# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 02:41:49 2020
#   Inital geometry file: a 125 line input string
#   Ligand name: 2-(3-hydroxyphenyl)-3-(morpholin-4-ylmethyl)-2H-thieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1sc2c(C=C(CN3CCOCC3)N(c4cccc(O)c4)[S]2(=O)=O)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
 INQ  INQ  '2-(3-hydroxyphenyl)-3-(morpholin-4-ylmethyl)-2H-thieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide'  ligand  48  29  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_INQ
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
 INQ  S01   S  S     0   1.376  -0.5569  -0.6024   5.3605
 INQ  O02   O  OS    0  -0.636  -1.5431   0.3295   5.8670
 INQ  N03   N  NC2   0  -0.867  -1.2826  -2.0587   5.2500
 INQ  C04   C  CR5   0  -0.435  -0.1556  -0.0730   3.7286
 INQ  C05   C  CR15  0  -0.176  -0.9621   0.6286   2.8904
 INQ  C06   C  CR5   0   0.373  -0.3526   0.8286   1.6194
 INQ  C07   C  CR5   0  -0.593   0.8967   0.2555   1.5900
 INQ  S08   S  S2    0   0.388   1.3605  -0.5097   3.0499
 INQ  C09   C  C1    0  -0.440  -0.9378   1.4356   0.4607
 INQ  C10   C  C     0   0.420  -0.4089   1.2684  -0.7698
 INQ  N11   N  N     0  -0.787   0.7866   0.5770  -0.9607
 INQ  S12   S  S     0   1.386   1.9517   0.5212   0.2498
 INQ  O13   O  OS    0  -0.611   2.5839   1.8201   0.3727
 INQ  O14   O  OS    0  -0.625   2.7947  -0.6338   0.0208
 INQ  C15   C  CH2   0  -0.381  -1.1314   1.7348  -2.0007
 INQ  C16   C  CH2   0  -0.300  -1.9140   0.8869  -4.1214
 INQ  C17   C  CH2   0  -0.188  -2.4213  -0.3639  -4.8143
 INQ  O18   O  O2    0  -0.484  -3.6018  -0.8483  -4.2137
 INQ  C19   C  CH2   0  -0.186  -3.3928  -1.1231  -2.8465
 INQ  C20   C  CH2   0  -0.299  -2.9125   0.1039  -2.0958
 INQ  N21   N  NT    0  -0.407  -1.7065   0.6155  -2.7138
 INQ  C22   C  CR16  0  -0.342   0.9081  -1.0330  -2.7623
 INQ  C23   C  CR6   0   0.283   1.2665   0.2067  -2.2590
 INQ  C24   C  CR16  0  -0.281   2.0714   1.0779  -2.9756
 INQ  C25   C  CR16  0  -0.250   2.5106   0.6883  -4.2353
 INQ  C26   C  CR16  0  -0.321   2.1549  -0.5401  -4.7630
 INQ  C27   C  CR6   0   0.358   1.3484  -1.4070  -4.0254
 INQ  O28   O  OH1   0  -0.633   1.0167  -2.5853  -4.5877
 INQ  O29   O  OS    0  -0.645   0.7100  -0.8128   6.0334
 INQ  H031  H  HNC2  0   0.427  -2.1790  -2.0504   4.7771
 INQ  H032  H  HNC2  0   0.424  -0.6829  -2.8064   4.9201
 INQ  H051  H  HCR5  0   0.309  -1.9512   0.9804   3.1467
 INQ  H091  H  H     0   0.284  -1.8713   1.9707   0.5587
 INQ  H151  H  HCH2  0   0.249  -1.8835   2.4771  -1.6965
 INQ  H152  H  HCH2  0   0.280  -0.4344   2.2520  -2.6637
 INQ  H162  H  HCH2  0   0.243  -0.9631   1.1775  -4.5753
 INQ  H171  H  HCH2  0   0.238  -2.6504  -0.1464  -5.8585
 INQ  H172  H  HCH2  0   0.198  -1.6366  -1.1335  -4.7934
 INQ  H191  H  HCH2  0   0.238  -4.3417  -1.4666  -2.4322
 INQ  H192  H  HCH2  0   0.199  -2.6562  -1.9303  -2.7248
 INQ  H201  H  HCH2  0   0.248  -2.7075  -0.1833  -1.0621
 INQ  H202  H  HCH2  0   0.201  -3.7126   0.8645  -2.0685
 INQ  H221  H  HCR6  0   0.276   0.2731  -1.6852  -2.1762
 INQ  H241  H  HCR6  0   0.273   2.3378   2.0452  -2.5717
 INQ  H251  H  HCR6  0   0.268   3.1374   1.3540  -4.8131
 INQ  H261  H  HCR6  0   0.273   2.4961  -0.8330  -5.7478
 INQ  H281  H  HOH1  0   0.475   0.4837  -3.1139  -3.9836
 INQ  H161  H  HCH2  0   0.205  -2.6263   1.7138  -4.2843

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
 INQ  S01  O02   double    1.448  0.020  1.448
 INQ  S01  N03   single    1.631  0.020  1.631
 INQ  S01  C04   single    1.762  0.020  1.762
 INQ  S01  O29   double    1.450  0.020  1.450
 INQ  N03  H031  single    0.890  0.020  1.040
 INQ  N03  H032  single    0.890  0.020  1.040
 INQ  C04  C05   aromatic  1.358  0.020  1.358
 INQ  C04  S08   aromatic  1.718  0.020  1.718
 INQ  C05  C06   aromatic  1.424  0.020  1.424
 INQ  C05  H051  single    0.930  0.020  1.080
 INQ  C06  C07   aromatic  1.375  0.020  1.375
 INQ  C06  C09   single    1.433  0.020  1.433
 INQ  C07  S08   aromatic  1.712  0.020  1.712
 INQ  C07  S12   single    1.726  0.020  1.726
 INQ  C09  C10   double    1.350  0.020  1.350
 INQ  C09  H091  single    0.930  0.020  1.080
 INQ  C10  N11   single    1.394  0.020  1.394
 INQ  C10  C15   single    1.501  0.020  1.501
 INQ  N11  S12   single    1.681  0.020  1.681
 INQ  N11  C23   single    1.433  0.020  1.433
 INQ  S12  O13   double    1.450  0.020  1.450
 INQ  S12  O14   double    1.448  0.020  1.448
 INQ  C15  N21   single    1.446  0.020  1.446
 INQ  C15  H151  single    0.970  0.020  1.090
 INQ  C15  H152  single    0.970  0.020  1.090
 INQ  C16  C17   single    1.517  0.020  1.517
 INQ  C16  N21   single    1.449  0.020  1.449
 INQ  C16  H161  single    0.970  0.020  1.090
 INQ  C16  H162  single    0.970  0.020  1.090
 INQ  C17  O18   single    1.410  0.020  1.410
 INQ  C17  H171  single    0.970  0.020  1.090
 INQ  C17  H172  single    0.970  0.020  1.090
 INQ  O18  C19   single    1.410  0.020  1.410
 INQ  C19  C20   single    1.516  0.020  1.516
 INQ  C19  H191  single    0.970  0.020  1.090
 INQ  C19  H192  single    0.970  0.020  1.090
 INQ  C20  N21   single    1.448  0.020  1.448
 INQ  C20  H201  single    0.970  0.020  1.090
 INQ  C20  H202  single    0.970  0.020  1.090
 INQ  C22  C23   aromatic  1.385  0.020  1.385
 INQ  C22  C27   aromatic  1.389  0.020  1.389
 INQ  C22  H221  single    0.930  0.020  1.080
 INQ  C23  C24   aromatic  1.386  0.020  1.386
 INQ  C24  C25   aromatic  1.390  0.020  1.390
 INQ  C24  H241  single    0.930  0.020  1.080
 INQ  C25  C26   aromatic  1.383  0.020  1.383
 INQ  C25  H251  single    0.930  0.020  1.080
 INQ  C26  C27   aromatic  1.395  0.020  1.395
 INQ  C26  H261  single    0.930  0.020  1.080
 INQ  C27  O28   single    1.347  0.020  1.347
 INQ  O28  H281  single    0.850  0.020  0.980

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
 INQ  O29   S01  C04   105.93  3.000
 INQ  O29   S01  N03   106.90  3.000
 INQ  C04   S01  N03   107.87  3.000
 INQ  O29   S01  O02   121.74  3.000
 INQ  C04   S01  O02   106.60  3.000
 INQ  N03   S01  O02   107.17  3.000
 INQ  H032  N03  H031  112.18  3.000
 INQ  H032  N03  S01   114.68  3.000
 INQ  H031  N03  S01   114.70  3.000
 INQ  S08   C04  C05   114.30  3.000
 INQ  S08   C04  S01   119.39  3.000
 INQ  C05   C04  S01   126.26  3.000
 INQ  H051  C05  C06   123.90  3.000
 INQ  H051  C05  C04   124.42  3.000
 INQ  C06   C05  C04   111.67  3.000
 INQ  C09   C06  C07   122.03  3.000
 INQ  C09   C06  C05   127.34  3.000
 INQ  C07   C06  C05   110.46  3.000
 INQ  S12   C07  S08   124.41  3.000
 INQ  S12   C07  C06   120.52  3.000
 INQ  S08   C07  C06   114.47  3.000
 INQ  C07   S08  C04    89.10  3.000
 INQ  H091  C09  C10   118.86  3.000
 INQ  H091  C09  C06   119.29  3.000
 INQ  C10   C09  C06   121.64  3.000
 INQ  C15   C10  N11   117.03  3.000
 INQ  C15   C10  C09   121.35  3.000
 INQ  N11   C10  C09   121.48  3.000
 INQ  C23   N11  S12   114.32  3.000
 INQ  C23   N11  C10   122.65  3.000
 INQ  S12   N11  C10   120.81  3.000
 INQ  O14   S12  O13   118.30  3.000
 INQ  O14   S12  N11   108.42  3.000
 INQ  O13   S12  N11   109.48  3.000
 INQ  O14   S12  C07   110.84  3.000
 INQ  O13   S12  C07   109.79  3.000
 INQ  N11   S12  C07    98.08  3.000
 INQ  H152  C15  H151  106.54  3.000
 INQ  H152  C15  N21   108.72  3.000
 INQ  H151  C15  N21   112.76  3.000
 INQ  H152  C15  C10   109.74  3.000
 INQ  H151  C15  C10   108.18  3.000
 INQ  N21   C15  C10   110.80  3.000
 INQ  H162  C16  H161  107.52  3.000
 INQ  H162  C16  N21   109.19  3.000
 INQ  H161  C16  N21   112.11  3.000
 INQ  H162  C16  C17   108.69  3.000
 INQ  H161  C16  C17   109.54  3.000
 INQ  N21   C16  C17   109.71  3.000
 INQ  H172  C17  H171  107.92  3.000
 INQ  H172  C17  O18   110.42  3.000
 INQ  H171  C17  O18   107.48  3.000
 INQ  H172  C17  C16   109.26  3.000
 INQ  H171  C17  C16   110.06  3.000
 INQ  O18   C17  C16   111.63  3.000
 INQ  C19   O18  C17   110.84  3.000
 INQ  H192  C19  H191  108.03  3.000
 INQ  H192  C19  C20   109.09  3.000
 INQ  H191  C19  C20   110.02  3.000
 INQ  H192  C19  O18   110.47  3.000
 INQ  H191  C19  O18   107.50  3.000
 INQ  C20   C19  O18   111.67  3.000
 INQ  H202  C20  H201  107.08  3.000
 INQ  H202  C20  N21   111.75  3.000
 INQ  H201  C20  N21   109.90  3.000
 INQ  H202  C20  C19   109.88  3.000
 INQ  H201  C20  C19   108.37  3.000
 INQ  N21   C20  C19   109.78  3.000
 INQ  C20   N21  C16   111.19  3.000
 INQ  C20   N21  C15   113.21  3.000
 INQ  C16   N21  C15   113.02  3.000
 INQ  H221  C22  C27   121.06  3.000
 INQ  H221  C22  C23   119.62  3.000
 INQ  C27   C22  C23   119.30  3.000
 INQ  C24   C23  C22   121.67  3.000
 INQ  C24   C23  N11   120.04  3.000
 INQ  C22   C23  N11   118.29  3.000
 INQ  H241  C24  C25   120.75  3.000
 INQ  H241  C24  C23   120.81  3.000
 INQ  C25   C24  C23   118.43  3.000
 INQ  H251  C25  C26   119.46  3.000
 INQ  H251  C25  C24   119.66  3.000
 INQ  C26   C25  C24   120.88  3.000
 INQ  H261  C26  C27   119.67  3.000
 INQ  H261  C26  C25   120.41  3.000
 INQ  C27   C26  C25   119.92  3.000
 INQ  O28   C27  C26   117.73  3.000
 INQ  O28   C27  C22   122.48  3.000
 INQ  C26   C27  C22   119.79  3.000
 INQ  H281  O28  C27   110.76  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
 INQ  CONST_01  C07   C06  C05  C04     0.00   0.0  0
 INQ  CONST_02  C06   C07  S08  C04     0.00   0.0  0
 INQ  CONST_03  C07   S08  C04  C05     0.00   0.0  0
 INQ  CONST_04  S08   C07  C06  C05     0.00   0.0  0
 INQ  CONST_05  S08   C04  C05  C06     0.00   0.0  0
 INQ  CONST_06  C25   C24  C23  C22     0.00   0.0  0
 INQ  CONST_07  C25   C26  C27  C22     0.00   0.0  0
 INQ  CONST_08  C26   C27  C22  C23     0.00   0.0  0
 INQ  CONST_09  C26   C25  C24  C23     0.00   0.0  0
 INQ  CONST_10  C27   C22  C23  C24     0.00   0.0  0
 INQ  CONST_11  C27   C26  C25  C24     0.00   0.0  0
 INQ  CONST_12  C27   C22  C23  N11   180.00   0.0  0
 INQ  CONST_13  C25   C24  C23  N11   180.00   0.0  0
 INQ  CONST_14  C06   C05  C04  S01   180.00   0.0  0
 INQ  CONST_15  C07   S08  C04  S01   180.00   0.0  0
 INQ  CONST_16  O28   C27  C22  C23   180.00   0.0  0
 INQ  CONST_17  O28   C27  C26  C25   180.00   0.0  0
 INQ  CONST_18  H051  C05  C06  C07   180.00   0.0  0
 INQ  CONST_19  H221  C22  C23  N11     0.00   0.0  0
 INQ  CONST_20  H241  C24  C23  N11     0.00   0.0  0
 INQ  CONST_21  H261  C26  C27  C22   180.00   0.0  0
 INQ  CONST_22  H251  C25  C24  C23   180.00   0.0  0
 INQ  Var_01    C10   C09  C06  C05  -162.63  30.0  1
 INQ  Var_02    N11   S12  C07  C06   -34.89  30.0  1
 INQ  Var_03    N11   C10  C09  C06    -4.71  30.0  1
 INQ  Var_04    C10   N11  S12  C07    42.59  30.0  1
 INQ  Var_05    S12   N11  C10  C09   -27.73  30.0  1
 INQ  Var_06    C22   C23  N11  C10   -91.24  30.0  2
 INQ  Var_07    C19   C20  N21  C16    55.49  30.0  1
 INQ  Var_08    C20   N21  C16  C17   -55.54  30.0  1
 INQ  Var_09    C20   C19  O18  C17    57.74  30.0  1
 INQ  Var_10    N21   C16  C17  O18    56.54  30.0  1
 INQ  Var_11    N21   C20  C19  O18   -56.40  30.0  1
 INQ  Var_12    N21   C15  C10  C09  -104.87  30.0  3
 INQ  Var_13    C16   N21  C15  C10  -155.82  30.0  3
 INQ  Var_14    H171  C17  O18  C19  -178.58  30.0  1
 INQ  Var_15    C05   C04  S01  O02   -26.79  30.0  2
 INQ  Var_16    H031  N03  S01  C04   -65.30  30.0  3

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
 INQ  plan-1  N11   0.020
 INQ  plan-1  C22   0.020
 INQ  plan-1  C23   0.020
 INQ  plan-1  C24   0.020
 INQ  plan-1  C25   0.020
 INQ  plan-1  C26   0.020
 INQ  plan-1  C27   0.020
 INQ  plan-1  O28   0.020
 INQ  plan-1  H221  0.020
 INQ  plan-1  H241  0.020
 INQ  plan-1  H251  0.020
 INQ  plan-1  H261  0.020
 INQ  plan-2  S01   0.020
 INQ  plan-2  C04   0.020
 INQ  plan-2  C05   0.020
 INQ  plan-2  C06   0.020
 INQ  plan-2  C07   0.020
 INQ  plan-2  S08   0.020
 INQ  plan-2  C09   0.020
 INQ  plan-2  S12   0.020
 INQ  plan-2  H051  0.020
 INQ  plan-3  C10   0.020
 INQ  plan-3  N11   0.020
 INQ  plan-3  S12   0.020
 INQ  plan-3  C23   0.020

