# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 09:07:45 2020
#   Inital geometry file: a 58 line input string
#   Ligand name: 7-methyl-2H-1,4-benzothiazin-3(4H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc2NC(=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
 TGX  TGX  7-methyl-2H-1,4-benzothiazin-3(4H)-one  ligand  21  12  .  2021-08-23  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_TGX
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
 TGX  O13   O  O     0  -0.454  -3.5468  -1.0088   0.1090
 TGX  C11   C  C     0   0.517  -2.4347  -0.5407  -0.0404
 TGX  C12   C  CH2   0  -0.707  -2.2018   0.8341  -0.6173
 TGX  N10   N  NH1   0  -0.720  -1.3124  -1.2381   0.2714
 TGX  C7    C  CR6   0   0.418   0.0104  -0.8159   0.1242
 TGX  C3    C  CR6   0  -0.177   0.3403   0.5411   0.1297
 TGX  C9    C  CR16  0  -0.302   1.0304  -1.7535   0.0142
 TGX  C5    C  CR16  0  -0.306   2.3526  -1.3464  -0.0618
 TGX  C2    C  CR6   0   0.094   2.6961   0.0033  -0.0529
 TGX  C6    C  CH3   0  -0.722   4.1246   0.4474  -0.1731
 TGX  C1    C  CR16  0  -0.314   1.6679   0.9367   0.0351
 TGX  S8    S  S2    0   0.086  -0.9410   1.7292   0.3187
 TGX  H121  H  HCH2  0   0.320  -1.9010   0.7529  -1.6650
 TGX  H122  H  HCH2  0   0.321  -3.1229   1.4108  -0.5681
 TGX  H10   H  HNH1  0   0.413  -1.4562  -2.1955   0.5629
 TGX  H9    H  HCR6  0   0.274   0.7886  -2.8095   0.0011
 TGX  H1    H  HCR6  0   0.261   1.9002   1.9957   0.0304
 TGX  H5    H  HCR6  0   0.257   3.1288  -2.0978  -0.1355
 TGX  H61C  H  HCH3  0   0.250   4.3471   0.7831  -1.1878
 TGX  H62C  H  HCH3  0   0.246   4.3450   1.2784   0.4970
 TGX  H63C  H  HCH3  0   0.246   4.8136  -0.3634   0.0601

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
 TGX  O13  C11   double    1.216  0.020  1.216
 TGX  C11  C12   single    1.509  0.020  1.509
 TGX  C11  N10   single    1.358  0.020  1.358
 TGX  C12  S8    single    1.807  0.020  1.807
 TGX  N10  C7    single    1.396  0.020  1.396
 TGX  C7   C3    aromatic  1.397  0.020  1.397
 TGX  C7   C9    aromatic  1.390  0.020  1.390
 TGX  C3   C1    aromatic  1.388  0.020  1.388
 TGX  C3   S8    single    1.758  0.020  1.758
 TGX  C9   C5    aromatic  1.386  0.020  1.386
 TGX  C5   C2    aromatic  1.393  0.020  1.393
 TGX  C2   C6    single    1.501  0.020  1.501
 TGX  C2   C1    aromatic  1.392  0.020  1.392
 TGX  C12  H121  single    0.970  0.020  1.090
 TGX  C12  H122  single    0.970  0.020  1.090
 TGX  N10  H10   single    0.860  0.020  1.020
 TGX  C9   H9    single    0.930  0.020  1.080
 TGX  C1   H1    single    0.930  0.020  1.080
 TGX  C5   H5    single    0.930  0.020  1.080
 TGX  C6   H61C  single    0.970  0.020  1.090
 TGX  C6   H62C  single    0.970  0.020  1.090
 TGX  C6   H63C  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
 TGX  N10   C11  C12   115.35  3.000
 TGX  N10   C11  O13   122.02  3.000
 TGX  C12   C11  O13   122.61  3.000
 TGX  H122  C12  H121  108.40  3.000
 TGX  H122  C12  S8    107.74  3.000
 TGX  H121  C12  S8    109.95  3.000
 TGX  H122  C12  C11   109.57  3.000
 TGX  H121  C12  C11   109.95  3.000
 TGX  S8    C12  C11   111.15  3.000
 TGX  H10   N10  C7    116.83  3.000
 TGX  H10   N10  C11   115.79  3.000
 TGX  C7    N10  C11   127.13  3.000
 TGX  C9    C7   C3    118.85  3.000
 TGX  C9    C7   N10   119.98  3.000
 TGX  C3    C7   N10   121.14  3.000
 TGX  S8    C3   C1    120.78  3.000
 TGX  S8    C3   C7    119.02  3.000
 TGX  C1    C3   C7    120.16  3.000
 TGX  H9    C9   C5    119.91  3.000
 TGX  H9    C9   C7    119.65  3.000
 TGX  C5    C9   C7    120.43  3.000
 TGX  H5    C5   C2    119.74  3.000
 TGX  H5    C5   C9    118.94  3.000
 TGX  C2    C5   C9    121.31  3.000
 TGX  C1    C2   C6    120.66  3.000
 TGX  C1    C2   C5    117.92  3.000
 TGX  C6    C2   C5    121.40  3.000
 TGX  H63C  C6   H62C  107.94  3.000
 TGX  H63C  C6   H61C  107.40  3.000
 TGX  H62C  C6   H61C  107.20  3.000
 TGX  H63C  C6   C2    111.39  3.000
 TGX  H62C  C6   C2    111.64  3.000
 TGX  H61C  C6   C2    111.06  3.000
 TGX  H1    C1   C2    119.77  3.000
 TGX  H1    C1   C3    118.92  3.000
 TGX  C2    C1   C3    121.31  3.000
 TGX  C3    S8   C12    96.78  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
 TGX  CONST_01  C2    C1   C3   C7     0.00   0.0  0
 TGX  CONST_02  C2    C5   C9   C7     0.00   0.0  0
 TGX  CONST_03  C5    C9   C7   C3     0.00   0.0  0
 TGX  CONST_04  C5    C2   C1   C3     0.00   0.0  0
 TGX  CONST_05  C1    C3   C7   C9     0.00   0.0  0
 TGX  CONST_06  C1    C2   C5   C9     0.00   0.0  0
 TGX  CONST_07  C7    N10  C11  C12    0.00   0.0  0
 TGX  CONST_08  C6    C2   C1   C3   180.00   0.0  0
 TGX  CONST_09  C6    C2   C5   C9   180.00   0.0  0
 TGX  CONST_10  C7    N10  C11  O13  180.00   0.0  0
 TGX  CONST_11  H9    C9   C7   N10    0.00   0.0  0
 TGX  CONST_12  H1    C1   C3   C7   180.00   0.0  0
 TGX  CONST_13  H5    C5   C9   C7   180.00   0.0  0
 TGX  CONST_14  H10   N10  C11  C12  180.00   0.0  0
 TGX  Var_01    C3    C7   N10  C11   25.65  30.0  1
 TGX  Var_02    C7    C3   S8   C12  -35.69  30.0  1
 TGX  Var_03    S8    C12  C11  N10  -45.02  30.0  1
 TGX  Var_04    H61C  C6   C2   C5   101.23  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
 TGX  plan-1  O13  0.020
 TGX  plan-1  C11  0.020
 TGX  plan-1  C12  0.020
 TGX  plan-1  N10  0.020
 TGX  plan-1  C7   0.020
 TGX  plan-1  H10  0.020
 TGX  plan-2  N10  0.020
 TGX  plan-2  C7   0.020
 TGX  plan-2  C3   0.020
 TGX  plan-2  C9   0.020
 TGX  plan-2  C5   0.020
 TGX  plan-2  C2   0.020
 TGX  plan-2  C6   0.020
 TGX  plan-2  C1   0.020
 TGX  plan-2  S8   0.020
 TGX  plan-2  H9   0.020
 TGX  plan-2  H1   0.020
 TGX  plan-2  H5   0.020

