# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 02:59:09 2020
#   Inital geometry file: a 73 line input string
#   Ligand name: 6~{H}-benzo[c][1,2]benzothiazine 5,5-dioxide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=[S]1(=O)Nc2ccccc2c3ccccc13
#
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
 5VJ  5VJ  '6~{H}-benzo[c][1,2]benzothiazine 5,5-dioxide'  ligand  25  16  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_5VJ
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
 5VJ  OAA  O  OS    0  -0.636   0.5510  -1.7871  -1.5887
 5VJ  SAP  S  S     0   1.362   0.8523  -1.5456  -0.1880
 5VJ  OAB  O  OS    0  -0.644   1.7751  -2.4429   0.4825
 5VJ  CAO  C  CR6   0  -0.308   1.3368   0.1314   0.0025
 5VJ  CAJ  C  CR16  0  -0.235   2.6898   0.4287   0.0706
 5VJ  CAF  C  CR16  0  -0.263   3.0818   1.7539   0.1412
 5VJ  CAE  C  CR16  0  -0.216   2.1165   2.7541   0.1521
 5VJ  CAI  C  CR16  0  -0.332   0.7698   2.4394   0.0973
 5VJ  CAN  C  CR6   0   0.281   0.3397   1.1131   0.0097
 5VJ  CAM  C  CR6   0   0.053  -1.0840   0.7534  -0.0142
 5VJ  CAH  C  CR16  0  -0.334  -2.0715   1.6749  -0.3719
 5VJ  CAD  C  CR16  0  -0.247  -3.4142   1.3511  -0.3157
 5VJ  CAC  C  CR16  0  -0.259  -3.8004   0.0810   0.0981
 5VJ  CAG  C  CR16  0  -0.309  -2.8439  -0.8626   0.4256
 5VJ  CAL  C  CR6   0   0.304  -1.4937  -0.5345   0.3640
 5VJ  NAK  N  NC1   0  -0.841  -0.5268  -1.4784   0.7302
 5VJ  H1   H  HCR6  0   0.287   3.4301  -0.3599   0.0705
 5VJ  H2   H  HCR6  0   0.277   4.1323   2.0034   0.1965
 5VJ  H3   H  HCR6  0   0.276   2.4148   3.7917   0.2199
 5VJ  H4   H  HCR6  0   0.271   0.0450   3.2401   0.1454
 5VJ  H5   H  HCR6  0   0.265  -1.7854   2.6617  -0.7098
 5VJ  H6   H  HCR6  0   0.265  -4.1579   2.0843  -0.5966
 5VJ  H7   H  HCR6  0   0.270  -4.8485  -0.1820   0.1489
 5VJ  H8   H  HCR6  0   0.279  -3.1387  -1.8595   0.7281
 5VJ  H9   H  HNC1  0   0.436  -0.8636  -2.3863   1.0356

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
 5VJ  OAA  SAP  double    1.453  0.020  1.453
 5VJ  CAC  CAG  aromatic  1.383  0.020  1.383
 5VJ  CAC  CAD  aromatic  1.391  0.020  1.391
 5VJ  CAG  CAL  aromatic  1.391  0.020  1.391
 5VJ  CAD  CAH  aromatic  1.382  0.020  1.382
 5VJ  CAL  NAK  single    1.400  0.020  1.400
 5VJ  CAL  CAM  aromatic  1.403  0.020  1.403
 5VJ  NAK  SAP  single    1.658  0.020  1.658
 5VJ  CAH  CAM  aromatic  1.397  0.020  1.397
 5VJ  CAM  CAN  aromatic  1.469  0.020  1.469
 5VJ  SAP  CAO  single    1.756  0.020  1.756
 5VJ  SAP  OAB  double    1.451  0.020  1.451
 5VJ  CAN  CAO  aromatic  1.399  0.020  1.399
 5VJ  CAN  CAI  aromatic  1.397  0.020  1.397
 5VJ  CAO  CAJ  aromatic  1.387  0.020  1.387
 5VJ  CAI  CAE  aromatic  1.384  0.020  1.384
 5VJ  CAJ  CAF  aromatic  1.384  0.020  1.384
 5VJ  CAE  CAF  aromatic  1.390  0.020  1.390
 5VJ  CAJ  H1   single    0.930  0.020  1.080
 5VJ  CAF  H2   single    0.930  0.020  1.080
 5VJ  CAE  H3   single    0.930  0.020  1.080
 5VJ  CAI  H4   single    0.930  0.020  1.080
 5VJ  CAH  H5   single    0.930  0.020  1.080
 5VJ  CAD  H6   single    0.930  0.020  1.080
 5VJ  CAC  H7   single    0.930  0.020  1.080
 5VJ  CAG  H8   single    0.930  0.020  1.080
 5VJ  NAK  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
 5VJ  NAK  SAP  CAO   97.51  3.000
 5VJ  CAO  SAP  OAB  111.40  3.000
 5VJ  NAK  SAP  OAB  107.34  3.000
 5VJ  OAB  SAP  OAA  118.33  3.000
 5VJ  CAO  SAP  OAA  108.69  3.000
 5VJ  NAK  SAP  OAA  111.60  3.000
 5VJ  CAN  CAO  CAJ  122.99  3.000
 5VJ  CAJ  CAO  SAP  118.63  3.000
 5VJ  CAN  CAO  SAP  118.30  3.000
 5VJ  H1   CAJ  CAF  120.29  3.000
 5VJ  H1   CAJ  CAO  120.76  3.000
 5VJ  CAF  CAJ  CAO  118.96  3.000
 5VJ  H2   CAF  CAE  120.55  3.000
 5VJ  H2   CAF  CAJ  119.92  3.000
 5VJ  CAE  CAF  CAJ  119.52  3.000
 5VJ  H3   CAE  CAI  119.26  3.000
 5VJ  H3   CAE  CAF  119.95  3.000
 5VJ  CAI  CAE  CAF  120.79  3.000
 5VJ  H4   CAI  CAN  119.97  3.000
 5VJ  H4   CAI  CAE  118.83  3.000
 5VJ  CAN  CAI  CAE  121.18  3.000
 5VJ  CAM  CAN  CAI  122.13  3.000
 5VJ  CAI  CAN  CAO  116.56  3.000
 5VJ  CAM  CAN  CAO  121.26  3.000
 5VJ  CAL  CAM  CAH  117.90  3.000
 5VJ  CAH  CAM  CAN  121.86  3.000
 5VJ  CAL  CAM  CAN  120.22  3.000
 5VJ  H5   CAH  CAD  118.91  3.000
 5VJ  H5   CAH  CAM  119.65  3.000
 5VJ  CAD  CAH  CAM  121.44  3.000
 5VJ  H6   CAD  CAC  120.36  3.000
 5VJ  H6   CAD  CAH  119.91  3.000
 5VJ  CAC  CAD  CAH  119.73  3.000
 5VJ  H7   CAC  CAG  119.55  3.000
 5VJ  H7   CAC  CAD  120.34  3.000
 5VJ  CAG  CAC  CAD  120.10  3.000
 5VJ  H8   CAG  CAL  119.60  3.000
 5VJ  H8   CAG  CAC  120.40  3.000
 5VJ  CAL  CAG  CAC  120.00  3.000
 5VJ  NAK  CAL  CAG  119.99  3.000
 5VJ  NAK  CAL  CAM  119.18  3.000
 5VJ  CAG  CAL  CAM  120.79  3.000
 5VJ  H9   NAK  CAL  116.90  3.000
 5VJ  H9   NAK  SAP  113.96  3.000
 5VJ  CAL  NAK  SAP  117.19  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
 5VJ  CONST_03  CAE  CAI  CAN  CAO    0.00   0.0  0
 5VJ  CONST_04  CAE  CAF  CAJ  CAO    0.00   0.0  0
 5VJ  CONST_05  CAM  CAN  CAO  CAJ  180.00   0.0  0
 5VJ  CONST_06  CAI  CAN  CAO  CAJ    0.00   0.0  0
 5VJ  CONST_07  CAI  CAE  CAF  CAJ    0.00   0.0  0
 5VJ  CONST_08  CAN  CAO  CAJ  CAF    0.00   0.0  0
 5VJ  CONST_09  CAN  CAI  CAE  CAF    0.00   0.0  0
 5VJ  CONST_10  CAM  CAN  CAI  CAE  180.00   0.0  0
 5VJ  CONST_13  CAG  CAL  CAM  CAN  180.00   0.0  0
 5VJ  CONST_14  CAD  CAH  CAM  CAN  180.00   0.0  0
 5VJ  CONST_15  CAC  CAG  CAL  CAM    0.00   0.0  0
 5VJ  CONST_16  CAC  CAD  CAH  CAM    0.00   0.0  0
 5VJ  CONST_17  CAG  CAC  CAD  CAH    0.00   0.0  0
 5VJ  CONST_18  CAG  CAL  CAM  CAH    0.00   0.0  0
 5VJ  CONST_19  CAL  CAG  CAC  CAD    0.00   0.0  0
 5VJ  CONST_20  CAL  CAM  CAH  CAD    0.00   0.0  0
 5VJ  CONST_21  H1   CAJ  CAO  SAP    0.00   0.0  0
 5VJ  CONST_22  H4   CAI  CAN  CAO  180.00   0.0  0
 5VJ  CONST_23  H2   CAF  CAJ  CAO  180.00   0.0  0
 5VJ  CONST_24  H3   CAE  CAF  CAJ  180.00   0.0  0
 5VJ  CONST_25  H5   CAH  CAM  CAN    0.00   0.0  0
 5VJ  CONST_26  H8   CAG  CAL  CAM  180.00   0.0  0
 5VJ  CONST_27  H6   CAD  CAH  CAM  180.00   0.0  0
 5VJ  CONST_28  H7   CAC  CAD  CAH  180.00   0.0  0
 5VJ  Var_01    CAG  CAL  NAK  SAP  140.44  30.0  1
 5VJ  Var_02    CAL  NAK  SAP  CAO   56.66  30.0  1
 5VJ  Var_03    NAK  SAP  CAO  CAJ  145.00  30.0  1

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
 5VJ  plan-1  SAP  0.020
 5VJ  plan-1  CAL  0.020
 5VJ  plan-1  NAK  0.020
 5VJ  plan-1  H9   0.020
 5VJ  plan-2  SAP  0.020
 5VJ  plan-2  CAO  0.020
 5VJ  plan-2  CAJ  0.020
 5VJ  plan-2  CAF  0.020
 5VJ  plan-2  CAE  0.020
 5VJ  plan-2  CAI  0.020
 5VJ  plan-2  CAN  0.020
 5VJ  plan-2  CAM  0.020
 5VJ  plan-2  H1   0.020
 5VJ  plan-2  H2   0.020
 5VJ  plan-2  H3   0.020
 5VJ  plan-2  H4   0.020
 5VJ  plan-3  CAN  0.020
 5VJ  plan-3  CAM  0.020
 5VJ  plan-3  CAH  0.020
 5VJ  plan-3  CAD  0.020
 5VJ  plan-3  CAC  0.020
 5VJ  plan-3  CAG  0.020
 5VJ  plan-3  CAL  0.020
 5VJ  plan-3  NAK  0.020
 5VJ  plan-3  H5   0.020
 5VJ  plan-3  H6   0.020
 5VJ  plan-3  H7   0.020
 5VJ  plan-3  H8   0.020

