30.0  2

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
 ICD  plan-1  NAP   0.020
 ICD  plan-1  CAR   0.020
 ICD  plan-1  NAS   0.020
 ICD  plan-1  CAT   0.020
 ICD  plan-1  OAU   0.020
 ICD  plan-1  CAV   0.020
 ICD  plan-1  CAW   0.020
 ICD  plan-1  HAT   0.020
 ICD  plan-2  CAA   0.020
 ICD  plan-2  CAB   0.020
 ICD  plan-2  CAC   0.020
 ICD  plan-2  CAD   0.020
 ICD  plan-2  SAE   0.020
 ICD  plan-2  CAF   0.020
 ICD  plan-2  CAI   0.020
 ICD  plan-2  CAM   0.020
 ICD  plan-2  HAD   0.020
 ICD  plan-2  HAF   0.020
 ICD  plan-2  HAI   0.020
 ICD  plan-2  HAM   0.020
 ICD  plan-3  CAG   0.020
 ICD  plan-3  CAN   0.020
 ICD  plan-3  NAP   0.020
 ICD  plan-3  OAQ   0.020
 ICD  plan-3  CAR   0.020
 ICD  plan-3  HNAP  0.020
 ICD  plan-4  SAE   0.020
 ICD  plan-4  CAG   0.020
 ICD  plan-4  NAJ   0.020
 ICD  plan-4  CAO   0.020

