# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 11 23:00:10 2020
#   Inital geometry file: a 115 line input string
#   Ligand name: 4-({5-[(3-hydroxy-4-methylphenyl)amino]-4-oxo-4H-1,2,6-thiadiazin-3-yl}amino)benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(NC2=NSN=C(Nc3ccc(cc3)C(N)=O)C2=O)cc1O
#
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
 9JS  9JS  4-({5-[(3-hydroxy-4-methylphenyl)amino]-4-oxo-4H-1,2,6-thiadiazin-3-yl}amino)benzamide  ligand  41  26  .  2021-08-06  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_9JS
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
 9JS  C4   C  CR16  0  -0.469   4.6085   0.8319   0.1680
 9JS  C14  C  CR6   0  -0.059  -6.0785  -0.0240   0.1673
 9JS  C5   C  CR6   0   0.372   5.9812   1.0494   0.2486
 9JS  C6   C  CR6   0  -0.022   6.9046   0.0178   0.0616
 9JS  C11  C  CR6   0   0.383  -3.3051  -0.4599  -0.0448
 9JS  C7   C  CH3   0  -0.709   8.3791   0.2732   0.1544
 9JS  C8   C  CR6   0   0.471   1.6682  -0.0038  -0.0480
 9JS  C9   C  CR6   0   0.469  -0.8544  -0.0071  -0.0301
 9JS  C10  C  CR6   0   0.216   0.4055  -0.7546  -0.2038
 9JS  C12  C  CR16  0  -0.344  -4.2149  -1.5152  -0.1928
 9JS  C13  C  CR16  0  -0.270  -5.5726  -1.2996  -0.0899
 9JS  N2   N  N     0  -0.593   1.7223   1.2644   0.2133
 9JS  C3   C  CR6   0   0.375   4.1237  -0.4470  -0.1044
 9JS  N3   N  N     0  -0.582  -0.9122   1.2589   0.2319
 9JS  C1   C  CR16  0  -0.277   6.3908  -1.2446  -0.2107
 9JS  C2   C  CR16  0  -0.375   5.0318  -1.4907  -0.2948
 9JS  O1   O  OH1   0  -0.629   6.4778   2.2755   0.5118
 9JS  S1   S  S2    0   0.572   0.4039   2.1836   0.4113
 9JS  O2   O  O     0  -0.405   0.4046  -1.9476  -0.4603
 9JS  N4   N  NH1   0  -0.757  -1.9648  -0.7784  -0.1688
 9JS  C15  C  CR16  0  -0.258  -5.1691   1.0163   0.3257
 9JS  C16  C  CR16  0  -0.303  -3.8029   0.8201   0.2168
 9JS  O3   O  O     0  -0.486  -7.9143   1.3202   0.8244
 9JS  N5   N  NH2   0  -0.820  -8.3891  -0.6507  -0.1495
 9JS  H3   H  HCR6  0   0.300   3.9295   1.6588   0.3140
 9JS  H5   H  HCH3  0   0.240   8.7086   1.0277  -0.5621
 9JS  H6   H  HCH3  0   0.241   8.6690   0.6285   1.1451
 9JS  H7   H  HCH3  0   0.241   8.9405  -0.6385  -0.0457
 9JS  H10  H  HCR6  0   0.277  -3.8490  -2.5165  -0.3859
 9JS  H11  H  HCR6  0   0.259  -6.2264  -2.1560  -0.1925
 9JS  H8   H  HNH1  0   0.421   2.5782  -1.7381  -0.4079
 9JS  H1   H  HCR6  0   0.252   7.0808  -2.0662  -0.3618
 9JS  H2   H  HCR6  0   0.264   4.6748  -2.4903  -0.5102
 9JS  H4   H  HOH1  0   0.474   5.7632   2.9110   0.6312
 9JS  H9   H  HNH1  0   0.424  -1.7666  -1.7481  -0.3726
 9JS  H12  H  HCR6  0   0.263  -5.5314   2.0140   0.5340
 9JS  H13  H  HCR6  0   0.294  -3.1378   1.6588   0.3357
 9JS  H14  H  HNH2  0   0.412  -8.0998  -1.4466  -0.6897
 9JS  H15  H  HNH2  0   0.404  -9.3796  -0.4790  -0.0929
 9JS  N1   N  NH1   0  -0.757   2.7739  -0.7684  -0.2030
 9JS  C17  C  C     0   0.490  -7.5326   0.2762   0.3090

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
 9JS  C7   C6   single    1.499  0.020  1.499
 9JS  C6   C1   aromatic  1.390  0.020  1.390
 9JS  C6   C5   aromatic  1.397  0.020  1.397
 9JS  C1   C2   aromatic  1.384  0.020  1.384
 9JS  C2   C3   aromatic  1.397  0.020  1.397
 9JS  C5   O1   single    1.349  0.020  1.349
 9JS  C5   C4   aromatic  1.392  0.020  1.392
 9JS  S1   N2   single    1.619  0.020  1.619
 9JS  S1   N3   single    1.618  0.020  1.618
 9JS  N2   C8   double    1.296  0.020  1.296
 9JS  C3   C4   aromatic  1.395  0.020  1.395
 9JS  C3   N1   single    1.391  0.020  1.391
 9JS  N1   C8   single    1.353  0.020  1.353
 9JS  C8   C10  single    1.477  0.020  1.477
 9JS  N3   C9   double    1.294  0.020  1.294
 9JS  C9   C10  single    1.475  0.020  1.475
 9JS  C9   N4   single    1.359  0.020  1.359
 9JS  C10  O2   double    1.220  0.020  1.220
 9JS  C12  C13  aromatic  1.379  0.020  1.379
 9JS  C12  C11  aromatic  1.401  0.020  1.401
 9JS  C13  C14  aromatic  1.396  0.020  1.396
 9JS  N5   C17  single    1.343  0.020  1.343
 9JS  N4   C11  single    1.383  0.020  1.383
 9JS  C11  C16  aromatic  1.398  0.020  1.398
 9JS  C14  C17  single    1.492  0.020  1.492
 9JS  C14  C15  aromatic  1.391  0.020  1.391
 9JS  C17  O3   double    1.225  0.020  1.225
 9JS  C16  C15  aromatic  1.385  0.020  1.385
 9JS  C4   H3   single    0.930  0.020  1.080
 9JS  C7   H5   single    0.970  0.020  1.090
 9JS  C7   H6   single    0.970  0.020  1.090
 9JS  C7   H7   single    0.970  0.020  1.090
 9JS  C12  H10  single    0.930  0.020  1.080
 9JS  C13  H11  single    0.930  0.020  1.080
 9JS  N1   H8   single    0.860  0.020  1.020
 9JS  C1   H1   single    0.930  0.020  1.080
 9JS  C2   H2   single    0.930  0.020  1.080
 9JS  O1   H4   single    0.850  0.020  0.980
 9JS  N4   H9   single    0.860  0.020  1.020
 9JS  C15  H12  single    0.930  0.020  1.080
 9JS  C16  H13  single    0.930  0.020  1.080
 9JS  N5   H14  single    0.860  0.020  1.020
 9JS  N5   H15  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
 9JS  H3   C4   C3   120.67  3.000
 9JS  H3   C4   C5   119.51  3.000
 9JS  C3   C4   C5   119.82  3.000
 9JS  C17  C14  C15  118.43  3.000
 9JS  C15  C14  C13  117.87  3.000
 9JS  C17  C14  C13  123.69  3.000
 9JS  O1   C5   C6   117.00  3.000
 9JS  O1   C5   C4   121.09  3.000
 9JS  C6   C5   C4   121.91  3.000
 9JS  C1   C6   C7   122.03  3.000
 9JS  C1   C6   C5   116.91  3.000
 9JS  C7   C6   C5   121.07  3.000
 9JS  C16  C11  N4   124.93  3.000
 9JS  C16  C11  C12  118.56  3.000
 9JS  N4   C11  C12  116.51  3.000
 9JS  H7   C7   H6   107.59  3.000
 9JS  H7   C7   H5   107.60  3.000
 9JS  H6   C7   H5   106.89  3.000
 9JS  H7   C7   C6   110.67  3.000
 9JS  H6   C7   C6   111.89  3.000
 9JS  H5   C7   C6   111.96  3.000
 9JS  N2   C8   N1   122.81  3.000
 9JS  N1   C8   C10  113.53  3.000
 9JS  N2   C8   C10  123.66  3.000
 9JS  N4   C9   N3   122.64  3.000
 9JS  N4   C9   C10  113.46  3.000
 9JS  N3   C9   C10  123.90  3.000
 9JS  O2   C10  C9   121.30  3.000
 9JS  O2   C10  C8   121.31  3.000
 9JS  C9   C10  C8   117.39  3.000
 9JS  H10  C12  C13  119.37  3.000
 9JS  H10  C12  C11  119.71  3.000
 9JS  C13  C12  C11  120.92  3.000
 9JS  H11  C13  C12  117.65  3.000
 9JS  H11  C13  C14  121.43  3.000
 9JS  C12  C13  C14  120.90  3.000
 9JS  S1   N2   C8   123.10  3.000
 9JS  C2   C3   N1   116.66  3.000
 9JS  N1   C3   C4   124.27  3.000
 9JS  C2   C3   C4   119.07  3.000
 9JS  S1   N3   C9   123.03  3.000
 9JS  H1   C1   C2   118.82  3.000
 9JS  H1   C1   C6   118.73  3.000
 9JS  C2   C1   C6   122.45  3.000
 9JS  H2   C2   C1   120.00  3.000
 9JS  H2   C2   C3   120.16  3.000
 9JS  C1   C2   C3   119.83  3.000
 9JS  H4   O1   C5   110.52  3.000
 9JS  N3   S1   N2   108.91  3.000
 9JS  H9   N4   C9   113.88  3.000
 9JS  H9   N4   C11  115.41  3.000
 9JS  C9   N4   C11  130.68  3.000
 9JS  H12  C15  C16  118.45  3.000
 9JS  H12  C15  C14  119.53  3.000
 9JS  C16  C15  C14  122.02  3.000
 9JS  H13  C16  C15  119.36  3.000
 9JS  H13  C16  C11  120.92  3.000
 9JS  C15  C16  C11  119.72  3.000
 9JS  H15  N5   H14  116.66  3.000
 9JS  H15  N5   C17  119.38  3.000
 9JS  H14  N5   C17  123.16  3.000
 9JS  H8   N1   C3   115.09  3.000
 9JS  H8   N1   C8   114.04  3.000
 9JS  C3   N1   C8   130.86  3.000
 9JS  N5   C17  O3   122.21  3.000
 9JS  O3   C17  C14  121.01  3.000
 9JS  N5   C17  C14  116.78  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
 9JS  CONST_01  C1   C6   C5   C4     0.00   0.0  0
 9JS  CONST_02  C1   C2   C3   C4     0.00   0.0  0
 9JS  CONST_03  C11  C12  C13  C14    0.00   0.0  0
 9JS  CONST_04  C11  C16  C15  C14    0.00   0.0  0
 9JS  CONST_05  C2   C1   C6   C5     0.00   0.0  0
 9JS  CONST_06  C2   C3   C4   C5     0.00   0.0  0
 9JS  CONST_07  C3   C2   C1   C6     0.00   0.0  0
 9JS  CONST_08  C3   C4   C5   C6     0.00   0.0  0
 9JS  CONST_09  C15  C14  C13  C12    0.00   0.0  0
 9JS  CONST_10  C15  C16  C11  C12    0.00   0.0  0
 9JS  CONST_11  C16  C11  C12  C13    0.00   0.0  0
 9JS  CONST_12  C16  C15  C14  C13    0.00   0.0  0
 9JS  CONST_13  S1   N2   C8   C10    0.00   0.0  0
 9JS  CONST_14  S1   N3   C9   C10    0.00   0.0  0
 9JS  CONST_15  C7   C6   C5   C4   180.00   0.0  0
 9JS  CONST_16  N1   C3   C4   C5   180.00   0.0  0
 9JS  CONST_17  C2   C1   C6   C7   180.00   0.0  0
 9JS  CONST_18  C17  C14  C13  C12  180.00   0.0  0
 9JS  CONST_19  N4   C11  C12  C13  180.00   0.0  0
 9JS  CONST_20  C1   C2   C3   N1   180.00   0.0  0
 9JS  CONST_21  O1   C5   C4   C3   180.00   0.0  0
 9JS  CONST_22  O1   C5   C6   C1   180.00   0.0  0
 9JS  CONST_23  C15  C16  C11  N4   180.00   0.0  0
 9JS  CONST_24  C17  C14  C15  C16  180.00   0.0  0
 9JS  CONST_25  C8   N1   C3   C4     0.00   0.0  0
 9JS  CONST_26  N3   C9   N4   C11    0.00   0.0  0
 9JS  CONST_27  C10  C9   N4   C11  180.00   0.0  0
 9JS  CONST_28  C2   C3   N1   C8   180.00   0.0  0
 9JS  CONST_29  C12  C11  N4   C9   180.00   0.0  0
 9JS  CONST_30  C16  C11  N4   C9     0.00   0.0  0
 9JS  CONST_31  C3   N1   C8   C10  180.00   0.0  0
 9JS  CONST_32  C3   N1   C8   N2     0.00   0.0  0
 9JS  CONST_33  S1   N2   C8   N1   180.00   0.0  0
 9JS  CONST_34  N4   C9   N3   S1   180.00   0.0  0
 9JS  CONST_35  H2   C2   C3   C4   180.00   0.0  0
 9JS  CONST_36  H10  C12  C13  C14  180.00   0.0  0
 9JS  CONST_37  H13  C16  C15  C14  180.00   0.0  0
 9JS  CONST_38  H1   C1   C6   C5   180.00   0.0  0
 9JS  CONST_39  H3   C4   C5   C6   180.00   0.0  0
 9JS  CONST_40  H11  C13  C12  C11  180.00   0.0  0
 9JS  CONST_41  H12  C15  C16  C11  180.00   0.0  0
 9JS  CONST_42  H8   N1   C3   C4   180.00   0.0  0
 9JS  CONST_43  H9   N4   C11  C12    0.00   0.0  0
 9JS  CONST_44  H14  N5   C17  C14    0.00   0.0  0
 9JS  CONST_45  H15  N5   C17  C14  180.00   0.0  0
 9JS  Var_01    N3   C9   C10  C8     0.88  30.0  1
 9JS  Var_02    N2   C8   C10  C9    -0.89  30.0  1
 9JS  Var_03    N5   C17  C14  C13  -16.48  30.0  2
 9JS  Var_04    H5   C7   C6   C5   -58.42  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
 9JS  plan-1  C4   0.020
 9JS  plan-1  C5   0.020
 9JS  plan-1  C6   0.020
 9JS  plan-1  C7   0.020
 9JS  plan-1  C3   0.020
 9JS  plan-1  C1   0.020
 9JS  plan-1  C2   0.020
 9JS  plan-1  O1   0.020
 9JS  plan-1  H3   0.020
 9JS  plan-1  H1   0.020
 9JS  plan-1  H2   0.020
 9JS  plan-1  N1   0.020
 9JS  plan-2  C14  0.020
 9JS  plan-2  C11  0.020
 9JS  plan-2  C12  0.020
 9JS  plan-2  C13  0.020
 9JS  plan-2  N4   0.020
 9JS  plan-2  C15  0.020
 9JS  plan-2  C16  0.020
 9JS  plan-2  H10  0.020
 9JS  plan-2  H11  0.020
 9JS  plan-2  H12  0.020
 9JS  plan-2  H13  0.020
 9JS  plan-2  C17  0.020
 9JS  plan-3  C14  0.020
 9JS  plan-3  O3   0.020
 9JS  plan-3  N5   0.020
 9JS  plan-3  H14  0.020
 9JS  plan-3  H15  0.020
 9JS  plan-3  C17  0.020
 9JS  plan-4  C11  0.020
 9JS  plan-4  C9   0.020
 9JS  plan-4  C10  0.020
 9JS  plan-4  N3   0.020
 9JS  plan-4  S1   0.020
 9JS  plan-4  N4   0.020
 9JS  plan-4  H9   0.020
 9JS  plan-5  C8   0.020
 9JS  plan-5  C10  0.020
 9JS  plan-5  N2   0.020
 9JS  plan-5  C3   0.020
 9JS  plan-5  S1   0.020
 9JS  plan-5  H8   0.020
 9JS  plan-5  N1   0.020
 9JS  plan-6  C8   0.020
 9JS  plan-6  C9   0.020
 9JS  plan-6  C10  0.020
 9JS  plan-6  O2   0.020

