# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 19 10:16:33 2020
#   Inital geometry file: a 126 line input string
#   Ligand name: 5-[7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl]-3-methyl-1,3-benzothiazol-2(3H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1cc(cn1)c2cc3CCCN(c4ccc5SC(=O)N(C)c5c4)c3cc2C(F)F
#
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
 C3V  C3V  5-[7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl]-3-methyl-1,3-benzothiazol-2(3H)-one  ligand  50  30  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_C3V
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
 C3V  C4   C  CR5   0  -0.190  -4.1919   0.2846  -0.2088
 C3V  C5   C  CR15  0  -0.077  -5.4184  -0.1453   0.3308
 C3V  C11  C  CR16  0  -0.375  -0.5434  -0.3307   0.5817
 C3V  C7   C  CR6   0   0.087  -2.8740  -0.3466  -0.0523
 C3V  C8   C  CR16  0  -0.370  -2.7032  -1.6705  -0.4372
 C3V  C9   C  CR6   0   0.041  -1.4902  -2.3404  -0.3495
 C3V  C10  C  CR6   0   0.358  -0.3705  -1.6473   0.1363
 C3V  C12  C  CR6   0  -0.137  -1.7630   0.3144   0.4851
 C3V  C13  C  CH1   0   0.521  -1.9251   1.7013   1.0336
 C3V  N2   N  NR5   0  -0.262  -5.8681   1.5510  -0.8329
 C3V  C3   C  CR15  0   0.007  -4.5408   1.3886  -0.9616
 C3V  C1   C  CH3   0  -0.507  -6.6917   2.5574  -1.4589
 C3V  C17  C  CH2   0  -0.313   0.9109  -3.7290   0.1275
 C3V  C18  C  CH2   0  -0.458   0.0344  -4.2080  -1.0163
 C3V  C19  C  CH2   0  -0.488  -1.4018  -3.7832  -0.7665
 C3V  C20  C  CR6   0   0.328   2.0656  -1.5663   0.3197
 C3V  C21  C  CR16  0  -0.335   3.0580  -2.0022   1.2023
 C3V  C22  C  CR16  0  -0.274   4.2766  -1.3445   1.2906
 C3V  C23  C  CR56  0  -0.290   4.4918  -0.2259   0.5097
 C3V  C24  C  CR56  0   0.577   3.5027   0.2231  -0.3664
 C3V  C25  C  CR16  0  -0.393   2.2995  -0.4476  -0.4852
 C3V  C27  C  CR5   0   0.359   5.1280   1.8246  -0.8066
 C3V  F14  F  F     0  -0.346  -2.6664   1.6545   2.1815
 C3V  F15  F  F     0  -0.336  -0.7253   2.2419   1.3772
 C3V  N16  N  NT    0  -0.623   0.8648  -2.2760   0.2178
 C3V  N26  N  NR5   0  -0.565   3.8773   1.3509  -1.0731
 C3V  N6   N  N     0  -0.286  -6.4173   0.6281  -0.0526
 C3V  O28  O  O     0  -0.440   5.6608   2.7877  -1.3044
 C3V  S29  S  S2    0   0.135   5.9000   0.7978   0.4250
 C3V  H1   H  HCR5  0   0.255  -5.5922  -0.9846   0.9883
 C3V  H2   H  HCR6  0   0.280   0.2977   0.1886   1.0174
 C3V  H3   H  HCR6  0   0.243  -3.5529  -2.2048  -0.8485
 C3V  H4   H  HCH1  0   0.197  -2.4143   2.3942   0.3504
 C3V  H5   H  HCR5  0   0.292  -3.9474   2.0404  -1.5829
 C3V  H6   H  HCH3  0   0.260  -7.4002   2.0970  -2.1452
 C3V  H7   H  HCH3  0   0.262  -7.2378   3.1206  -0.7053
 C3V  H8   H  HCH3  0   0.259  -6.0546   3.2394  -2.0142
 C3V  H9   H  HCH2  0   0.238   0.5858  -4.1884   1.0678
 C3V  H10  H  HCH2  0   0.262   1.9439  -4.0285  -0.0396
 C3V  H11  H  HCH2  0   0.238   0.4044  -3.7848  -1.9534
 C3V  H12  H  HCH2  0   0.249   0.1039  -5.2933  -1.0999
 C3V  H13  H  HCH2  0   0.252  -1.8296  -4.4066   0.0253
 C3V  H14  H  HCH2  0   0.257  -2.0187  -3.9517  -1.6513
 C3V  H15  H  HCR6  0   0.275   2.8789  -2.8601   1.8367
 C3V  H16  H  HCR6  0   0.276   5.0350  -1.6977   1.9762
 C3V  H17  H  HCR6  0   0.297   1.5498  -0.1171  -1.1919
 C3V  H18  H  HCH3  0   0.260   2.0530   2.2524  -1.5523
 C3V  H19  H  HCH3  0   0.281   3.4656   2.9041  -2.3874
 C3V  H20  H  HCH3  0   0.265   2.8046   1.3369  -2.8746
 C3V  C30  C  CH3   0  -0.545   2.9984   1.9938  -2.0274

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
 C3V  S29  C23  single    1.743  0.020  1.743
 C3V  S29  C27  single    1.780  0.020  1.780
 C3V  C22  C23  aromatic  1.381  0.020  1.381
 C3V  C22  C21  aromatic  1.387  0.020  1.387
 C3V  C23  C24  aromatic  1.396  0.020  1.396
 C3V  O28  C27  double    1.208  0.020  1.208
 C3V  C27  N26  single    1.364  0.020  1.364
 C3V  C21  C20  aromatic  1.398  0.020  1.398
 C3V  F14  C13  single    1.367  0.020  1.367
 C3V  C24  N26  single    1.383  0.020  1.383
 C3V  C24  C25  aromatic  1.383  0.020  1.383
 C3V  N26  C30  single    1.448  0.020  1.448
 C3V  C20  C25  aromatic  1.398  0.020  1.398
 C3V  C20  N16  single    1.398  0.020  1.398
 C3V  C13  F15  single    1.360  0.020  1.360
 C3V  C13  C12  single    1.500  0.020  1.500
 C3V  C11  C12  aromatic  1.383  0.020  1.383
 C3V  C11  C10  aromatic  1.401  0.020  1.401
 C3V  C12  C7   aromatic  1.400  0.020  1.400
 C3V  N16  C10  single    1.389  0.020  1.389
 C3V  N16  C17  single    1.457  0.020  1.457
 C3V  C10  C9   aromatic  1.404  0.020  1.404
 C3V  C17  C18  single    1.519  0.020  1.519
 C3V  C7   C4   single    1.470  0.020  1.470
 C3V  C7   C8   aromatic  1.389  0.020  1.389
 C3V  C9   C8   aromatic  1.388  0.020  1.388
 C3V  C9   C19  single    1.504  0.020  1.504
 C3V  C18  C19  single    1.518  0.020  1.518
 C3V  C5   C4   aromatic  1.407  0.020  1.407
 C3V  C5   N6   aromatic  1.320  0.020  1.320
 C3V  C4   C3   aromatic  1.381  0.020  1.381
 C3V  N6   N2   aromatic  1.328  0.020  1.328
 C3V  C3   N2   aromatic  1.343  0.020  1.343
 C3V  N2   C1   single    1.443  0.020  1.443
 C3V  C5   H1   single    0.930  0.020  1.080
 C3V  C11  H2   single    0.930  0.020  1.080
 C3V  C8   H3   single    0.930  0.020  1.080
 C3V  C13  H4   single    0.970  0.020  1.090
 C3V  C3   H5   single    0.930  0.020  1.080
 C3V  C1   H6   single    0.970  0.020  1.090
 C3V  C1   H7   single    0.970  0.020  1.090
 C3V  C1   H8   single    0.970  0.020  1.090
 C3V  C17  H9   single    0.970  0.020  1.090
 C3V  C17  H10  single    0.970  0.020  1.090
 C3V  C18  H11  single    0.970  0.020  1.090
 C3V  C18  H12  single    0.970  0.020  1.090
 C3V  C19  H13  single    0.970  0.020  1.090
 C3V  C19  H14  single    0.970  0.020  1.090
 C3V  C21  H15  single    0.930  0.020  1.080
 C3V  C22  H16  single    0.930  0.020  1.080
 C3V  C25  H17  single    0.930  0.020  1.080
 C3V  C30  H18  single    0.970  0.020  1.090
 C3V  C30  H19  single    0.970  0.020  1.090
 C3V  C30  H20  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
 C3V  C3   C4   C7   128.90  3.000
 C3V  C3   C4   C5   103.48  3.000
 C3V  C7   C4   C5   127.55  3.000
 C3V  H1   C5   N6   120.67  3.000
 C3V  H1   C5   C4   127.66  3.000
 C3V  N6   C5   C4   111.66  3.000
 C3V  H2   C11  C12  119.38  3.000
 C3V  H2   C11  C10  118.95  3.000
 C3V  C12  C11  C10  121.67  3.000
 C3V  C12  C7   C8   117.31  3.000
 C3V  C8   C7   C4   119.34  3.000
 C3V  C12  C7   C4   123.35  3.000
 C3V  H3   C8   C9   118.08  3.000
 C3V  H3   C8   C7   118.57  3.000
 C3V  C9   C8   C7   123.34  3.000
 C3V  C19  C9   C10  121.51  3.000
 C3V  C19  C9   C8   119.77  3.000
 C3V  C10  C9   C8   118.72  3.000
 C3V  N16  C10  C9   120.43  3.000
 C3V  C9   C10  C11  118.42  3.000
 C3V  N16  C10  C11  121.11  3.000
 C3V  C13  C12  C7   119.41  3.000
 C3V  C7   C12  C11  120.43  3.000
 C3V  C13  C12  C11  120.06  3.000
 C3V  H4   C13  F15  107.57  3.000
 C3V  H4   C13  F14  107.75  3.000
 C3V  F15  C13  F14  106.25  3.000
 C3V  H4   C13  C12  114.04  3.000
 C3V  F15  C13  C12  111.38  3.000
 C3V  F14  C13  C12  109.50  3.000
 C3V  N6   N2   C1   120.24  3.000
 C3V  C1   N2   C3   127.35  3.000
 C3V  N6   N2   C3   112.40  3.000
 C3V  H5   C3   N2   121.72  3.000
 C3V  H5   C3   C4   131.16  3.000
 C3V  N2   C3   C4   107.10  3.000
 C3V  H8   C1   H7   108.87  3.000
 C3V  H8   C1   H6   108.97  3.000
 C3V  H7   C1   H6   109.21  3.000
 C3V  H8   C1   N2   108.96  3.000
 C3V  H7   C1   N2   110.31  3.000
 C3V  H6   C1   N2   110.49  3.000
 C3V  H10  C17  H9   107.34  3.000
 C3V  H10  C17  N16  108.31  3.000
 C3V  H9   C17  N16  110.84  3.000
 C3V  H10  C17  C18  110.20  3.000
 C3V  H9   C17  C18  110.05  3.000
 C3V  N16  C17  C18  110.06  3.000
 C3V  H12  C18  H11  107.34  3.000
 C3V  H12  C18  C19  110.57  3.000
 C3V  H11  C18  C19  110.67  3.000
 C3V  H12  C18  C17  109.56  3.000
 C3V  H11  C18  C17  109.17  3.000
 C3V  C19  C18  C17  109.50  3.000
 C3V  H14  C19  H13  106.10  3.000
 C3V  H14  C19  C18  110.98  3.000
 C3V  H13  C19  C18  109.23  3.000
 C3V  H14  C19  C9   109.85  3.000
 C3V  H13  C19  C9   108.82  3.000
 C3V  C18  C19  C9   111.69  3.000
 C3V  N16  C20  C25  120.52  3.000
 C3V  N16  C20  C21  119.83  3.000
 C3V  C25  C20  C21  119.62  3.000
 C3V  H15  C21  C22  118.94  3.000
 C3V  H15  C21  C20  119.99  3.000
 C3V  C22  C21  C20  121.06  3.000
 C3V  H16  C22  C23  120.90  3.000
 C3V  H16  C22  C21  120.09  3.000
 C3V  C23  C22  C21  119.00  3.000
 C3V  S29  C23  C24  110.68  3.000
 C3V  C24  C23  C22  120.34  3.000
 C3V  S29  C23  C22  128.98  3.000
 C3V  N26  C24  C25  125.98  3.000
 C3V  C25  C24  C23  120.97  3.000
 C3V  N26  C24  C23  113.04  3.000
 C3V  H17  C25  C24  120.72  3.000
 C3V  H17  C25  C20  120.31  3.000
 C3V  C24  C25  C20  118.97  3.000
 C3V  S29  C27  O28  123.64  3.000
 C3V  O28  C27  N26  126.94  3.000
 C3V  S29  C27  N26  109.43  3.000
 C3V  C20  N16  C17  118.92  3.000
 C3V  C17  N16  C10  118.44  3.000
 C3V  C20  N16  C10  122.57  3.000
 C3V  C30  N26  C27  122.09  3.000
 C3V  C30  N26  C24  122.32  3.000
 C3V  C27  N26  C24  115.59  3.000
 C3V  N2   N6   C5   105.36  3.000
 C3V  C27  S29  C23   91.26  3.000
 C3V  H20  C30  H19  108.94  3.000
 C3V  H20  C30  H18  109.14  3.000
 C3V  H19  C30  H18  108.63  3.000
 C3V  H20  C30  N26  110.66  3.000
 C3V  H19  C30  N26  109.26  3.000
 C3V  H18  C30  N26  110.17  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
 C3V  CONST_01  C11  C12  C7   C4    180.00   0.0  0
 C3V  CONST_02  C9   C8   C7   C4    180.00   0.0  0
 C3V  CONST_03  N2   N6   C5   C4      0.00   0.0  0
 C3V  CONST_04  N6   N2   C3   C4      0.00   0.0  0
 C3V  CONST_07  N2   C3   C4   C5      0.00   0.0  0
 C3V  CONST_08  C3   N2   N6   C5      0.00   0.0  0
 C3V  CONST_09  C8   C7   C12  C11     0.00   0.0  0
 C3V  CONST_10  C8   C9   C10  C11     0.00   0.0  0
 C3V  CONST_11  C10  C11  C12  C7      0.00   0.0  0
 C3V  CONST_12  N6   C5   C4   C7    180.00   0.0  0
 C3V  CONST_13  N2   C3   C4   C7    180.00   0.0  0
 C3V  CONST_14  C10  C9   C8   C7      0.00   0.0  0
 C3V  CONST_16  C12  C11  C10  C9      0.00   0.0  0
 C3V  CONST_17  C12  C7   C8   C9      0.00   0.0  0
 C3V  CONST_19  N6   C5   C4   C3      0.00   0.0  0
 C3V  CONST_20  C23  C22  C21  C20     0.00   0.0  0
 C3V  CONST_21  C23  C24  C25  C20     0.00   0.0  0
 C3V  CONST_22  C24  C23  C22  C21     0.00   0.0  0
 C3V  CONST_23  C24  C25  C20  C21     0.00   0.0  0
 C3V  CONST_24  C25  C24  C23  C22     0.00   0.0  0
 C3V  CONST_25  C25  C20  C21  C22     0.00   0.0  0
 C3V  CONST_26  N16  C20  C21  C22   180.00   0.0  0
 C3V  CONST_27  N16  C20  C25  C24   180.00   0.0  0
 C3V  CONST_28  C13  C12  C7   C4      0.00   0.0  0
 C3V  CONST_29  C1   N2   C3   C4    180.00   0.0  0
 C3V  CONST_30  C1   N2   N6   C5    180.00   0.0  0
 C3V  CONST_31  C13  C12  C7   C8    180.00   0.0  0
 C3V  CONST_32  C13  C12  C11  C10   180.00   0.0  0
 C3V  CONST_33  H3   C8   C7   C4      0.00   0.0  0
 C3V  CONST_34  H5   C3   C4   C5    180.00   0.0  0
 C3V  CONST_35  H2   C11  C12  C7    180.00   0.0  0
 C3V  CONST_36  H1   C5   C4   C7      0.00   0.0  0
 C3V  CONST_37  H16  C22  C21  C20   180.00   0.0  0
 C3V  CONST_38  H17  C25  C20  C21   180.00   0.0  0
 C3V  CONST_39  H15  C21  C22  C23   180.00   0.0  0
 C3V  Var_01    C20  N16  C10  C11   -21.24  30.0  1
 C3V  Var_02    C18  C19  C9   C8    162.08  30.0  1
 C3V  Var_03    C17  C18  C19  C9     46.70  30.0  1
 C3V  Var_04    C21  C20  N16  C10   137.86  30.0  2
 C3V  Var_05    C18  C17  N16  C10    45.56  30.0  1
 C3V  Var_06    N16  C17  C18  C19   -60.67  30.0  1
 C3V  Var_07    F14  C13  C12  C11  -106.83  30.0  3
 C3V  Var_08    H6   C1   N2   C3    115.39  30.0  2
 C3V  Var_09    H18  C30  N26  C24    55.54  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
 C3V  plan-1  C4   0.020
 C3V  plan-1  C5   0.020
 C3V  plan-1  C7   0.020
 C3V  plan-1  N2   0.020
 C3V  plan-1  C3   0.020
 C3V  plan-1  C1   0.020
 C3V  plan-1  N6   0.020
 C3V  plan-1  H1   0.020
 C3V  plan-1  H5   0.020
 C3V  plan-2  C20  0.020
 C3V  plan-2  C21  0.020
 C3V  plan-2  C22  0.020
 C3V  plan-2  C23  0.020
 C3V  plan-2  C24  0.020
 C3V  plan-2  C25  0.020
 C3V  plan-2  C27  0.020
 C3V  plan-2  N16  0.020
 C3V  plan-2  N26  0.020
 C3V  plan-2  O28  0.020
 C3V  plan-2  S29  0.020
 C3V  plan-2  H15  0.020
 C3V  plan-2  H16  0.020
 C3V  plan-2  H17  0.020
 C3V  plan-2  C30  0.020
 C3V  plan-3  C4   0.020
 C3V  plan-3  C11  0.020
 C3V  plan-3  C7   0.020
 C3V  plan-3  C8   0.020
 C3V  plan-3  C9   0.020
 C3V  plan-3  C10  0.020
 C3V  plan-3  C12  0.020
 C3V  plan-3  C13  0.020
 C3V  plan-3  C19  0.020
 C3V  plan-3  N16  0.020
 C3V  plan-3  H2   0.020
 C3V  plan-3  H3   0.020

