# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 04:31:23 2020
#   Inital geometry file: a 94 line input string
#   Ligand name: 8-(oxidanylamino)-2-piperidin-1-yl-6-(trifluoromethyl)-1,3-benzothiazin-4-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: ONc1cc(cc2C(=O)N=C(Sc12)N3CCCCC3)C(F)(F)F
#
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
 G1T  G1T  8-(oxidanylamino)-2-piperidin-1-yl-6-(trifluoromethyl)-1,3-benzothiazin-4-one  ligand  37  23  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_G1T
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
 G1T  N1   N  N     0  -0.489  -1.7778   1.4842  -0.4216
 G1T  N3   N  NH1   0  -0.421   0.9045  -2.8866   0.1787
 G1T  C4   C  CR66  0   0.019   0.5722   0.7674  -0.1255
 G1T  C5   C  CR66  0  -0.218   0.2610  -0.5803  -0.0440
 G1T  C6   C  CR6   0   0.335   1.2760  -1.5500   0.0873
 G1T  C7   C  CR6   0   0.442  -0.4720   1.8166  -0.2878
 G1T  C8   C  CR6   0   0.411  -2.2868   0.2937  -0.3672
 G1T  C10  C  CH2   0  -0.429  -5.1777  -1.1763   0.8106
 G1T  C13  C  CH2   0  -0.322  -4.5091   1.2457  -0.6535
 G1T  F3   F  F     0  -0.311   5.1280  -0.0786  -0.5469
 G1T  C14  C  CT    0   1.055   4.3311   0.6344   0.2600
 G1T  F1   F  F     0  -0.314   4.7773   0.4345   1.5089
 G1T  F2   F  F     0  -0.299   4.5322   1.9225  -0.0255
 G1T  C2   C  CR6   0  -0.163   2.8963   0.2293   0.1215
 G1T  C3   C  CR16  0  -0.357   1.9059   1.1713  -0.0444
 G1T  O1   O  O     0  -0.450  -0.1387   2.9913  -0.3132
 G1T  S    S  S2    0   0.117  -1.3770  -1.1880  -0.0513
 G1T  O2   O  OH1   0  -0.547   1.9352  -3.7904   0.2765
 G1T  C1   C  CR16  0  -0.344   2.5904  -1.1288   0.1893
 G1T  N2   N  NT    0  -0.449  -3.5940   0.1111  -0.5370
 G1T  C12  C  CH2   0  -0.437  -5.4142   1.3122   0.5703
 G1T  C11  C  CH2   0  -0.449  -6.1531  -0.0047   0.7817
 G1T  C9   C  CH2   0  -0.344  -4.2906  -1.1645  -0.4274
 G1T  H1   H  HNH1  0   0.397   0.2355  -3.1908  -0.5217
 G1T  H2   H  HCH2  0   0.234  -4.5489  -1.1258   1.7041
 G1T  H3   H  HCH2  0   0.251  -5.7134  -2.1266   0.8479
 G1T  H4   H  HCH2  0   0.284  -3.9350   2.1577  -0.7768
 G1T  H5   H  HCH2  0   0.254  -5.1052   1.0944  -1.5577
 G1T  H6   H  HCR6  0   0.273   2.1291   2.2261  -0.1056
 G1T  H7   H  HOH1  0   0.470   2.3723  -3.8430  -0.5873
 G1T  H8   H  HCR6  0   0.292   3.3756  -1.8611   0.3152
 G1T  H9   H  HCH2  0   0.232  -4.8102   1.5518   1.4501
 G1T  H10  H  HCH2  0   0.248  -6.1211   2.1334   0.4364
 G1T  H11  H  HCH2  0   0.224  -6.8684  -0.1528  -0.0338
 G1T  H12  H  HCH2  0   0.246  -6.7334   0.0281   1.7054
 G1T  H13  H  HCH2  0   0.287  -3.5962  -2.0020  -0.4188
 G1T  H14  H  HCH2  0   0.270  -4.8992  -1.2813  -1.3283

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
 G1T  F2   C14  single    1.335  0.020  1.335
 G1T  F3   C14  single    1.340  0.020  1.340
 G1T  C14  F1   single    1.341  0.020  1.341
 G1T  C14  C2   single    1.497  0.020  1.497
 G1T  O1   C7   double    1.221  0.020  1.221
 G1T  C3   C2   aromatic  1.377  0.020  1.377
 G1T  C3   C4   aromatic  1.396  0.020  1.396
 G1T  C2   C1   aromatic  1.394  0.020  1.394
 G1T  C7   C4   single    1.489  0.020  1.489
 G1T  C7   N1   single    1.354  0.020  1.354
 G1T  C4   C5   aromatic  1.386  0.020  1.386
 G1T  N1   C8   double    1.296  0.020  1.296
 G1T  C1   C6   aromatic  1.384  0.020  1.384
 G1T  C5   C6   aromatic  1.410  0.020  1.410
 G1T  C5   S    single    1.747  0.020  1.747
 G1T  C6   N3   single    1.390  0.020  1.390
 G1T  C8   N2   single    1.331  0.020  1.331
 G1T  C8   S    single    1.767  0.020  1.767
 G1T  C9   N2   single    1.458  0.020  1.458
 G1T  C9   C10  single    1.523  0.020  1.523
 G1T  N2   C13  single    1.462  0.020  1.462
 G1T  C10  C11  single    1.525  0.020  1.525
 G1T  N3   O2   single    1.374  0.020  1.374
 G1T  C13  C12  single    1.524  0.020  1.524
 G1T  C11  C12  single    1.525  0.020  1.525
 G1T  N3   H1   single    0.890  0.020  1.040
 G1T  C10  H2   single    0.970  0.020  1.090
 G1T  C10  H3   single    0.970  0.020  1.090
 G1T  C13  H4   single    0.970  0.020  1.090
 G1T  C13  H5   single    0.970  0.020  1.090
 G1T  C3   H6   single    0.930  0.020  1.080
 G1T  O2   H7   single    0.850  0.020  0.980
 G1T  C1   H8   single    0.930  0.020  1.080
 G1T  C12  H9   single    0.970  0.020  1.090
 G1T  C12  H10  single    0.970  0.020  1.090
 G1T  C11  H11  single    0.970  0.020  1.090
 G1T  C11  H12  single    0.970  0.020  1.090
 G1T  C9   H13  single    0.970  0.020  1.090
 G1T  C9   H14  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
 G1T  C8   N1   C7   126.88  3.000
 G1T  H1   N3   O2   110.26  3.000
 G1T  H1   N3   C6   114.75  3.000
 G1T  O2   N3   C6   115.88  3.000
 G1T  C3   C4   C7   118.20  3.000
 G1T  C7   C4   C5   122.29  3.000
 G1T  C3   C4   C5   119.51  3.000
 G1T  S    C5   C6   115.86  3.000
 G1T  S    C5   C4   123.27  3.000
 G1T  C6   C5   C4   120.85  3.000
 G1T  C1   C6   C5   118.77  3.000
 G1T  C5   C6   N3   118.36  3.000
 G1T  C1   C6   N3   122.79  3.000
 G1T  O1   C7   C4   119.25  3.000
 G1T  C4   C7   N1   120.94  3.000
 G1T  O1   C7   N1   119.81  3.000
 G1T  N2   C8   S    114.42  3.000
 G1T  S    C8   N1   125.13  3.000
 G1T  N2   C8   N1   120.44  3.000
 G1T  H3   C10  H2   107.12  3.000
 G1T  H3   C10  C9   108.69  3.000
 G1T  H2   C10  C9   109.19  3.000
 G1T  H3   C10  C11  110.84  3.000
 G1T  H2   C10  C11  110.35  3.000
 G1T  C9   C10  C11  110.56  3.000
 G1T  H5   C13  H4   108.11  3.000
 G1T  H5   C13  C12  110.26  3.000
 G1T  H4   C13  C12  111.66  3.000
 G1T  H5   C13  N2   107.43  3.000
 G1T  H4   C13  N2   109.28  3.000
 G1T  C12  C13  N2   109.98  3.000
 G1T  C2   C14  F2   112.69  3.000
 G1T  C2   C14  F1   111.38  3.000
 G1T  F2   C14  F1   107.03  3.000
 G1T  C2   C14  F3   111.74  3.000
 G1T  F1   C14  F3   106.48  3.000
 G1T  F2   C14  F3   107.17  3.000
 G1T  C1   C2   C3   120.97  3.000
 G1T  C1   C2   C14  118.00  3.000
 G1T  C3   C2   C14  121.02  3.000
 G1T  H6   C3   C2   121.76  3.000
 G1T  H6   C3   C4   118.48  3.000
 G1T  C2   C3   C4   119.76  3.000
 G1T  C8   S    C5   101.06  3.000
 G1T  H7   O2   N3   108.08  3.000
 G1T  H8   C1   C2   120.42  3.000
 G1T  H8   C1   C6   119.49  3.000
 G1T  C2   C1   C6   120.09  3.000
 G1T  C9   N2   C13  112.71  3.000
 G1T  C13  N2   C8   121.23  3.000
 G1T  C9   N2   C8   125.44  3.000
 G1T  H10  C12  H9   106.95  3.000
 G1T  H10  C12  C11  110.67  3.000
 G1T  H9   C12  C11  110.20  3.000
 G1T  H10  C12  C13  108.60  3.000
 G1T  H9   C12  C13  109.12  3.000
 G1T  C11  C12  C13  111.19  3.000
 G1T  H12  C11  H11  106.68  3.000
 G1T  H12  C11  C12  110.43  3.000
 G1T  H11  C11  C12  109.28  3.000
 G1T  H12  C11  C10  110.32  3.000
 G1T  H11  C11  C10  109.16  3.000
 G1T  C12  C11  C10  110.88  3.000
 G1T  H14  C9   H13  106.23  3.000
 G1T  H14  C9   N2   107.31  3.000
 G1T  H13  C9   N2   111.67  3.000
 G1T  H14  C9   C10  110.16  3.000
 G1T  H13  C9   C10  111.06  3.000
 G1T  N2   C9   C10  110.26  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
 G1T  CONST_01  C1   C2   C3   C4      0.00   0.0  0
 G1T  CONST_02  C1   C6   C5   C4      0.00   0.0  0
 G1T  CONST_03  C2   C3   C4   C5      0.00   0.0  0
 G1T  CONST_04  C2   C1   C6   C5      0.00   0.0  0
 G1T  CONST_05  C3   C2   C1   C6      0.00   0.0  0
 G1T  CONST_06  C3   C4   C5   C6      0.00   0.0  0
 G1T  CONST_07  C9   N2   C8   N1    180.00   0.0  0
 G1T  CONST_08  C13  N2   C8   N1      0.00   0.0  0
 G1T  CONST_09  N2   C8   N1   C7    180.00   0.0  0
 G1T  CONST_10  S    C8   N1   C7      0.00   0.0  0
 G1T  CONST_11  S    C8   N2   C13   180.00   0.0  0
 G1T  CONST_12  C9   N2   C8   S       0.00   0.0  0
 G1T  CONST_13  C2   C1   C6   N3    180.00   0.0  0
 G1T  CONST_14  C4   C5   C6   N3    180.00   0.0  0
 G1T  CONST_15  S    C5   C6   N3      0.00   0.0  0
 G1T  CONST_16  C14  C2   C3   C4    180.00   0.0  0
 G1T  CONST_17  C14  C2   C1   C6    180.00   0.0  0
 G1T  CONST_18  H6   C3   C4   C5    180.00   0.0  0
 G1T  CONST_19  H8   C1   C6   C5    180.00   0.0  0
 G1T  CONST_20  O2   N3   C6   C5    180.00   0.0  0
 G1T  CONST_21  C1   C6   N3   O2      0.00   0.0  0
 G1T  Var_01    C3   C4   C7   N1    177.56  30.0  1
 G1T  Var_02    N2   C8   S    C5    174.77  30.0  1
 G1T  Var_03    C10  C9   N2   C8    110.58  30.0  1
 G1T  Var_04    C12  C13  N2   C8   -111.76  30.0  1
 G1T  Var_05    C13  C12  C11  C10    52.76  30.0  1
 G1T  Var_06    C11  C10  C9   N2     56.10  30.0  1
 G1T  Var_07    C11  C12  C13  N2    -55.09  30.0  1
 G1T  Var_08    C9   C10  C11  C12   -52.98  30.0  1
 G1T  Var_09    C3   C2   C14  F3   -131.61  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
 G1T  plan-1  N3   0.020
 G1T  plan-1  C4   0.020
 G1T  plan-1  C5   0.020
 G1T  plan-1  C6   0.020
 G1T  plan-1  C7   0.020
 G1T  plan-1  C14  0.020
 G1T  plan-1  C2   0.020
 G1T  plan-1  C3   0.020
 G1T  plan-1  S    0.020
 G1T  plan-1  C1   0.020
 G1T  plan-1  H6   0.020
 G1T  plan-1  H8   0.020
 G1T  plan-2  N3   0.020
 G1T  plan-2  C6   0.020
 G1T  plan-2  O2   0.020
 G1T  plan-2  H1   0.020
 G1T  plan-3  N1   0.020
 G1T  plan-3  C4   0.020
 G1T  plan-3  C7   0.020
 G1T  plan-3  O1   0.020
 G1T  plan-4  N1   0.020
 G1T  plan-4  C7   0.020
 G1T  plan-4  C8   0.020
 G1T  plan-4  C13  0.020
 G1T  plan-4  S    0.020
 G1T  plan-4  N2   0.020
 G1T  plan-4  C9   0.020

