# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 01:39:27 2020
#   Inital geometry file: a 107 line input string
#   Ligand name: 4-cyclopropyl-7-(3-methoxyphenoxy)-2,3-dihydro-1$l^{6},2,4-benzothiadiazine 1,1-dioxide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cccc(Oc2ccc3N(CN[S](=O)(=O)c3c2)C4CC4)c1
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 9TE  9TE  '4-cyclopropyl-7-(3-methoxyphenoxy)-2,3-dihydro-1$l^{6},2,4-benzothiadiazine 1,1-dioxide'  ligand  42  24  .  2022-07-24  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_9TE
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
 9TE  C1   C  CR16  0  -0.431   4.2671  -0.4929  -0.9561
 9TE  C2   C  CR6   0   0.380   3.0005  -0.1999  -0.4757
 9TE  C3   C  CR16  0  -0.363   2.8249   0.3615   0.7863
 9TE  C5   C  CR16  0  -0.396   5.2327   0.3399   1.0952
 9TE  C7   C  CH3   0  -0.437   7.7497  -0.3108   0.0323
 9TE  C8   C  CR6   0   0.288   0.7097  -0.0582  -1.0076
 9TE  C9   C  CR16  0  -0.302  -0.2342  -0.9325  -0.5190
 9TE  C10  C  CR6   0  -0.303  -1.5256  -0.4796  -0.2657
 9TE  C12  C  CR16  0  -0.337  -0.9130   1.7194  -0.9750
 9TE  C13  C  CR16  0  -0.273   0.3637   1.2698  -1.2359
 9TE  C14  C  CH2   0  -0.203  -4.2409   0.3429  -0.0877
 9TE  C15  C  CH1   0  -0.121  -3.5348   2.6625  -0.4735
 9TE  C16  C  CH2   0  -0.507  -4.4242   3.3752   0.4956
 9TE  C17  C  CH2   0  -0.486  -2.9852   3.7607   0.3844
 9TE  C4   C  CR16  0  -0.232   3.9522   0.6231   1.5493
 9TE  C6   C  CR6   0   0.396   5.3871  -0.2269  -0.1700
 9TE  O1   O  O2    0  -0.516   1.9664  -0.5148  -1.3076
 9TE  O2   O  O2    0  -0.472   6.5735  -0.5454  -0.7173
 9TE  C11  C  CR6   0   0.479  -1.9058   0.8610  -0.4692
 9TE  S1   S  S     0   1.369  -2.6763  -1.6675   0.3421
 9TE  N1   N  NC1   0  -0.704  -3.9266  -0.7153   0.8519
 9TE  N2   N  NT    0  -0.539  -3.1712   1.3132  -0.1786
 9TE  O3   O  OS    0  -0.655  -3.1505  -2.4664  -0.7740
 9TE  O4   O  OS    0  -0.650  -2.1241  -2.3479   1.5004
 9TE  H1   H  HCR6  0   0.273   4.3885  -0.9313  -1.9394
 9TE  H2   H  HCR6  0   0.277   1.8430   0.5888   1.1775
 9TE  H3   H  HCR6  0   0.278   6.0811   0.5614   1.7274
 9TE  H4   H  HCH3  0   0.260   8.5806  -0.6351  -0.5892
 9TE  H5   H  HCH3  0   0.229   7.8797   0.7484   0.2687
 9TE  H6   H  HCH3  0   0.229   7.7608  -0.8842   0.9628
 9TE  H7   H  HCR6  0   0.290   0.0328  -1.9671  -0.3383
 9TE  H8   H  HCR6  0   0.295  -1.1472   2.7535  -1.1779
 9TE  H9   H  HCR6  0   0.286   1.0971   1.9596  -1.6346
 9TE  H10  H  HCH2  0   0.277  -4.4652  -0.1125  -1.0576
 9TE  H11  H  HCH2  0   0.298  -5.1420   0.8439   0.2551
 9TE  H12  H  HCH1  0   0.274  -3.6811   2.8921  -1.5272
 9TE  H13  H  HCH2  0   0.265  -5.1745   4.0372   0.0842
 9TE  H14  H  HCH2  0   0.263  -4.7330   2.8467   1.3888
 9TE  H15  H  HCH2  0   0.264  -2.3280   3.4749   1.1957
 9TE  H16  H  HCH2  0   0.263  -2.7279   4.6946  -0.0978
 9TE  H17  H  HCR6  0   0.265   3.8293   1.0607   2.5315
 9TE  H18  H  HNC1  0   0.426  -3.7801  -0.3790   1.8001

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
 9TE  C13  C12  aromatic  1.378  0.020  1.378
 9TE  C13  C8   aromatic  1.391  0.020  1.391
 9TE  C17  C15  single    1.498  0.020  1.498
 9TE  C17  C16  single    1.494  0.020  1.494
 9TE  C12  C11  aromatic  1.407  0.020  1.407
 9TE  O1   C2   single    1.364  0.020  1.364
 9TE  O1   C8   single    1.370  0.020  1.370
 9TE  C15  C16  single    1.496  0.020  1.496
 9TE  C15  N2   single    1.428  0.020  1.428
 9TE  C1   C2   aromatic  1.386  0.020  1.386
 9TE  C1   C6   aromatic  1.394  0.020  1.394
 9TE  O2   C6   single    1.345  0.020  1.345
 9TE  O2   C7   single    1.414  0.020  1.414
 9TE  C2   C3   aromatic  1.392  0.020  1.392
 9TE  C6   C5   aromatic  1.395  0.020  1.395
 9TE  C8   C9   aromatic  1.376  0.020  1.376
 9TE  C3   C4   aromatic  1.386  0.020  1.386
 9TE  C5   C4   aromatic  1.388  0.020  1.388
 9TE  C11  N2   single    1.375  0.020  1.375
 9TE  C11  C10  aromatic  1.408  0.020  1.408
 9TE  N2   C14  single    1.447  0.020  1.447
 9TE  C9   C10  aromatic  1.392  0.020  1.392
 9TE  C10  S1   single    1.762  0.020  1.762
 9TE  C14  N1   single    1.450  0.020  1.450
 9TE  O3   S1   double    1.452  0.020  1.452
 9TE  S1   N1   single    1.652  0.020  1.652
 9TE  S1   O4   double    1.452  0.020  1.452
 9TE  C1   H1   single    0.930  0.020  1.080
 9TE  C3   H2   single    0.930  0.020  1.080
 9TE  C5   H3   single    0.930  0.020  1.080
 9TE  C7   H4   single    0.970  0.020  1.090
 9TE  C7   H5   single    0.970  0.020  1.090
 9TE  C7   H6   single    0.970  0.020  1.090
 9TE  C9   H7   single    0.930  0.020  1.080
 9TE  C12  H8   single    0.930  0.020  1.080
 9TE  C13  H9   single    0.930  0.020  1.080
 9TE  C14  H10  single    0.970  0.020  1.090
 9TE  C14  H11  single    0.970  0.020  1.090
 9TE  C15  H12  single    0.970  0.020  1.090
 9TE  C16  H13  single    0.970  0.020  1.090
 9TE  C16  H14  single    0.970  0.020  1.090
 9TE  C17  H15  single    0.970  0.020  1.090
 9TE  C17  H16  single    0.970  0.020  1.090
 9TE  C4   H17  single    0.930  0.020  1.080
 9TE  N1   H18  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
 9TE  H1   C1   C6   119.93  3.000
 9TE  H1   C1   C2   120.17  3.000
 9TE  C6   C1   C2   119.90  3.000
 9TE  O1   C2   C3   123.39  3.000
 9TE  C3   C2   C1   120.97  3.000
 9TE  O1   C2   C1   115.63  3.000
 9TE  H2   C3   C4   119.99  3.000
 9TE  H2   C3   C2   121.82  3.000
 9TE  C4   C3   C2   118.19  3.000
 9TE  H3   C5   C6   121.79  3.000
 9TE  H3   C5   C4   119.40  3.000
 9TE  C6   C5   C4   118.80  3.000
 9TE  H6   C7   H5   108.85  3.000
 9TE  H6   C7   H4   108.80  3.000
 9TE  H5   C7   H4   108.77  3.000
 9TE  H6   C7   O2   111.88  3.000
 9TE  H5   C7   O2   111.98  3.000
 9TE  H4   C7   O2   106.45  3.000
 9TE  O1   C8   C13  120.68  3.000
 9TE  O1   C8   C9   119.67  3.000
 9TE  C13  C8   C9   119.61  3.000
 9TE  H7   C9   C10  120.60  3.000
 9TE  H7   C9   C8   119.78  3.000
 9TE  C10  C9   C8   119.62  3.000
 9TE  S1   C10  C11  121.02  3.000
 9TE  S1   C10  C9   116.70  3.000
 9TE  C11  C10  C9   122.28  3.000
 9TE  H8   C12  C11  119.94  3.000
 9TE  H8   C12  C13  118.54  3.000
 9TE  C11  C12  C13  121.52  3.000
 9TE  H9   C13  C12  119.29  3.000
 9TE  H9   C13  C8   120.00  3.000
 9TE  C12  C13  C8   120.70  3.000
 9TE  H11  C14  H10  107.55  3.000
 9TE  H11  C14  N2   108.89  3.000
 9TE  H10  C14  N2   112.01  3.000
 9TE  H11  C14  N1   108.17  3.000
 9TE  H10  C14  N1   108.37  3.000
 9TE  N2   C14  N1   111.71  3.000
 9TE  H12  C15  N2   115.69  3.000
 9TE  H12  C15  C17  116.69  3.000
 9TE  N2   C15  C17  118.75  3.000
 9TE  H12  C15  C16  116.54  3.000
 9TE  N2   C15  C16  117.89  3.000
 9TE  C17  C15  C16   59.86  3.000
 9TE  H14  C16  H13  114.49  3.000
 9TE  H14  C16  C17  117.52  3.000
 9TE  H13  C16  C17  118.81  3.000
 9TE  H14  C16  C15  118.12  3.000
 9TE  H13  C16  C15  117.23  3.000
 9TE  C17  C16  C15   60.14  3.000
 9TE  H16  C17  H15  114.68  3.000
 9TE  H16  C17  C16  119.01  3.000
 9TE  H15  C17  C16  117.45  3.000
 9TE  H16  C17  C15  117.69  3.000
 9TE  H15  C17  C15  117.28  3.000
 9TE  C16  C17  C15   60.00  3.000
 9TE  H17  C4   C5   118.96  3.000
 9TE  H17  C4   C3   118.92  3.000
 9TE  C5   C4   C3   122.12  3.000
 9TE  O2   C6   C5   124.26  3.000
 9TE  C5   C6   C1   120.01  3.000
 9TE  O2   C6   C1   115.73  3.000
 9TE  C8   O1   C2   119.00  3.000
 9TE  C6   O2   C7   118.60  3.000
 9TE  N2   C11  C12  121.66  3.000
 9TE  N2   C11  C10  122.08  3.000
 9TE  C12  C11  C10  116.26  3.000
 9TE  O4   S1   O3   118.64  3.000
 9TE  O4   S1   N1   108.16  3.000
 9TE  O3   S1   N1   107.88  3.000
 9TE  O4   S1   C10  110.04  3.000
 9TE  N1   S1   C10  102.25  3.000
 9TE  O3   S1   C10  108.60  3.000
 9TE  H18  N1   S1   111.67  3.000
 9TE  H18  N1   C14  113.22  3.000
 9TE  S1   N1   C14  112.63  3.000
 9TE  C11  N2   C15  120.10  3.000
 9TE  C11  N2   C14  118.24  3.000
 9TE  C15  N2   C14  117.27  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
 9TE  CONST_01  C4   C3   C2   C1      0.00   0.0  0
 9TE  CONST_02  C4   C5   C6   C1      0.00   0.0  0
 9TE  CONST_03  C5   C6   C1   C2      0.00   0.0  0
 9TE  CONST_04  C5   C4   C3   C2      0.00   0.0  0
 9TE  CONST_05  C6   C1   C2   C3      0.00   0.0  0
 9TE  CONST_06  C6   C5   C4   C3      0.00   0.0  0
 9TE  CONST_07  C11  C12  C13  C8      0.00   0.0  0
 9TE  CONST_08  C11  C10  C9   C8      0.00   0.0  0
 9TE  CONST_09  C12  C13  C8   C9      0.00   0.0  0
 9TE  CONST_10  C12  C11  C10  C9      0.00   0.0  0
 9TE  CONST_11  C13  C12  C11  C10     0.00   0.0  0
 9TE  CONST_12  C13  C8   C9   C10     0.00   0.0  0
 9TE  CONST_13  O2   C6   C1   C2    180.00   0.0  0
 9TE  CONST_14  O1   C8   C9   C10   180.00   0.0  0
 9TE  CONST_15  O1   C8   C13  C12   180.00   0.0  0
 9TE  CONST_16  O1   C2   C3   C4    180.00   0.0  0
 9TE  CONST_17  O2   C6   C5   C4    180.00   0.0  0
 9TE  CONST_18  O1   C2   C1   C6    180.00   0.0  0
 9TE  CONST_19  H2   C3   C2   C1    180.00   0.0  0
 9TE  CONST_20  H3   C5   C6   C1    180.00   0.0  0
 9TE  CONST_21  H17  C4   C3   C2    180.00   0.0  0
 9TE  CONST_22  H1   C1   C2   C3    180.00   0.0  0
 9TE  CONST_23  H8   C12  C13  C8    180.00   0.0  0
 9TE  CONST_24  H9   C13  C8   C9    180.00   0.0  0
 9TE  CONST_25  H7   C9   C8   C13   180.00   0.0  0
 9TE  Var_01    N1   S1   C10  C9    166.97  30.0  1
 9TE  Var_02    C15  N2   C11  C10  -176.37  30.0  1
 9TE  Var_03    C14  N1   S1   C10    43.37  30.0  1
 9TE  Var_04    C17  C15  N2   C14   130.53  30.0  1
 9TE  Var_05    N1   C14  N2   C15  -149.18  30.0  1
 9TE  Var_06    N2   C15  C17  C16  -107.36  30.0  1
 9TE  Var_07    N2   C14  N1   S1    -67.03  30.0  1
 9TE  Var_08    C13  C8   O1   C2     76.22  30.0  2
 9TE  Var_09    H13  C16  C17  C15  -106.64  30.0  1
 9TE  Var_10    H4   C7   O2   C6   -179.99  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 9TE  chir_01  C15  C17  C16  N2  both

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
 9TE  plan-1  C1   0.020
 9TE  plan-1  C2   0.020
 9TE  plan-1  C3   0.020
 9TE  plan-1  C5   0.020
 9TE  plan-1  C4   0.020
 9TE  plan-1  C6   0.020
 9TE  plan-1  O1   0.020
 9TE  plan-1  O2   0.020
 9TE  plan-1  H1   0.020
 9TE  plan-1  H2   0.020
 9TE  plan-1  H3   0.020
 9TE  plan-1  H17  0.020
 9TE  plan-2  C8   0.020
 9TE  plan-2  C9   0.020
 9TE  plan-2  C10  0.020
 9TE  plan-2  C12  0.020
 9TE  plan-2  C13  0.020
 9TE  plan-2  O1   0.020
 9TE  plan-2  C11  0.020
 9TE  plan-2  S1   0.020
 9TE  plan-2  N2   0.020
 9TE  plan-2  H7   0.020
 9TE  plan-2  H8   0.020
 9TE  plan-2  H9   0.020
 9TE  plan-3  C14  0.020
 9TE  plan-3  S1   0.020
 9TE  plan-3  N1   0.020
 9TE  plan-3  H18  0.020

