# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 09:29:51 2022
#   Inital geometry file: a 107 line input string
#   Ligand name: 3-{[2-(pyrrolidin-1-yl)phenyl]amino}-1H-1lambda~6~,2-benzothiazole-1,1-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=[S]1(=O)N=C(Nc2ccccc2N3CCCC3)c4ccccc14
#
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
 HNJ  HNJ  3-{[2-(pyrrolidin-1-yl)phenyl]amino}-1H-1lambda~6~,2-benzothiazole-1,1-dione  ligand  40  23  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_HNJ
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
 HNJ  C1   C  CH2   0  -0.469  -3.1528   2.6315  -1.2106
 HNJ  C2   C  CH2   0  -0.460  -3.9361   2.7118   0.1173
 HNJ  O1   O  OS    0  -0.651   3.8287  -1.6928   1.0595
 HNJ  O2   O  OS    0  -0.651   3.6014  -1.4393  -1.3988
 HNJ  C3   C  CH2   0  -0.287  -4.1245   1.2563   0.5336
 HNJ  C4   C  CH2   0  -0.309  -2.7900   1.1512  -1.3638
 HNJ  C5   C  CR6   0   0.255  -2.7617  -0.7660   0.1466
 HNJ  C6   C  CR16  0  -0.305  -3.8059  -1.6801   0.1709
 HNJ  C7   C  CR16  0  -0.259  -3.5530  -3.0385   0.3178
 HNJ  N1   N  NR5   0  -0.554  -2.9292   0.6244  -0.0030
 HNJ  C8   C  CR16  0  -0.261  -2.2486  -3.4915   0.4352
 HNJ  C9   C  CR16  0  -0.301  -1.1872  -2.5959   0.4299
 HNJ  C10  C  CR6   0   0.317  -1.4435  -1.2370   0.2965
 HNJ  C11  C  CR5   0   0.548   0.8461  -0.3047   0.2304
 HNJ  C12  C  CR56  0  -0.223   2.9823   0.6553   0.1268
 HNJ  C13  C  CR16  0  -0.280   3.9629   1.6219   0.1204
 HNJ  C14  C  CR16  0  -0.244   3.5503   2.9410   0.2844
 HNJ  C15  C  CR16  0  -0.227   2.2044   3.2537   0.4455
 HNJ  C16  C  CR16  0  -0.306   1.2317   2.2602   0.4490
 HNJ  C17  C  CR56  0   0.123   1.6407   0.9476   0.2875
 HNJ  N3   N  N     0  -0.641   1.5122  -1.4094   0.0516
 HNJ  S1   S  S     0   1.391   3.1256  -1.1027  -0.0674
 HNJ  H1   H  HCH2  0   0.244  -3.7434   2.9726  -2.0598
 HNJ  H2   H  HCH2  0   0.240  -3.3545   3.2436   0.8707
 HNJ  H3   H  HCH2  0   0.251  -4.1858   1.1138   1.6129
 HNJ  H4   H  HCH2  0   0.233  -3.4861   0.6479  -2.0478
 HNJ  H5   H  HCR6  0   0.265  -4.8263  -1.3353   0.0661
 HNJ  H6   H  HCR6  0   0.261  -4.3766  -3.7396   0.3317
 HNJ  H7   H  HCR6  0   0.261  -2.0471  -4.5490   0.5427
 HNJ  H8   H  HCR6  0   0.288  -0.1758  -2.9535   0.5450
 HNJ  H9   H  HNH1  0   0.427  -0.8959   0.6797   0.4840
 HNJ  H10  H  HCR6  0   0.294   5.0081   1.3749  -0.0071
 HNJ  H11  H  HCR6  0   0.286   4.2865   3.7328   0.2856
 HNJ  H12  H  HCR6  0   0.286   1.9083   4.2860   0.5708
 HNJ  H13  H  HCR6  0   0.264   0.1916   2.5318   0.5813
 HNJ  H14  H  HCH2  0   0.242  -2.2597   3.2555  -1.1738
 HNJ  H15  H  HCH2  0   0.242  -4.8894   3.2283   0.0134
 HNJ  H16  H  HCH2  0   0.216  -5.0444   0.8548   0.0864
 HNJ  H17  H  HCH2  0   0.248  -1.7823   0.9886  -1.7500
 HNJ  N2   N  NH1   0  -0.749  -0.4712  -0.2339   0.3474

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
 HNJ  C1   C4   single    1.532  0.020  1.532
 HNJ  C1   C2   single    1.544  0.020  1.544
 HNJ  C4   N1   single    1.466  0.020  1.466
 HNJ  C2   C3   single    1.526  0.020  1.526
 HNJ  N1   C3   single    1.455  0.020  1.455
 HNJ  N1   C5   single    1.408  0.020  1.408
 HNJ  C6   C5   aromatic  1.388  0.020  1.388
 HNJ  C6   C7   aromatic  1.390  0.020  1.390
 HNJ  C5   C10  aromatic  1.408  0.020  1.408
 HNJ  C7   C8   aromatic  1.386  0.020  1.386
 HNJ  C10  N2   single    1.398  0.020  1.398
 HNJ  C10  C9   aromatic  1.389  0.020  1.389
 HNJ  C8   C9   aromatic  1.389  0.020  1.389
 HNJ  N2   C11  single    1.324  0.020  1.324
 HNJ  C16  C15  aromatic  1.390  0.020  1.390
 HNJ  C16  C17  aromatic  1.384  0.020  1.384
 HNJ  C15  C14  aromatic  1.391  0.020  1.391
 HNJ  C11  C17  single    1.484  0.020  1.484
 HNJ  C11  N3   double    1.302  0.020  1.302
 HNJ  C17  C12  aromatic  1.382  0.020  1.382
 HNJ  N3   S1   single    1.647  0.020  1.647
 HNJ  C14  C13  aromatic  1.392  0.020  1.392
 HNJ  C12  C13  aromatic  1.377  0.020  1.377
 HNJ  C12  S1   single    1.774  0.020  1.774
 HNJ  S1   O2   double    1.453  0.020  1.453
 HNJ  S1   O1   double    1.453  0.020  1.453
 HNJ  C1   H1   single    0.970  0.020  1.090
 HNJ  C2   H2   single    0.970  0.020  1.090
 HNJ  C3   H3   single    0.970  0.020  1.090
 HNJ  C4   H4   single    0.970  0.020  1.090
 HNJ  C6   H5   single    0.930  0.020  1.080
 HNJ  C7   H6   single    0.930  0.020  1.080
 HNJ  C8   H7   single    0.930  0.020  1.080
 HNJ  C9   H8   single    0.930  0.020  1.080
 HNJ  N2   H9   single    0.860  0.020  1.020
 HNJ  C13  H10  single    0.930  0.020  1.080
 HNJ  C14  H11  single    0.930  0.020  1.080
 HNJ  C15  H12  single    0.930  0.020  1.080
 HNJ  C16  H13  single    0.930  0.020  1.080
 HNJ  C1   H14  single    0.970  0.020  1.090
 HNJ  C2   H15  single    0.970  0.020  1.090
 HNJ  C3   H16  single    0.970  0.020  1.090
 HNJ  C4   H17  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
 HNJ  H14  C1   H1   106.94  3.000
 HNJ  H14  C1   C4   111.26  3.000
 HNJ  H1   C1   C4   110.67  3.000
 HNJ  H14  C1   C2   110.91  3.000
 HNJ  H1   C1   C2   112.28  3.000
 HNJ  C4   C1   C2   104.86  3.000
 HNJ  H15  C2   H2   107.55  3.000
 HNJ  H15  C2   C3   111.74  3.000
 HNJ  H2   C2   C3   110.04  3.000
 HNJ  H15  C2   C1   112.75  3.000
 HNJ  H2   C2   C1   110.43  3.000
 HNJ  C3   C2   C1   104.34  3.000
 HNJ  H16  C3   H3   107.94  3.000
 HNJ  H16  C3   N1   112.28  3.000
 HNJ  H3   C3   N1   110.77  3.000
 HNJ  H16  C3   C2   109.93  3.000
 HNJ  H3   C3   C2   113.68  3.000
 HNJ  N1   C3   C2   102.26  3.000
 HNJ  H17  C4   H4   107.26  3.000
 HNJ  H17  C4   N1   111.27  3.000
 HNJ  H4   C4   N1   110.69  3.000
 HNJ  H17  C4   C1   113.46  3.000
 HNJ  H4   C4   C1   110.80  3.000
 HNJ  N1   C4   C1   103.41  3.000
 HNJ  C10  C5   N1   116.93  3.000
 HNJ  C10  C5   C6   118.83  3.000
 HNJ  N1   C5   C6   124.23  3.000
 HNJ  H5   C6   C7   119.56  3.000
 HNJ  H5   C6   C5   119.85  3.000
 HNJ  C7   C6   C5   120.58  3.000
 HNJ  H6   C7   C8   120.25  3.000
 HNJ  H6   C7   C6   119.76  3.000
 HNJ  C8   C7   C6   119.99  3.000
 HNJ  C5   N1   C4   116.24  3.000
 HNJ  C5   N1   C3   119.16  3.000
 HNJ  C4   N1   C3   105.33  3.000
 HNJ  H7   C8   C9   119.24  3.000
 HNJ  H7   C8   C7   120.21  3.000
 HNJ  C9   C8   C7   120.55  3.000
 HNJ  H8   C9   C10  120.49  3.000
 HNJ  H8   C9   C8   120.15  3.000
 HNJ  C10  C9   C8   119.35  3.000
 HNJ  N2   C10  C9   124.75  3.000
 HNJ  C9   C10  C5   120.68  3.000
 HNJ  N2   C10  C5   114.52  3.000
 HNJ  N3   C11  C17  116.56  3.000
 HNJ  N3   C11  N2   124.49  3.000
 HNJ  C17  C11  N2   118.94  3.000
 HNJ  S1   C12  C17  107.49  3.000
 HNJ  S1   C12  C13  129.60  3.000
 HNJ  C17  C12  C13  122.90  3.000
 HNJ  H10  C13  C14  121.12  3.000
 HNJ  H10  C13  C12  121.90  3.000
 HNJ  C14  C13  C12  116.98  3.000
 HNJ  H11  C14  C15  119.60  3.000
 HNJ  H11  C14  C13  119.50  3.000
 HNJ  C15  C14  C13  120.90  3.000
 HNJ  H12  C15  C16  119.37  3.000
 HNJ  H12  C15  C14  119.54  3.000
 HNJ  C16  C15  C14  121.10  3.000
 HNJ  H13  C16  C17  122.40  3.000
 HNJ  H13  C16  C15  119.53  3.000
 HNJ  C17  C16  C15  118.07  3.000
 HNJ  C16  C17  C12  120.05  3.000
 HNJ  C12  C17  C11  109.67  3.000
 HNJ  C16  C17  C11  130.27  3.000
 HNJ  S1   N3   C11  110.68  3.000
 HNJ  N3   S1   C12   95.60  3.000
 HNJ  C12  S1   O2   110.86  3.000
 HNJ  N3   S1   O2   110.11  3.000
 HNJ  O2   S1   O1   117.25  3.000
 HNJ  C12  S1   O1   110.89  3.000
 HNJ  N3   S1   O1   110.02  3.000
 HNJ  H9   N2   C11  118.39  3.000
 HNJ  H9   N2   C10  111.05  3.000
 HNJ  C11  N2   C10  130.56  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
 HNJ  CONST_01  C8   C7   C6   C5     0.00   0.0  0
 HNJ  CONST_02  C8   C9   C10  C5     0.00   0.0  0
 HNJ  CONST_03  C9   C10  C5   C6     0.00   0.0  0
 HNJ  CONST_04  C9   C8   C7   C6     0.00   0.0  0
 HNJ  CONST_05  C10  C5   C6   C7     0.00   0.0  0
 HNJ  CONST_06  C10  C9   C8   C7     0.00   0.0  0
 HNJ  CONST_07  C15  C16  C17  C12    0.00   0.0  0
 HNJ  CONST_08  C15  C14  C13  C12    0.00   0.0  0
 HNJ  CONST_09  C16  C15  C14  C13    0.00   0.0  0
 HNJ  CONST_10  C16  C17  C12  C13    0.00   0.0  0
 HNJ  CONST_11  C17  C16  C15  C14    0.00   0.0  0
 HNJ  CONST_12  C17  C12  C13  C14    0.00   0.0  0
 HNJ  CONST_13  N1   C5   C6   C7   180.00   0.0  0
 HNJ  CONST_14  C9   C10  C5   N1   180.00   0.0  0
 HNJ  CONST_15  S1   N3   C11  C17    0.00   0.0  0
 HNJ  CONST_16  N2   C10  C5   C6   180.00   0.0  0
 HNJ  CONST_17  N2   C10  C5   N1     0.00   0.0  0
 HNJ  CONST_18  N2   C10  C9   C8   180.00   0.0  0
 HNJ  CONST_19  C11  N2   C10  C5   180.00   0.0  0
 HNJ  CONST_21  C17  C11  N2   C10  180.00   0.0  0
 HNJ  CONST_22  N3   C11  N2   C10    0.00   0.0  0
 HNJ  CONST_23  S1   N3   C11  N2   180.00   0.0  0
 HNJ  CONST_24  H6   C7   C6   C5   180.00   0.0  0
 HNJ  CONST_25  H8   C9   C10  C5   180.00   0.0  0
 HNJ  CONST_26  H7   C8   C7   C6   180.00   0.0  0
 HNJ  CONST_27  H5   C6   C5   N1     0.00   0.0  0
 HNJ  CONST_28  H13  C16  C17  C11    0.00   0.0  0
 HNJ  CONST_29  H11  C14  C13  C12  180.00   0.0  0
 HNJ  CONST_30  H12  C15  C14  C13  180.00   0.0  0
 HNJ  CONST_31  H10  C13  C14  C15  180.00   0.0  0
 HNJ  CONST_32  H9   N2   C10  C5     0.00   0.0  0
 HNJ  Var_01    C3   N1   C4   C1    40.57  30.0  1
 HNJ  Var_02    N1   C3   C2   C1    31.25  30.0  1
 HNJ  Var_03    N1   C4   C1   C2   -19.27  30.0  1
 HNJ  Var_04    C4   N1   C3   C2   -45.20  30.0  1
 HNJ  Var_05    C4   C1   C2   C3    -7.21  30.0  1
 HNJ  Var_06    C6   C5   N1   C3    31.92  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
 HNJ  plan-1  C5   0.020
 HNJ  plan-1  C6   0.020
 HNJ  plan-1  C7   0.020
 HNJ  plan-1  N1   0.020
 HNJ  plan-1  C8   0.020
 HNJ  plan-1  C9   0.020
 HNJ  plan-1  C10  0.020
 HNJ  plan-1  H5   0.020
 HNJ  plan-1  H6   0.020
 HNJ  plan-1  H7   0.020
 HNJ  plan-1  H8   0.020
 HNJ  plan-1  N2   0.020
 HNJ  plan-2  O1   0.020
 HNJ  plan-2  O2   0.020
 HNJ  plan-2  C10  0.020
 HNJ  plan-2  C11  0.020
 HNJ  plan-2  C12  0.020
 HNJ  plan-2  C13  0.020
 HNJ  plan-2  C14  0.020
 HNJ  plan-2  C15  0.020
 HNJ  plan-2  C16  0.020
 HNJ  plan-2  C17  0.020
 HNJ  plan-2  N3   0.020
 HNJ  plan-2  S1   0.020
 HNJ  plan-2  H9   0.020
 HNJ  plan-2  H10  0.020
 HNJ  plan-2  H11  0.020
 HNJ  plan-2  H12  0.020
 HNJ  plan-2  H13  0.020
 HNJ  plan-2  N2   0.020

