# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  9 09:26:31 2020
#   Inital geometry file: a 110 line input string
#   Ligand name: N-methyl-8-(1-methyl-2,2-dioxo-2,3-dihydro-1H-2lambda~6~,1-benzothiazol-5-yl)-1,6-naphthyridine-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNC(=O)c1ccc2cncc(c3ccc4N(C)[S](=O)(=O)Cc4c3)c2n1
#
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
 68U  68U  N-methyl-8-(1-methyl-2,2-dioxo-2,3-dihydro-1H-2lambda~6~,1-benzothiazol-5-yl)-1,6-naphthyridine-2-carboxamide  ligand  42  26  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_68U
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
 68U  C1   C  CH3   0  -0.515  -2.3025   4.3690   0.2254
 68U  C3   C  C     0   0.527  -3.7204   2.3898   0.2470
 68U  C5   C  CR6   0   0.125  -3.7301   0.8849   0.1454
 68U  C7   C  CR66  0   0.286  -2.5318  -1.0488  -0.0846
 68U  C8   C  CR66  0  -0.011  -3.7087  -1.8264  -0.0248
 68U  C11  C  CR16  0  -0.096  -3.5884  -3.2313  -0.0987
 68U  C15  C  CR6   0   0.066  -0.0079  -0.9930  -0.3013
 68U  C16  C  CR16  0  -0.347   1.0592  -1.3802   0.5141
 68U  C17  C  CR56  0  -0.015   2.2629  -0.7125   0.4369
 68U  C18  C  CH2   0  -0.635   3.4851  -0.9583   1.2635
 68U  N22  N  NR5   0  -0.701   3.7027   0.9084  -0.4194
 68U  C23  C  CH3   0  -0.551   4.1947   1.7896  -1.4611
 68U  C24  C  CR56  0   0.457   2.4326   0.3371  -0.4683
 68U  N2   N  NH1   0  -0.633  -2.5137   2.9444   0.1487
 68U  O4   O  O     0  -0.479  -4.7595   3.0166   0.4030
 68U  N6   N  N     0  -0.467  -2.5734   0.2922   0.0114
 68U  C9   C  CR16  0  -0.173  -4.9434  -1.1635   0.1188
 68U  C10  C  CR16  0  -0.294  -4.9614   0.1998   0.2019
 68U  N12  N  N     0  -0.393  -2.4420  -3.8408  -0.2196
 68U  C13  C  CR16  0  -0.125  -1.3209  -3.0937  -0.2861
 68U  C14  C  CR6   0  -0.043  -1.2868  -1.7203  -0.2300
 68U  S19  S  S     0   1.361   4.7792  -0.1804   0.2860
 68U  O21  O  OS    0  -0.647   5.7431   0.5594   1.0788
 68U  C25  C  CR16  0  -0.312   1.3934   0.7240  -1.3001
 68U  C26  C  CR16  0  -0.283   0.1788   0.0607  -1.1959
 68U  H1   H  HCH3  0   0.242  -2.5719   4.7657   1.2053
 68U  H2   H  HCH3  0   0.254  -1.2499   4.5706   0.0511
 68U  H3   H  HCH3  0   0.243  -2.8836   4.8983  -0.5297
 68U  H4   H  HCR6  0   0.278  -4.4829  -3.8451  -0.0533
 68U  H5   H  HCR6  0   0.267   0.9384  -2.1885   1.2249
 68U  H6   H  HCH2  0   0.334   3.4482  -0.4466   2.2269
 68U  H7   H  HCH2  0   0.334   3.7380  -2.0070   1.4139
 68U  H8   H  HCH3  0   0.256   4.2256   1.3050  -2.4384
 68U  H9   H  HCH3  0   0.275   3.5518   2.6653  -1.5167
 68U  H10  H  HCH3  0   0.274   5.1924   2.1369  -1.2014
 68U  H11  H  HNH1  0   0.410  -1.7258   2.3254   0.0349
 68U  H12  H  HCR6  0   0.282  -5.8602  -1.7381   0.1644
 68U  H13  H  HCR6  0   0.281  -5.8859   0.7469   0.3138
 68U  H14  H  HCR6  0   0.272  -0.3972  -3.6483  -0.4095
 68U  H15  H  HCR6  0   0.282   1.5109   1.5229  -2.0194
 68U  H16  H  HCR6  0   0.262  -0.6303   0.3605  -1.8478
 68U  O20  O  OS    0  -0.649   5.2905  -1.1121  -0.7068

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
 68U  C23  N22  single    1.450  0.020  1.450
 68U  N22  S19  single    1.686  0.020  1.686
 68U  N22  C24  single    1.393  0.020  1.393
 68U  O21  S19  double    1.451  0.020  1.451
 68U  C25  C24  aromatic  1.386  0.020  1.386
 68U  C25  C26  aromatic  1.388  0.020  1.388
 68U  S19  O20  double    1.454  0.020  1.454
 68U  S19  C18  single    1.799  0.020  1.799
 68U  C24  C17  aromatic  1.396  0.020  1.396
 68U  C26  C15  aromatic  1.395  0.020  1.395
 68U  C17  C18  single    1.496  0.020  1.496
 68U  C17  C16  aromatic  1.379  0.020  1.379
 68U  C15  C16  aromatic  1.398  0.020  1.398
 68U  C15  C14  single    1.473  0.020  1.473
 68U  C13  C14  aromatic  1.375  0.020  1.375
 68U  C13  N12  aromatic  1.349  0.020  1.349
 68U  C14  C7   aromatic  1.422  0.020  1.422
 68U  N12  C11  aromatic  1.304  0.020  1.304
 68U  C7   N6   aromatic  1.345  0.020  1.345
 68U  C7   C8   aromatic  1.412  0.020  1.412
 68U  N6   C5   aromatic  1.307  0.020  1.307
 68U  C11  C8   aromatic  1.412  0.020  1.412
 68U  C8   C9   aromatic  1.409  0.020  1.409
 68U  N2   C1   single    1.442  0.020  1.442
 68U  N2   C3   single    1.332  0.020  1.332
 68U  C5   C3   single    1.508  0.020  1.508
 68U  C5   C10  aromatic  1.410  0.020  1.410
 68U  C3   O4   double    1.223  0.020  1.223
 68U  C9   C10  aromatic  1.366  0.020  1.366
 68U  C1   H1   single    0.970  0.020  1.090
 68U  C1   H2   single    0.970  0.020  1.090
 68U  C1   H3   single    0.970  0.020  1.090
 68U  C11  H4   single    0.930  0.020  1.080
 68U  C16  H5   single    0.930  0.020  1.080
 68U  C18  H6   single    0.970  0.020  1.090
 68U  C18  H7   single    0.970  0.020  1.090
 68U  C23  H8   single    0.970  0.020  1.090
 68U  C23  H9   single    0.970  0.020  1.090
 68U  C23  H10  single    0.970  0.020  1.090
 68U  N2   H11  single    0.860  0.020  1.020
 68U  C9   H12  single    0.930  0.020  1.080
 68U  C10  H13  single    0.930  0.020  1.080
 68U  C13  H14  single    0.930  0.020  1.080
 68U  C25  H15  single    0.930  0.020  1.080
 68U  C26  H16  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
 68U  H3   C1   H2   108.39  3.000
 68U  H3   C1   H1   108.30  3.000
 68U  H2   C1   H1   108.43  3.000
 68U  H3   C1   N2   111.39  3.000
 68U  H2   C1   N2   108.47  3.000
 68U  H1   C1   N2   111.76  3.000
 68U  O4   C3   N2   124.45  3.000
 68U  O4   C3   C5   120.95  3.000
 68U  N2   C3   C5   114.60  3.000
 68U  C10  C5   N6   123.83  3.000
 68U  C10  C5   C3   119.18  3.000
 68U  N6   C5   C3   116.99  3.000
 68U  C14  C7   N6   120.34  3.000
 68U  N6   C7   C8   121.35  3.000
 68U  C14  C7   C8   118.30  3.000
 68U  C9   C8   C11  123.25  3.000
 68U  C9   C8   C7   118.41  3.000
 68U  C11  C8   C7   118.34  3.000
 68U  H4   C11  N12  117.63  3.000
 68U  H4   C11  C8   119.35  3.000
 68U  N12  C11  C8   123.02  3.000
 68U  C26  C15  C14  121.35  3.000
 68U  C14  C15  C16  119.86  3.000
 68U  C26  C15  C16  118.77  3.000
 68U  H5   C16  C17  119.71  3.000
 68U  H5   C16  C15  120.30  3.000
 68U  C17  C16  C15  119.98  3.000
 68U  C24  C17  C18  112.49  3.000
 68U  C18  C17  C16  127.07  3.000
 68U  C24  C17  C16  120.43  3.000
 68U  H7   C18  H6   109.71  3.000
 68U  H7   C18  S19  108.93  3.000
 68U  H6   C18  S19  107.53  3.000
 68U  H7   C18  C17  115.10  3.000
 68U  H6   C18  C17  112.52  3.000
 68U  S19  C18  C17  102.50  3.000
 68U  S19  N22  C24  109.38  3.000
 68U  C24  N22  C23  122.21  3.000
 68U  S19  N22  C23  118.44  3.000
 68U  H10  C23  H9   107.29  3.000
 68U  H10  C23  H8   109.25  3.000
 68U  H9   C23  H8   109.17  3.000
 68U  H10  C23  N22  109.49  3.000
 68U  H9   C23  N22  108.98  3.000
 68U  H8   C23  N22  112.52  3.000
 68U  C25  C24  N22  126.15  3.000
 68U  C25  C24  C17  120.51  3.000
 68U  N22  C24  C17  113.34  3.000
 68U  H11  N2   C3   117.43  3.000
 68U  H11  N2   C1   119.86  3.000
 68U  C3   N2   C1   122.69  3.000
 68U  C7   N6   C5   119.14  3.000
 68U  H12  C9   C10  121.06  3.000
 68U  H12  C9   C8   119.77  3.000
 68U  C10  C9   C8   119.17  3.000
 68U  H13  C10  C9   121.54  3.000
 68U  H13  C10  C5   120.36  3.000
 68U  C9   C10  C5   118.09  3.000
 68U  C13  N12  C11  118.45  3.000
 68U  H14  C13  C14  119.63  3.000
 68U  H14  C13  N12  115.48  3.000
 68U  C14  C13  N12  124.88  3.000
 68U  C13  C14  C15  120.85  3.000
 68U  C13  C14  C7   117.01  3.000
 68U  C15  C14  C7   122.14  3.000
 68U  O21  S19  N22  108.88  3.000
 68U  O21  S19  O20  117.78  3.000
 68U  N22  S19  O20  110.65  3.000
 68U  O20  S19  C18  110.30  3.000
 68U  O21  S19  C18  113.68  3.000
 68U  N22  S19  C18   92.71  3.000
 68U  H15  C25  C26  119.88  3.000
 68U  H15  C25  C24  121.59  3.000
 68U  C26  C25  C24  118.53  3.000
 68U  H16  C26  C25  118.49  3.000
 68U  H16  C26  C15  119.74  3.000
 68U  C25  C26  C15  121.76  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
 68U  CONST_01  C14  C7   N6   C5   180.00   0.0  0
 68U  CONST_02  C8   C7   N6   C5     0.00   0.0  0
 68U  CONST_03  C8   C9   C10  C5     0.00   0.0  0
 68U  CONST_06  N12  C13  C14  C7     0.00   0.0  0
 68U  CONST_07  C10  C5   N6   C7     0.00   0.0  0
 68U  CONST_08  N12  C11  C8   C7     0.00   0.0  0
 68U  CONST_09  C10  C9   C8   C7     0.00   0.0  0
 68U  CONST_10  C15  C14  C7   C8   180.00   0.0  0
 68U  CONST_11  C13  C14  C7   C8     0.00   0.0  0
 68U  CONST_12  C13  N12  C11  C8     0.00   0.0  0
 68U  CONST_13  C14  C13  N12  C11    0.00   0.0  0
 68U  CONST_14  C14  C7   C8   C11    0.00   0.0  0
 68U  CONST_15  N6   C7   C8   C11  180.00   0.0  0
 68U  CONST_16  C10  C9   C8   C11  180.00   0.0  0
 68U  CONST_17  C24  C25  C26  C15    0.00   0.0  0
 68U  CONST_18  C24  C17  C16  C15    0.00   0.0  0
 68U  CONST_19  N12  C13  C14  C15  180.00   0.0  0
 68U  CONST_20  N6   C7   C14  C15    0.00   0.0  0
 68U  CONST_21  C25  C24  C17  C16    0.00   0.0  0
 68U  CONST_22  C25  C26  C15  C16    0.00   0.0  0
 68U  CONST_24  C26  C25  C24  C17    0.00   0.0  0
 68U  CONST_25  C26  C15  C16  C17    0.00   0.0  0
 68U  CONST_26  C14  C15  C16  C17  180.00   0.0  0
 68U  CONST_27  C13  C14  C7   N6   180.00   0.0  0
 68U  CONST_28  C9   C8   C7   N6     0.00   0.0  0
 68U  CONST_29  C9   C10  C5   N6     0.00   0.0  0
 68U  CONST_30  C14  C7   C8   C9   180.00   0.0  0
 68U  CONST_31  N12  C11  C8   C9   180.00   0.0  0
 68U  CONST_33  C25  C26  C15  C14  180.00   0.0  0
 68U  CONST_34  C7   N6   C5   C3   180.00   0.0  0
 68U  CONST_35  C9   C10  C5   C3   180.00   0.0  0
 68U  CONST_36  H12  C9   C10  C5   180.00   0.0  0
 68U  CONST_37  H14  C13  C14  C7   180.00   0.0  0
 68U  CONST_38  H4   C11  C8   C7   180.00   0.0  0
 68U  CONST_39  H13  C10  C9   C8   180.00   0.0  0
 68U  CONST_40  H15  C25  C26  C15  180.00   0.0  0
 68U  CONST_41  H16  C26  C15  C16  180.00   0.0  0
 68U  CONST_42  H5   C16  C17  C18    0.00   0.0  0
 68U  CONST_43  C5   C3   N2   C1   180.00   0.0  0
 68U  CONST_44  H11  N2   C3   C5     0.00   0.0  0
 68U  CONST_45  O4   C3   N2   C1     0.00   0.0  0
 68U  Var_01    S19  C18  C17  C16  161.24  30.0  1
 68U  Var_02    S19  N22  C24  C17   20.63  30.0  1
 68U  Var_03    N22  S19  C18  C17   26.94  30.0  1
 68U  Var_04    C24  N22  S19  C18  -28.30  30.0  1
 68U  Var_05    N6   C5   C3   N2     1.81  30.0  2
 68U  Var_06    H8   C23  N22  C24  -59.91  30.0  3
 68U  Var_07    H1   C1   N2   C3    64.30  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
 68U  plan-1  C3   0.020
 68U  plan-1  C5   0.020
 68U  plan-1  C7   0.020
 68U  plan-1  C8   0.020
 68U  plan-1  C11  0.020
 68U  plan-1  C15  0.020
 68U  plan-1  N6   0.020
 68U  plan-1  C9   0.020
 68U  plan-1  C10  0.020
 68U  plan-1  N12  0.020
 68U  plan-1  C13  0.020
 68U  plan-1  C14  0.020
 68U  plan-1  H4   0.020
 68U  plan-1  H12  0.020
 68U  plan-1  H13  0.020
 68U  plan-1  H14  0.020
 68U  plan-2  C15  0.020
 68U  plan-2  C16  0.020
 68U  plan-2  C17  0.020
 68U  plan-2  C18  0.020
 68U  plan-2  N22  0.020
 68U  plan-2  C24  0.020
 68U  plan-2  C14  0.020
 68U  plan-2  C25  0.020
 68U  plan-2  C26  0.020
 68U  plan-2  H5   0.020
 68U  plan-2  H15  0.020
 68U  plan-2  H16  0.020
 68U  plan-3  C1   0.020
 68U  plan-3  C3   0.020
 68U  plan-3  C5   0.020
 68U  plan-3  N2   0.020
 68U  plan-3  O4   0.020
 68U  plan-3  H11  0.020
 68U  plan-4  N22  0.020
 68U  plan-4  C23  0.020
 68U  plan-4  C24  0.020
 68U  plan-4  S19  0.020

