# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 17:29:07 2020
#   Inital geometry file: a 61 line input string
#   Ligand name: 3-oxo-3,4-dihydro-2H-1,4-benzothiazine-7-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1ccc2NC(=O)CSc2c1
#
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
 BXW  BXW  '3-oxo-3,4-dihydro-2H-1,4-benzothiazine-7-carboxylic acid'  ligand  20  14  .  2021-08-06  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_BXW
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
 BXW  O19   O  OC    -1  -0.592   4.2697   0.7089   0.1222
 BXW  C20   C  C      0   0.402   3.4529  -0.2295   0.0628
 BXW  C21   C  C      0  -0.100   1.9811   0.1545  -0.0083
 BXW  O22   O  O      0  -0.592   3.7119  -1.4481   0.0532
 BXW  C23   C  C1     0  -0.295   1.5821   1.4889   0.0173
 BXW  C24   C  C1     0  -0.308   0.2438   1.8374  -0.0411
 BXW  C25   C  C1     0  -0.316   0.9977  -0.8245  -0.0905
 BXW  C26   C  C      0  -0.178  -0.3465  -0.4879  -0.1687
 BXW  C27   C  C      0   0.430  -0.7348   0.8535  -0.1486
 BXW  N28   N  NH1    0  -0.720  -2.0752   1.2179  -0.2740
 BXW  C29   C  C      0   0.517  -3.1642   0.4674   0.0371
 BXW  C30   C  CH2    0  -0.705  -2.8698  -0.9040   0.5929
 BXW  S31   S  S2     0   0.081  -1.5766  -1.7298  -0.3612
 BXW  O32   O  O      0  -0.453  -4.2958   0.8915  -0.0952
 BXW  H23   H  H      0   0.252   2.3292   2.2671   0.0908
 BXW  H24   H  H      0   0.270  -0.0491   2.8804  -0.0118
 BXW  H25   H  H      0   0.255   1.2847  -1.8684  -0.0970
 BXW  HN28  H  HNH1   0   0.413  -2.2646   2.1744  -0.5418
 BXW  H30   H  HCH2   0   0.319  -2.5682  -0.8230   1.6404
 BXW  H30A  H  HCH2   0   0.320  -3.7662  -1.5179   0.5396

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
 BXW  O19  C20   deloc     1.246  0.020  1.246
 BXW  O22  C20   deloc     1.246  0.020  1.246
 BXW  C20  C21   single    1.523  0.020  1.523
 BXW  C23  C21   aromatic  1.393  0.020  1.393
 BXW  C21  C25   aromatic  1.390  0.020  1.390
 BXW  C23  C24   aromatic  1.384  0.020  1.384
 BXW  C23  H23   single    0.930  0.020  1.080
 BXW  C24  C27   aromatic  1.392  0.020  1.392
 BXW  C24  H24   single    0.930  0.020  1.080
 BXW  C25  C26   aromatic  1.388  0.020  1.388
 BXW  C25  H25   single    0.930  0.020  1.080
 BXW  C27  C26   aromatic  1.397  0.020  1.397
 BXW  C26  S31   single    1.759  0.020  1.759
 BXW  C27  N28   single    1.395  0.020  1.395
 BXW  N28  C29   single    1.359  0.020  1.359
 BXW  N28  HN28  single    0.860  0.020  1.020
 BXW  C30  C29   single    1.509  0.020  1.509
 BXW  C29  O32   double    1.216  0.020  1.216
 BXW  S31  C30   single    1.807  0.020  1.807
 BXW  C30  H30   single    0.970  0.020  1.090
 BXW  C30  H30A  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
 BXW  O22   C20  C21  116.57  3.000
 BXW  C21   C20  O19  116.49  3.000
 BXW  O22   C20  O19  126.94  3.000
 BXW  C25   C21  C23  118.24  3.000
 BXW  C25   C21  C20  120.59  3.000
 BXW  C23   C21  C20  121.17  3.000
 BXW  H23   C23  C24  119.32  3.000
 BXW  H23   C23  C21  119.52  3.000
 BXW  C24   C23  C21  121.16  3.000
 BXW  H24   C24  C27  119.50  3.000
 BXW  H24   C24  C23  120.16  3.000
 BXW  C27   C24  C23  120.33  3.000
 BXW  H25   C25  C26  119.35  3.000
 BXW  H25   C25  C21  119.47  3.000
 BXW  C26   C25  C21  121.18  3.000
 BXW  S31   C26  C27  119.03  3.000
 BXW  S31   C26  C25  120.82  3.000
 BXW  C27   C26  C25  120.09  3.000
 BXW  N28   C27  C26  121.12  3.000
 BXW  N28   C27  C24  119.86  3.000
 BXW  C26   C27  C24  118.99  3.000
 BXW  HN28  N28  C29  115.66  3.000
 BXW  HN28  N28  C27  116.81  3.000
 BXW  C29   N28  C27  127.26  3.000
 BXW  O32   C29  C30  122.61  3.000
 BXW  O32   C29  N28  121.90  3.000
 BXW  C30   C29  N28  115.47  3.000
 BXW  H30A  C30  H30  108.43  3.000
 BXW  H30A  C30  S31  107.82  3.000
 BXW  H30   C30  S31  110.02  3.000
 BXW  H30A  C30  C29  109.52  3.000
 BXW  H30   C30  C29  109.85  3.000
 BXW  S31   C30  C29  111.14  3.000
 BXW  C30   S31  C26   96.90  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
 BXW  CONST_01  C27   C24  C23  C21     0.00   0.0  0
 BXW  CONST_02  C27   C26  C25  C21     0.00   0.0  0
 BXW  CONST_03  C26   C25  C21  C23     0.00   0.0  0
 BXW  CONST_04  C26   C27  C24  C23     0.00   0.0  0
 BXW  CONST_05  C25   C21  C23  C24     0.00   0.0  0
 BXW  CONST_06  C25   C26  C27  C24     0.00   0.0  0
 BXW  CONST_07  C30   C29  N28  C27     0.00   0.0  0
 BXW  CONST_08  C24   C23  C21  C20   180.00   0.0  0
 BXW  CONST_09  C26   C25  C21  C20   180.00   0.0  0
 BXW  CONST_10  O32   C29  N28  C27   180.00   0.0  0
 BXW  CONST_11  H24   C24  C23  C21   180.00   0.0  0
 BXW  CONST_12  H25   C25  C21  C23   180.00   0.0  0
 BXW  CONST_13  H23   C23  C21  C25   180.00   0.0  0
 BXW  CONST_14  HN28  N28  C29  C30   180.00   0.0  0
 BXW  Var_01    C29   N28  C27  C24  -156.90  30.0  1
 BXW  Var_02    C29   C30  S31  C26    56.70  30.0  1
 BXW  Var_03    S31   C30  C29  N28   -44.83  30.0  1
 BXW  Var_04    C23   C21  C20  O19    -1.13  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
 BXW  plan-1  C27   0.020
 BXW  plan-1  N28   0.020
 BXW  plan-1  C29   0.020
 BXW  plan-1  C30   0.020
 BXW  plan-1  O32   0.020
 BXW  plan-1  HN28  0.020
 BXW  plan-2  C20   0.020
 BXW  plan-2  C21   0.020
 BXW  plan-2  C23   0.020
 BXW  plan-2  C24   0.020
 BXW  plan-2  C25   0.020
 BXW  plan-2  C26   0.020
 BXW  plan-2  C27   0.020
 BXW  plan-2  N28   0.020
 BXW  plan-2  S31   0.020
 BXW  plan-2  H23   0.020
 BXW  plan-2  H24   0.020
 BXW  plan-2  H25   0.020
 BXW  plan-3  O19   0.020
 BXW  plan-3  C20   0.020
 BXW  plan-3  C21   0.020
 BXW  plan-3  O22   0.020

