# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 20 20:55:26 2020
#   Inital geometry file: a 117 line input string
#   Ligand name: (2S)-2-[(2,1,3-benzothiadiazol-4-ylsulfonyl)amino]-2-phenyl-N-pyridin-4-ylethanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C(Nc1ccncc1)[C@@H](N[S](=O)(=O)c2cccc3nsnc23)c4ccccc4
#
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
 CM6  CM6  (2S)-2-[(2,1,3-benzothiadiazol-4-ylsulfonyl)amino]-2-phenyl-N-pyridin-4-ylethanamide  ligand  44  29  .  2021-08-07  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_CM6
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
 CM6  O1   O  O     0  -0.427   2.3786  -1.2617   1.6109
 CM6  C1   C  C     0   0.579   2.1691  -0.7785   0.5218
 CM6  N1   N  NH1   0  -0.739   3.0951  -0.1393  -0.2390
 CM6  C2   C  CR6   0   0.471   4.4335   0.1029   0.0391
 CM6  C3   C  CR16  0  -0.420   5.1604   0.8360  -0.9011
 CM6  C4   C  CR16  0  -0.061   6.4969   1.0921  -0.6673
 CM6  N2   N  N     0  -0.416   7.1524   0.6800   0.4136
 CM6  C5   C  CR16  0  -0.069   6.4528  -0.0146   1.3017
 CM6  C6   C  CR16  0  -0.374   5.1090  -0.3330   1.1786
 CM6  C7   C  CH1   0  -0.334   0.7877  -0.8176  -0.1442
 CM6  N3   N  NC1   0  -0.715  -0.0886  -1.6255   0.6842
 CM6  S1   S  S     0   1.393  -1.3767  -2.3961   0.0141
 CM6  O2   O  OS    0  -0.644  -2.0580  -3.0541   1.1115
 CM6  O3   O  OS    0  -0.642  -0.8848  -3.1652  -1.1146
 CM6  C8   C  CR6   0  -0.229  -2.4312  -1.1333  -0.6307
 CM6  C9   C  CR16  0  -0.248  -2.7563  -1.0859  -1.9517
 CM6  C10  C  CR16  0  -0.248  -3.5499  -0.0273  -2.4783
 CM6  C11  C  CR16  0  -0.253  -3.9894   0.9973  -1.6983
 CM6  C12  C  CR56  0   0.253  -3.6583   0.9765  -0.3196
 CM6  N4   N  N     0  -0.540  -3.9890   1.8805   0.5926
 CM6  S2   S  S2    0   0.646  -3.3751   1.3897   1.9974
 CM6  N5   N  N     0  -0.552  -2.6733   0.0138   1.5283
 CM6  C13  C  CR56  0   0.283  -2.8942  -0.1040   0.2293
 CM6  C14  C  CR6   0   0.106   0.2654   0.5815  -0.3984
 CM6  C15  C  CR16  0  -0.294  -0.1187   0.9665  -1.6769
 CM6  C16  C  CR16  0  -0.232  -0.6811   2.2176  -1.8939
 CM6  C17  C  CR16  0  -0.252  -0.8531   3.0944  -0.8336
 CM6  C18  C  CR16  0  -0.248  -0.4517   2.7228   0.4442
 CM6  C19  C  CR16  0  -0.288   0.1045   1.4720   0.6608
 CM6  H1   H  HNH1  0   0.424   2.7731   0.2379  -1.1197
 CM6  H3   H  HCR6  0   0.287   4.6901   1.2053  -1.8036
 CM6  H4   H  HCR6  0   0.269   7.0643   1.6614  -1.3950
 CM6  H5   H  HCR6  0   0.267   6.9886  -0.3514   2.1824
 CM6  H6   H  HCR6  0   0.292   4.6275  -0.9026   1.9549
 CM6  H7   H  HCH1  0   0.331   0.9089  -1.3314  -1.1030
 CM6  HA   H  HNC1  0   0.422  -0.3000  -1.2482   1.6029
 CM6  H9   H  HCR6  0   0.301  -2.3976  -1.8482  -2.6300
 CM6  H10  H  HCR6  0   0.288  -3.7843  -0.0420  -3.5334
 CM6  H11  H  HCR6  0   0.293  -4.5707   1.8128  -2.1054
 CM6  H15  H  HCR6  0   0.268   0.0008   0.2800  -2.5067
 CM6  H16  H  HCR6  0   0.261  -0.9929   2.5006  -2.8903
 CM6  H17  H  HCR6  0   0.262  -1.2978   4.0667  -1.0005
 CM6  H18  H  HCR6  0   0.265  -0.5728   3.4080   1.2729
 CM6  H19  H  HCR6  0   0.264   0.4020   1.1903   1.6647

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
 CM6  O1   C1   double    1.210  0.020  1.210
 CM6  C1   N1   single    1.358  0.020  1.358
 CM6  C1   C7   single    1.534  0.020  1.534
 CM6  N1   C2   single    1.388  0.020  1.388
 CM6  N1   H1   single    0.860  0.020  1.020
 CM6  C2   C3   aromatic  1.396  0.020  1.396
 CM6  C2   C6   aromatic  1.395  0.020  1.395
 CM6  C3   C4   aromatic  1.381  0.020  1.381
 CM6  C3   H3   single    0.930  0.020  1.080
 CM6  C4   N2   aromatic  1.330  0.020  1.330
 CM6  C4   H4   single    0.930  0.020  1.080
 CM6  N2   C5   aromatic  1.327  0.020  1.327
 CM6  C5   C6   aromatic  1.387  0.020  1.387
 CM6  C5   H5   single    0.930  0.020  1.080
 CM6  C6   H6   single    0.930  0.020  1.080
 CM6  C7   N3   single    1.451  0.020  1.451
 CM6  C7   C14  single    1.515  0.020  1.515
 CM6  C7   H7   single    0.970  0.020  1.090
 CM6  N3   S1   single    1.644  0.020  1.644
 CM6  N3   HA   single    0.890  0.020  1.040
 CM6  S1   O2   double    1.450  0.020  1.450
 CM6  S1   O3   double    1.452  0.020  1.452
 CM6  S1   C8   single    1.767  0.020  1.767
 CM6  C8   C9   aromatic  1.361  0.020  1.361
 CM6  C8   C13  aromatic  1.419  0.020  1.419
 CM6  C9   C10  aromatic  1.424  0.020  1.424
 CM6  C9   H9   single    0.930  0.020  1.080
 CM6  C10  C11  aromatic  1.361  0.020  1.361
 CM6  C10  H10  single    0.930  0.020  1.080
 CM6  C11  C12  aromatic  1.418  0.020  1.418
 CM6  C11  H11  single    0.930  0.020  1.080
 CM6  C12  N4   aromatic  1.326  0.020  1.326
 CM6  C12  C13  aromatic  1.433  0.020  1.433
 CM6  N4   S2   aromatic  1.610  0.020  1.610
 CM6  S2   N5   aromatic  1.614  0.020  1.614
 CM6  N5   C13  aromatic  1.323  0.020  1.323
 CM6  C14  C15  aromatic  1.389  0.020  1.389
 CM6  C14  C19  aromatic  1.393  0.020  1.393
 CM6  C15  C16  aromatic  1.389  0.020  1.389
 CM6  C15  H15  single    0.930  0.020  1.080
 CM6  C16  C17  aromatic  1.387  0.020  1.387
 CM6  C16  H16  single    0.930  0.020  1.080
 CM6  C17  C18  aromatic  1.390  0.020  1.390
 CM6  C17  H17  single    0.930  0.020  1.080
 CM6  C18  C19  aromatic  1.386  0.020  1.386
 CM6  C18  H18  single    0.930  0.020  1.080
 CM6  C19  H19  single    0.930  0.020  1.080

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
 CM6  C7   C1   N1   112.50  3.000
 CM6  C7   C1   O1   122.45  3.000
 CM6  N1   C1   O1   125.04  3.000
 CM6  H1   N1   C2   114.62  3.000
 CM6  H1   N1   C1   116.52  3.000
 CM6  C2   N1   C1   128.84  3.000
 CM6  C6   C2   C3   117.52  3.000
 CM6  C6   C2   N1   125.18  3.000
 CM6  C3   C2   N1   117.29  3.000
 CM6  H3   C3   C4   119.89  3.000
 CM6  H3   C3   C2   120.95  3.000
 CM6  C4   C3   C2   119.16  3.000
 CM6  H4   C4   N2   116.77  3.000
 CM6  H4   C4   C3   119.36  3.000
 CM6  N2   C4   C3   123.87  3.000
 CM6  C5   N2   C4   116.51  3.000
 CM6  H5   C5   C6   118.65  3.000
 CM6  H5   C5   N2   116.47  3.000
 CM6  C6   C5   N2   124.88  3.000
 CM6  H6   C6   C5   119.40  3.000
 CM6  H6   C6   C2   122.55  3.000
 CM6  C5   C6   C2   118.05  3.000
 CM6  H7   C7   C14  108.95  3.000
 CM6  H7   C7   N3   107.79  3.000
 CM6  C14  C7   N3   113.68  3.000
 CM6  H7   C7   C1   107.01  3.000
 CM6  C14  C7   C1   111.08  3.000
 CM6  N3   C7   C1   108.06  3.000
 CM6  HA   N3   S1   112.32  3.000
 CM6  HA   N3   C7   115.81  3.000
 CM6  S1   N3   C7   120.09  3.000
 CM6  C8   S1   O3   107.29  3.000
 CM6  C8   S1   O2   108.67  3.000
 CM6  O3   S1   O2   120.49  3.000
 CM6  C8   S1   N3   106.34  3.000
 CM6  O3   S1   N3   107.44  3.000
 CM6  O2   S1   N3   105.81  3.000
 CM6  C13  C8   C9   119.01  3.000
 CM6  C13  C8   S1   119.47  3.000
 CM6  C9   C8   S1   121.43  3.000
 CM6  H9   C9   C10  118.48  3.000
 CM6  H9   C9   C8   120.32  3.000
 CM6  C10  C9   C8   121.19  3.000
 CM6  H10  C10  C11  119.99  3.000
 CM6  H10  C10  C9   118.14  3.000
 CM6  C11  C10  C9   121.86  3.000
 CM6  H11  C11  C12  120.18  3.000
 CM6  H11  C11  C10  121.73  3.000
 CM6  C12  C11  C10  118.09  3.000
 CM6  C13  C12  N4   112.56  3.000
 CM6  C13  C12  C11  120.53  3.000
 CM6  N4   C12  C11  126.91  3.000
 CM6  S2   N4   C12  107.30  3.000
 CM6  N5   S2   N4    99.91  3.000
 CM6  C13  N5   S2   106.78  3.000
 CM6  N5   C13  C12  113.46  3.000
 CM6  N5   C13  C8   127.25  3.000
 CM6  C12  C13  C8   119.27  3.000
 CM6  C19  C14  C15  119.38  3.000
 CM6  C19  C14  C7   120.17  3.000
 CM6  C15  C14  C7   120.38  3.000
 CM6  H15  C15  C16  119.72  3.000
 CM6  H15  C15  C14  119.91  3.000
 CM6  C16  C15  C14  120.36  3.000
 CM6  H16  C16  C17  120.21  3.000
 CM6  H16  C16  C15  119.76  3.000
 CM6  C17  C16  C15  120.03  3.000
 CM6  H17  C17  C18  120.05  3.000
 CM6  H17  C17  C16  120.08  3.000
 CM6  C18  C17  C16  119.87  3.000
 CM6  H18  C18  C19  119.78  3.000
 CM6  H18  C18  C17  120.16  3.000
 CM6  C19  C18  C17  120.06  3.000
 CM6  H19  C19  C18  119.29  3.000
 CM6  H19  C19  C14  120.41  3.000
 CM6  C18  C19  C14  120.29  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
 CM6  CONST_01  N2   C4   C3   C2     0.00   0.0  0
 CM6  CONST_02  N2   C5   C6   C2     0.00   0.0  0
 CM6  CONST_03  C5   C6   C2   C3     0.00   0.0  0
 CM6  CONST_04  C5   N2   C4   C3     0.00   0.0  0
 CM6  CONST_05  C6   C2   C3   C4     0.00   0.0  0
 CM6  CONST_06  C6   C5   N2   C4     0.00   0.0  0
 CM6  CONST_07  C11  C10  C9   C8     0.00   0.0  0
 CM6  CONST_08  C11  C12  C13  C8     0.00   0.0  0
 CM6  CONST_09  N4   C12  C13  C8   180.00   0.0  0
 CM6  CONST_10  S2   N5   C13  C8   180.00   0.0  0
 CM6  CONST_11  C12  C13  C8   C9     0.00   0.0  0
 CM6  CONST_12  N5   C13  C8   C9   180.00   0.0  0
 CM6  CONST_13  C12  C11  C10  C9     0.00   0.0  0
 CM6  CONST_14  C13  C8   C9   C10    0.00   0.0  0
 CM6  CONST_15  N4   C12  C11  C10  180.00   0.0  0
 CM6  CONST_16  C13  C12  C11  C10    0.00   0.0  0
 CM6  CONST_17  S2   N4   C12  C11  180.00   0.0  0
 CM6  CONST_18  N5   C13  C12  C11  180.00   0.0  0
 CM6  CONST_19  N5   S2   N4   C12    0.00   0.0  0
 CM6  CONST_20  S2   N5   C13  C12    0.00   0.0  0
 CM6  CONST_21  N5   C13  C12  N4     0.00   0.0  0
 CM6  CONST_22  C13  N5   S2   N4     0.00   0.0  0
 CM6  CONST_23  C13  C12  N4   S2     0.00   0.0  0
 CM6  CONST_24  C17  C16  C15  C14    0.00   0.0  0
 CM6  CONST_25  C17  C18  C19  C14    0.00   0.0  0
 CM6  CONST_26  C18  C19  C14  C15    0.00   0.0  0
 CM6  CONST_27  C18  C17  C16  C15    0.00   0.0  0
 CM6  CONST_28  C19  C14  C15  C16    0.00   0.0  0
 CM6  CONST_29  C19  C18  C17  C16    0.00   0.0  0
 CM6  CONST_30  C4   C3   C2   N1   180.00   0.0  0
 CM6  CONST_31  C5   C6   C2   N1   180.00   0.0  0
 CM6  CONST_32  C16  C15  C14  C7   180.00   0.0  0
 CM6  CONST_33  C18  C19  C14  C7   180.00   0.0  0
 CM6  CONST_34  C10  C9   C8   S1   180.00   0.0  0
 CM6  CONST_35  C12  C13  C8   S1   180.00   0.0  0
 CM6  CONST_36  N5   C13  C8   S1     0.00   0.0  0
 CM6  CONST_37  H4   C4   C3   C2   180.00   0.0  0
 CM6  CONST_38  H5   C5   C6   C2   180.00   0.0  0
 CM6  CONST_39  H6   C6   C2   C3   180.00   0.0  0
 CM6  CONST_40  H3   C3   C4   N2   180.00   0.0  0
 CM6  CONST_41  H10  C10  C9   C8   180.00   0.0  0
 CM6  CONST_42  H11  C11  C10  C9   180.00   0.0  0
 CM6  CONST_43  H9   C9   C10  C11  180.00   0.0  0
 CM6  CONST_44  H16  C16  C15  C14  180.00   0.0  0
 CM6  CONST_45  H18  C18  C19  C14  180.00   0.0  0
 CM6  CONST_46  H19  C19  C14  C15  180.00   0.0  0
 CM6  CONST_47  H17  C17  C16  C15  180.00   0.0  0
 CM6  CONST_48  H15  C15  C16  C17  180.00   0.0  0
 CM6  CONST_49  C3   C2   N1   C1   180.00   0.0  0
 CM6  CONST_50  C6   C2   N1   C1     0.00   0.0  0
 CM6  CONST_51  H1   N1   C2   C3     0.00   0.0  0
 CM6  CONST_52  C2   N1   C1   O1     0.00   0.0  0
 CM6  CONST_53  C7   C1   N1   C2   180.00   0.0  0
 CM6  Var_01    C9   C8   S1   N3   120.83  30.0  2
 CM6  Var_02    C8   S1   N3   C7   -62.23  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
 CM6  chir_01  C7  C1  N3  C14  negativ

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
 CM6  plan-1  N1   0.020
 CM6  plan-1  C2   0.020
 CM6  plan-1  C3   0.020
 CM6  plan-1  C4   0.020
 CM6  plan-1  N2   0.020
 CM6  plan-1  C5   0.020
 CM6  plan-1  C6   0.020
 CM6  plan-1  H3   0.020
 CM6  plan-1  H4   0.020
 CM6  plan-1  H5   0.020
 CM6  plan-1  H6   0.020
 CM6  plan-2  C7   0.020
 CM6  plan-2  C14  0.020
 CM6  plan-2  C15  0.020
 CM6  plan-2  C16  0.020
 CM6  plan-2  C17  0.020
 CM6  plan-2  C18  0.020
 CM6  plan-2  C19  0.020
 CM6  plan-2  H15  0.020
 CM6  plan-2  H16  0.020
 CM6  plan-2  H17  0.020
 CM6  plan-2  H18  0.020
 CM6  plan-2  H19  0.020
 CM6  plan-3  S1   0.020
 CM6  plan-3  C8   0.020
 CM6  plan-3  C9   0.020
 CM6  plan-3  C10  0.020
 CM6  plan-3  C11  0.020
 CM6  plan-3  C12  0.020
 CM6  plan-3  N4   0.020
 CM6  plan-3  S2   0.020
 CM6  plan-3  N5   0.020
 CM6  plan-3  C13  0.020
 CM6  plan-3  H9   0.020
 CM6  plan-3  H10  0.020
 CM6  plan-3  H11  0.020
 CM6  plan-4  O1   0.020
 CM6  plan-4  C1   0.020
 CM6  plan-4  N1   0.020
 CM6  plan-4  C2   0.020
 CM6  plan-4  C7   0.020
 CM6  plan-4  H1   0.020

