# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 02:36:47 2020
#   Inital geometry file: a 71 line input string
#   Ligand name: (2R)-2-methyl-N,3-dioxo-3,4-dihydro-2H-1,4-benzothiazine-6-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H]1Sc2ccc(cc2NC1=O)C(=O)NO
#
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
 J38  J38  (2R)-2-methyl-N,3-dioxo-3,4-dihydro-2H-1,4-benzothiazine-6-carboxamide  ligand  26  16  .  2022-07-25  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_J38
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
 J38  C01   C  CH3   0  -0.655   4.7104  -0.2523  -0.4368
 J38  C02   C  CH1   0  -0.536   3.2054  -0.0681  -0.4739
 J38  S03   S  S2    0   0.109   2.4251  -1.4415   0.4316
 J38  C04   C  CR6   0  -0.195   0.7584  -0.9560   0.2149
 J38  C05   C  CR16  0  -0.256  -0.2560  -1.8996   0.1141
 J38  C06   C  CR16  0  -0.296  -1.5778  -1.5057   0.0070
 J38  C07   C  CR6   0  -0.061  -1.9047  -0.1499  -0.0270
 J38  C08   C  C     0   0.531  -3.2981   0.3821  -0.1552
 J38  O09   O  O     0  -0.460  -3.5300   1.5783  -0.1510
 J38  N10   N  NH1   0  -0.401  -4.2735  -0.5456  -0.2339
 J38  O11   O  OH1   0  -0.536  -5.5374  -0.1433  -0.5437
 J38  C12   C  CR16  0  -0.347  -0.8870   0.7925   0.0590
 J38  C13   C  CR6   0   0.483   0.4383   0.4036   0.1962
 J38  N14   N  NH1   0  -0.738   1.4237   1.3712   0.3675
 J38  C15   C  C     0   0.574   2.7575   1.2484   0.1303
 J38  O16   O  O     0  -0.446   3.5272   2.1587   0.3605
 J38  H01   H  HCH3  0   0.255   4.9822  -1.2069  -0.8848
 J38  H01A  H  HCH3  0   0.261   5.2017   0.5335  -1.0068
 J38  H01B  H  HCH3  0   0.246   5.0933  -0.2278   0.5827
 J38  H02   H  HCH1  0   0.332   2.8504  -0.1093  -1.5091
 J38  H05   H  HCR6  0   0.281  -0.0101  -2.9533   0.1242
 J38  H06   H  HCR6  0   0.256  -2.3261  -2.2837  -0.0509
 J38  H12   H  HCR6  0   0.281  -1.1279   1.8477   0.0339
 J38  HN14  H  HNH1  0   0.416   1.1159   2.2884   0.6611
 J38  H10   H  HNH1  0   0.422  -4.1001  -1.5162  -0.4431
 J38  H11   H  HOH1  0   0.480  -6.0130  -0.0859   0.2952

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
 J38  C02  C01   single    1.517  0.020  1.517
 J38  C01  H01   single    0.970  0.020  1.090
 J38  C01  H01A  single    0.970  0.020  1.090
 J38  C01  H01B  single    0.970  0.020  1.090
 J38  C15  C02   single    1.516  0.020  1.516
 J38  C02  S03   single    1.821  0.020  1.821
 J38  C02  H02   single    0.970  0.020  1.090
 J38  C04  S03   single    1.749  0.020  1.749
 J38  C13  C04   aromatic  1.397  0.020  1.397
 J38  C04  C05   aromatic  1.389  0.020  1.389
 J38  C06  C05   aromatic  1.383  0.020  1.383
 J38  C05  H05   single    0.930  0.020  1.080
 J38  C07  C06   aromatic  1.395  0.020  1.395
 J38  C06  H06   single    0.930  0.020  1.080
 J38  C12  C07   aromatic  1.390  0.020  1.390
 J38  C08  C07   single    1.497  0.020  1.497
 J38  O09  C08   double    1.218  0.020  1.218
 J38  C08  N10   single    1.348  0.020  1.348
 J38  O11  N10   single    1.362  0.020  1.362
 J38  C12  C13   aromatic  1.388  0.020  1.388
 J38  C12  H12   single    0.930  0.020  1.080
 J38  N14  C13   single    1.392  0.020  1.392
 J38  N14  C15   single    1.360  0.020  1.360
 J38  N14  HN14  single    0.860  0.020  1.020
 J38  O16  C15   double    1.214  0.020  1.214
 J38  N10  H10   single    0.890  0.020  1.040
 J38  O11  H11   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
 J38  H01B  C01  H01A  108.38  3.000
 J38  H01B  C01  H01   108.48  3.000
 J38  H01A  C01  H01   107.75  3.000
 J38  H01B  C01  C02   111.66  3.000
 J38  H01A  C01  C02   110.34  3.000
 J38  H01   C01  C02   110.13  3.000
 J38  H02   C02  C15   108.28  3.000
 J38  H02   C02  S03   107.62  3.000
 J38  C15   C02  S03   109.28  3.000
 J38  H02   C02  C01   109.89  3.000
 J38  S03   C02  C01   108.75  3.000
 J38  C15   C02  C01   112.88  3.000
 J38  C04   S03  C02    97.90  3.000
 J38  C13   C04  C05   119.52  3.000
 J38  C05   C04  S03   121.08  3.000
 J38  C13   C04  S03   119.35  3.000
 J38  H05   C05  C06   119.68  3.000
 J38  H05   C05  C04   119.66  3.000
 J38  C06   C05  C04   120.66  3.000
 J38  H06   C06  C07   122.41  3.000
 J38  H06   C06  C05   117.43  3.000
 J38  C07   C06  C05   120.17  3.000
 J38  C12   C07  C08   116.48  3.000
 J38  C08   C07  C06   124.44  3.000
 J38  C12   C07  C06   119.08  3.000
 J38  N10   C08  O09   122.54  3.000
 J38  N10   C08  C07   115.71  3.000
 J38  O09   C08  C07   121.72  3.000
 J38  H10   N10  O11   113.38  3.000
 J38  H10   N10  C08   123.38  3.000
 J38  O11   N10  C08   118.77  3.000
 J38  H11   O11  N10   106.08  3.000
 J38  H12   C12  C13   119.20  3.000
 J38  H12   C12  C07   119.77  3.000
 J38  C13   C12  C07   121.02  3.000
 J38  N14   C13  C12   119.57  3.000
 J38  N14   C13  C04   120.85  3.000
 J38  C12   C13  C04   119.53  3.000
 J38  HN14  N14  C15   115.53  3.000
 J38  HN14  N14  C13   116.81  3.000
 J38  C15   N14  C13   127.59  3.000
 J38  O16   C15  N14   121.39  3.000
 J38  O16   C15  C02   122.64  3.000
 J38  N14   C15  C02   115.95  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
 J38  CONST_01  C07   C12  C13  C04    0.00   0.0  0
 J38  CONST_02  C07   C06  C05  C04    0.00   0.0  0
 J38  CONST_03  C12   C13  C04  C05    0.00   0.0  0
 J38  CONST_04  C12   C07  C06  C05    0.00   0.0  0
 J38  CONST_05  C13   C04  C05  C06    0.00   0.0  0
 J38  CONST_06  C13   C12  C07  C06    0.00   0.0  0
 J38  CONST_07  C13   N14  C15  C02    0.00   0.0  0
 J38  CONST_08  C08   C07  C06  C05  180.00   0.0  0
 J38  CONST_09  C13   C12  C07  C08  180.00   0.0  0
 J38  CONST_10  O16   C15  N14  C13  180.00   0.0  0
 J38  CONST_11  H05   C05  C04  S03    0.00   0.0  0
 J38  CONST_12  H12   C12  C13  C04  180.00   0.0  0
 J38  CONST_13  H06   C06  C05  C04  180.00   0.0  0
 J38  CONST_14  HN14  N14  C15  C02  180.00   0.0  0
 J38  CONST_15  O11   N10  C08  C07  180.00   0.0  0
 J38  CONST_17  O11   N10  C08  O09    0.00   0.0  0
 J38  Var_01    C13   C04  S03  C02  -34.68  30.0  1
 J38  Var_02    C15   N14  C13  C04   23.66  30.0  1
 J38  Var_03    O09   C08  C07  C06  178.40  30.0  2

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
 J38  chir_01  C02  C01  C15  S03  positiv

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
 J38  plan-1  C07   0.020
 J38  plan-1  C08   0.020
 J38  plan-1  O09   0.020
 J38  plan-1  N10   0.020
 J38  plan-1  O11   0.020
 J38  plan-1  H10   0.020
 J38  plan-2  S03   0.020
 J38  plan-2  C04   0.020
 J38  plan-2  C05   0.020
 J38  plan-2  C06   0.020
 J38  plan-2  C07   0.020
 J38  plan-2  C08   0.020
 J38  plan-2  C12   0.020
 J38  plan-2  C13   0.020
 J38  plan-2  N14   0.020
 J38  plan-2  H05   0.020
 J38  plan-2  H06   0.020
 J38  plan-2  H12   0.020
 J38  plan-3  C02   0.020
 J38  plan-3  C13   0.020
 J38  plan-3  N14   0.020
 J38  plan-3  C15   0.020
 J38  plan-3  O16   0.020
 J38  plan-3  HN14  0.020

