# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr  3 18:01:53 2020
#   Inital geometry file: a 55 line input string
#   Ligand name: 2H-1,4-benzothiazin-3-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC1=Nc2ccccc2SC1
#
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
 4JT  4JT  2H-1,4-benzothiazin-3-amine  ligand  19  11  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_4JT
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
 4JT  C10  C  CR16  0  -0.257   2.7965   1.1149   0.1384
 4JT  C11  C  CR16  0  -0.274   3.0089  -0.2584   0.0780
 4JT  C8   C  CR16  0  -0.320   1.5121   1.6259   0.0646
 4JT  C9   C  CR16  0  -0.270   1.9217  -1.1112  -0.0341
 4JT  C4   C  CR66  0   0.305   0.3984   0.7888  -0.0711
 4JT  C5   C  CR66  0  -0.201   0.6308  -0.5987  -0.1009
 4JT  C3   C  CR6   0   0.453  -1.9185   0.7150   0.0356
 4JT  C6   C  C     0  -0.676  -1.9141  -0.6609   0.6475
 4JT  N1   N  N     0  -0.488  -0.8433   1.3737  -0.2334
 4JT  N7   N  NH2   0  -0.800  -3.1192   1.2533  -0.1961
 4JT  S2   S  S2    0   0.076  -0.7443  -1.6820  -0.2719
 4JT  H1   H  HCR6  0   0.253   3.6357   1.7909   0.2394
 4JT  H2   H  HCR6  0   0.253   4.0109  -0.6636   0.1287
 4JT  H3   H  HCR6  0   0.248   1.3468   2.6959   0.0965
 4JT  H4   H  HCR6  0   0.261   2.0727  -2.1836  -0.0608
 4JT  H5   H  H     0   0.314  -1.6216  -0.6051   1.6983
 4JT  H6   H  H     0   0.311  -2.8886  -1.1418   0.5884
 4JT  H7   H  HNH2  0   0.400  -3.1935   2.1781  -0.5861
 4JT  H8   H  HNH2  0   0.412  -3.9690   0.7684   0.0284

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
 4JT  N7   C3   single    1.336  0.020  1.336
 4JT  C3   N1   double    1.289  0.020  1.289
 4JT  C3   C6   single    1.506  0.020  1.506
 4JT  N1   C4   single    1.382  0.020  1.382
 4JT  S2   C6   single    1.805  0.020  1.805
 4JT  S2   C5   single    1.759  0.020  1.759
 4JT  C4   C5   aromatic  1.407  0.020  1.407
 4JT  C4   C8   aromatic  1.400  0.020  1.400
 4JT  C5   C9   aromatic  1.391  0.020  1.391
 4JT  C8   C10  aromatic  1.384  0.020  1.384
 4JT  C9   C11  aromatic  1.386  0.020  1.386
 4JT  C10  C11  aromatic  1.391  0.020  1.391
 4JT  C10  H1   single    0.930  0.020  1.080
 4JT  C11  H2   single    0.930  0.020  1.080
 4JT  C8   H3   single    0.930  0.020  1.080
 4JT  C9   H4   single    0.930  0.020  1.080
 4JT  C6   H5   single    0.970  0.020  1.090
 4JT  C6   H6   single    0.970  0.020  1.090
 4JT  N7   H7   single    0.860  0.020  1.020
 4JT  N7   H8   single    0.860  0.020  1.020

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
 4JT  H1  C10  C8   119.60  3.000
 4JT  H1  C10  C11  120.15  3.000
 4JT  C8  C10  C11  120.25  3.000
 4JT  H2  C11  C9   119.98  3.000
 4JT  H2  C11  C10  120.61  3.000
 4JT  C9  C11  C10  119.41  3.000
 4JT  H3  C8   C4   118.18  3.000
 4JT  H3  C8   C10  120.31  3.000
 4JT  C4  C8   C10  121.51  3.000
 4JT  H4  C9   C5   119.55  3.000
 4JT  H4  C9   C11  120.11  3.000
 4JT  C5  C9   C11  120.34  3.000
 4JT  N1  C4   C5   124.28  3.000
 4JT  C5  C4   C8   117.41  3.000
 4JT  N1  C4   C8   118.23  3.000
 4JT  S2  C5   C4   118.70  3.000
 4JT  C4  C5   C9   121.05  3.000
 4JT  S2  C5   C9   120.23  3.000
 4JT  N7  C3   N1   120.49  3.000
 4JT  N1  C3   C6   123.31  3.000
 4JT  N7  C3   C6   116.18  3.000
 4JT  H6  C6   H5   108.33  3.000
 4JT  H6  C6   S2   107.63  3.000
 4JT  H5  C6   S2   110.21  3.000
 4JT  H6  C6   C3   112.28  3.000
 4JT  H5  C6   C3   110.18  3.000
 4JT  S2  C6   C3   108.17  3.000
 4JT  C3  N1   C4   120.56  3.000
 4JT  H8  N7   H7   117.91  3.000
 4JT  H8  N7   C3   121.82  3.000
 4JT  H7  N7   C3   120.25  3.000
 4JT  C6  S2   C5    96.24  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
 4JT  CONST_01  C5  C4   C8   C10    0.00   0.0  0
 4JT  CONST_02  C5  C9   C11  C10    0.00   0.0  0
 4JT  CONST_03  C4  C5   C9   C11    0.00   0.0  0
 4JT  CONST_04  C4  C8   C10  C11    0.00   0.0  0
 4JT  CONST_05  C9  C5   C4   C8     0.00   0.0  0
 4JT  CONST_06  C9  C11  C10  C8     0.00   0.0  0
 4JT  CONST_07  C6  C3   N1   C4     0.00   0.0  0
 4JT  CONST_08  N7  C3   N1   C4   180.00   0.0  0
 4JT  CONST_09  H4  C9   C11  C10  180.00   0.0  0
 4JT  CONST_10  H3  C8   C10  C11  180.00   0.0  0
 4JT  CONST_11  H2  C11  C10  C8   180.00   0.0  0
 4JT  CONST_12  H1  C10  C11  C9   180.00   0.0  0
 4JT  CONST_13  H7  N7   C3   C6   180.00   0.0  0
 4JT  CONST_14  H8  N7   C3   C6     0.00   0.0  0
 4JT  Var_01    C3  C6   S2   C5    54.02  30.0  1
 4JT  Var_02    S2  C6   C3   N1   -48.21  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
 4JT  plan-1  C4   0.020
 4JT  plan-1  C3   0.020
 4JT  plan-1  C6   0.020
 4JT  plan-1  N1   0.020
 4JT  plan-1  N7   0.020
 4JT  plan-1  H7   0.020
 4JT  plan-1  H8   0.020
 4JT  plan-2  C10  0.020
 4JT  plan-2  C11  0.020
 4JT  plan-2  C8   0.020
 4JT  plan-2  C9   0.020
 4JT  plan-2  C4   0.020
 4JT  plan-2  C5   0.020
 4JT  plan-2  N1   0.020
 4JT  plan-2  S2   0.020
 4JT  plan-2  H1   0.020
 4JT  plan-2  H2   0.020
 4JT  plan-2  H3   0.020
 4JT  plan-2  H4   0.020

