# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 21:47:32 2020
#   Inital geometry file: a 136 line input string
#   Ligand name: 1-(2,6-dichlorophenyl)-5-(2,4-difluorophenyl)-7-piperidin-4-yl-3,4-dihydroquinolin-2(1H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1ccc(c(F)c1)c2cc(cc3N(C(=O)CCc23)c4c(Cl)cccc4Cl)C5CCNCC5
#
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
 358  358  1-(2,6-dichlorophenyl)-5-(2,4-difluorophenyl)-7-piperidin-4-yl-3,4-dihydroquinolin-2(1H)-one  ligand  55  33  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_358
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
 358  CL1   CL  CL    0  -0.088   1.6399  -2.4076   2.1561
 358  C1    C   CR6   0  -0.071   1.0040  -1.3031   3.3162
 358  C2    C   CR16  0  -0.224   0.5894  -1.7654   4.5541
 358  C3    C   CR16  0  -0.262   0.0852  -0.8606   5.4755
 358  C4    C   CR16  0  -0.225  -0.0108   0.4886   5.1709
 358  C5    C   CR6   0  -0.080   0.4043   0.9279   3.9250
 358  CL2   CL  CL    0  -0.089   0.2689   2.5958   3.5142
 358  C6    C   CR6   0   0.416   0.9153   0.0441   2.9801
 358  N1    N   NT    0  -0.664   1.3284   0.4879   1.7068
 358  C7    C   C     0   0.520   2.5873   1.0319   1.6022
 358  O1    O   O     0  -0.443   3.3007   1.1423   2.5772
 358  C8    C   CH2   0  -0.588   2.9692   1.4685   0.2182
 358  C9    C   CH2   0  -0.515   2.4610   0.4863  -0.8265
 358  C10   C   CR6   0   0.032   0.9792   0.3174  -0.6807
 358  C11   C   CR6   0   0.388   0.4493   0.3443   0.6086
 358  C12   C   CR16  0  -0.407  -0.9174   0.2211   0.8254
 358  C13   C   CR6   0   0.223  -1.7935   0.0711  -0.2413
 358  C14   C   CR16  0  -0.383  -1.2683   0.0451  -1.5282
 358  C15   C   CR6   0   0.068   0.1003   0.1591  -1.7529
 358  C16   C   CR6   0  -0.211   0.5921   0.1164  -3.1490
 358  C17   C   CR16  0  -0.249   0.2254   1.0888  -4.0770
 358  C18   C   CR16  0  -0.413   0.6562   1.0449  -5.3942
 358  C19   C   CR6   0   0.538   1.4681  -0.0030  -5.7820
 358  F1    F   F     0  -0.308   1.8991  -0.0617  -7.0480
 358  C20   C   CR16  0  -0.555   1.8554  -1.0008  -4.9086
 358  C21   C   CR6   0   0.554   1.4005  -0.9142  -3.6076
 358  F2    F   F     0  -0.297   1.7547  -1.8818  -2.7526
 358  C22   C   CH1   0  -0.356  -3.2741  -0.0571   0.0046
 358  C23   C   CH2   0  -0.407  -4.0705   1.0883  -0.6280
 358  C24   C   CH2   0  -0.294  -5.5585   0.9108  -0.3635
 358  N2    N   NH1   0  -0.596  -6.0049  -0.3729  -0.8733
 358  C25   C   CH2   0  -0.295  -5.3302  -1.4782  -0.2173
 358  C26   C   CH2   0  -0.407  -3.8323  -1.4011  -0.4749
 358  H2    H   HCR6  0   0.292   0.6618  -2.8165   4.7963
 358  H3    H   HCR6  0   0.285  -0.2407  -1.2118   6.4447
 358  H4    H   HCR6  0   0.292  -0.4066   1.1895   5.8925
 358  H81   H   HCH2  0   0.286   2.5384   2.4599   0.0416
 358  H82   H   HCH2  0   0.285   4.0520   1.5726   0.1755
 358  H91   H   HCH2  0   0.270   2.7222   0.8467  -1.8209
 358  H92   H   HCH2  0   0.265   2.9639  -0.4771  -0.6974
 358  H12   H   HCR6  0   0.267  -1.3160   0.2476   1.8318
 358  H14   H   HCR6  0   0.246  -1.9274  -0.0711  -2.3804
 358  H17   H   HCR6  0   0.277  -0.4071   1.9066  -3.7567
 358  H18   H   HCR6  0   0.287   0.3678   1.8113  -6.1006
 358  H20   H   HCR6  0   0.304   2.4814  -1.8234  -5.2291
 358  H22   H   HCH1  0   0.237  -3.4326  -0.0057   1.0889
 358  H231  H   HCH2  0   0.234  -3.7349   2.0463  -0.2243
 358  H232  H   HCH2  0   0.220  -3.8956   1.1145  -1.7078
 358  H241  H   HCH2  0   0.187  -5.7382   1.0219   0.7193
 358  H242  H   HCH2  0   0.232  -6.1215   1.7040  -0.8598
 358  HN2   H   HNH1  0   0.352  -7.0037  -0.4602  -0.7386
 358  H251  H   HCH2  0   0.187  -5.5000  -1.4913   0.8726
 358  H252  H   HCH2  0   0.233  -5.7266  -2.4172  -0.6092
 358  H261  H   HCH2  0   0.219  -3.6442  -1.5239  -1.5456
 358  H262  H   HCH2  0   0.235  -3.3258  -2.2230   0.0365

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
 358  CL1  C1    single    1.723  0.020  1.723
 358  C1   C2    aromatic  1.385  0.020  1.385
 358  C1   C6    aromatic  1.391  0.020  1.391
 358  C2   C3    aromatic  1.386  0.020  1.386
 358  C2   H2    single    0.930  0.020  1.080
 358  C3   C4    aromatic  1.386  0.020  1.386
 358  C3   H3    single    0.930  0.020  1.080
 358  C4   C5    aromatic  1.385  0.020  1.385
 358  C4   H4    single    0.930  0.020  1.080
 358  C5   CL2   single    1.723  0.020  1.723
 358  C5   C6    aromatic  1.391  0.020  1.391
 358  C6   N1    single    1.410  0.020  1.410
 358  N1   C7    single    1.375  0.020  1.375
 358  N1   C11   single    1.414  0.020  1.414
 358  C7   O1    double    1.213  0.020  1.213
 358  C7   C8    single    1.501  0.020  1.501
 358  C8   C9    single    1.521  0.020  1.521
 358  C8   H81   single    0.970  0.020  1.090
 358  C8   H82   single    0.970  0.020  1.090
 358  C9   C10   single    1.498  0.020  1.498
 358  C9   H91   single    0.970  0.020  1.090
 358  C9   H92   single    0.970  0.020  1.090
 358  C10  C11   aromatic  1.394  0.020  1.394
 358  C10  C15   aromatic  1.395  0.020  1.395
 358  C11  C12   aromatic  1.389  0.020  1.389
 358  C12  C13   aromatic  1.388  0.020  1.388
 358  C12  H12   single    0.930  0.020  1.080
 358  C13  C14   aromatic  1.390  0.020  1.390
 358  C13  C22   single    1.506  0.020  1.506
 358  C14  C15   aromatic  1.392  0.020  1.392
 358  C14  H14   single    0.930  0.020  1.080
 358  C15  C16   single    1.481  0.020  1.481
 358  C16  C17   aromatic  1.393  0.020  1.393
 358  C16  C21   aromatic  1.388  0.020  1.388
 358  C17  C18   aromatic  1.387  0.020  1.387
 358  C17  H17   single    0.930  0.020  1.080
 358  C18  C19   aromatic  1.381  0.020  1.381
 358  C18  H18   single    0.930  0.020  1.080
 358  C19  F1    single    1.339  0.020  1.339
 358  C19  C20   aromatic  1.381  0.020  1.381
 358  C20  C21   aromatic  1.381  0.020  1.381
 358  C20  H20   single    0.930  0.020  1.080
 358  C21  F2    single    1.339  0.020  1.339
 358  C22  C23   single    1.532  0.020  1.532
 358  C22  C26   single    1.532  0.020  1.532
 358  C22  H22   single    0.970  0.020  1.090
 358  C23  C24   single    1.522  0.020  1.522
 358  C23  H231  single    0.970  0.020  1.090
 358  C23  H232  single    0.970  0.020  1.090
 358  C24  N2    single    1.452  0.020  1.452
 358  C24  H241  single    0.970  0.020  1.090
 358  C24  H242  single    0.970  0.020  1.090
 358  N2   C25   single    1.452  0.020  1.452
 358  N2   HN2   single    0.890  0.020  1.040
 358  C25  C26   single    1.522  0.020  1.522
 358  C25  H251  single    0.970  0.020  1.090
 358  C25  H252  single    0.970  0.020  1.090
 358  C26  H261  single    0.970  0.020  1.090
 358  C26  H262  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
 358  C6    C1   C2    121.33  3.000
 358  C6    C1   CL1   118.78  3.000
 358  C2    C1   CL1   119.88  3.000
 358  H2    C2   C3    120.67  3.000
 358  H2    C2   C1    120.31  3.000
 358  C3    C2   C1    119.02  3.000
 358  H3    C3   C4    119.48  3.000
 358  H3    C3   C2    119.57  3.000
 358  C4    C3   C2    120.96  3.000
 358  H4    C4   C5    120.30  3.000
 358  H4    C4   C3    120.64  3.000
 358  C5    C4   C3    119.05  3.000
 358  C6    C5   CL2   118.81  3.000
 358  C6    C5   C4    121.31  3.000
 358  CL2   C5   C4    119.87  3.000
 358  N1    C6   C5    121.40  3.000
 358  N1    C6   C1    120.27  3.000
 358  C5    C6   C1    118.33  3.000
 358  C11   N1   C7    123.37  3.000
 358  C11   N1   C6    119.16  3.000
 358  C7    N1   C6    117.47  3.000
 358  C8    C7   O1    124.41  3.000
 358  C8    C7   N1    114.72  3.000
 358  O1    C7   N1    120.87  3.000
 358  H82   C8   H81   107.36  3.000
 358  H82   C8   C9    111.53  3.000
 358  H81   C8   C9    110.01  3.000
 358  H82   C8   C7    108.49  3.000
 358  H81   C8   C7    108.18  3.000
 358  C9    C8   C7    111.13  3.000
 358  H92   C9   H91   106.78  3.000
 358  H92   C9   C10   110.11  3.000
 358  H91   C9   C10   111.30  3.000
 358  H92   C9   C8    109.50  3.000
 358  H91   C9   C8    109.46  3.000
 358  C10   C9   C8    109.65  3.000
 358  C15   C10  C11   118.25  3.000
 358  C15   C10  C9    124.12  3.000
 358  C11   C10  C9    117.62  3.000
 358  C12   C11  C10   121.10  3.000
 358  C12   C11  N1    119.96  3.000
 358  C10   C11  N1    118.94  3.000
 358  H12   C12  C13   118.98  3.000
 358  H12   C12  C11   120.33  3.000
 358  C13   C12  C11   120.69  3.000
 358  C22   C13  C14   121.39  3.000
 358  C22   C13  C12   120.26  3.000
 358  C14   C13  C12   118.35  3.000
 358  H14   C14  C15   118.68  3.000
 358  H14   C14  C13   120.02  3.000
 358  C15   C14  C13   121.30  3.000
 358  C16   C15  C14   118.46  3.000
 358  C16   C15  C10   121.23  3.000
 358  C14   C15  C10   120.31  3.000
 358  C21   C16  C17   116.84  3.000
 358  C21   C16  C15   121.77  3.000
 358  C17   C16  C15   121.36  3.000
 358  H17   C17  C18   119.12  3.000
 358  H17   C17  C16   118.95  3.000
 358  C18   C17  C16   121.93  3.000
 358  H18   C18  C19   120.73  3.000
 358  H18   C18  C17   121.01  3.000
 358  C19   C18  C17   118.26  3.000
 358  C20   C19  F1    118.43  3.000
 358  C20   C19  C18   122.36  3.000
 358  F1    C19  C18   119.21  3.000
 358  H20   C20  C21   121.14  3.000
 358  H20   C20  C19   121.60  3.000
 358  C21   C20  C19   117.26  3.000
 358  F2    C21  C20   117.98  3.000
 358  F2    C21  C16   118.67  3.000
 358  C20   C21  C16   123.35  3.000
 358  H22   C22  C26   107.32  3.000
 358  H22   C22  C23   107.34  3.000
 358  C26   C22  C23   109.71  3.000
 358  H22   C22  C13   107.42  3.000
 358  C26   C22  C13   112.43  3.000
 358  C23   C22  C13   112.33  3.000
 358  H232  C23  H231  107.14  3.000
 358  H232  C23  C24   109.31  3.000
 358  H231  C23  C24   109.78  3.000
 358  H232  C23  C22   110.02  3.000
 358  H231  C23  C22   110.08  3.000
 358  C24   C23  C22   110.45  3.000
 358  H242  C24  H241  106.79  3.000
 358  H242  C24  N2    108.91  3.000
 358  H241  C24  N2    112.57  3.000
 358  H242  C24  C23   109.90  3.000
 358  H241  C24  C23   108.55  3.000
 358  N2    C24  C23   110.05  3.000
 358  HN2   N2   C25   109.46  3.000
 358  HN2   N2   C24   109.46  3.000
 358  C25   N2   C24   111.82  3.000
 358  H252  C25  H251  106.77  3.000
 358  H252  C25  C26   109.88  3.000
 358  H251  C25  C26   108.62  3.000
 358  H252  C25  N2    108.90  3.000
 358  H251  C25  N2    112.58  3.000
 358  C26   C25  N2    110.03  3.000
 358  H262  C26  H261  107.10  3.000
 358  H262  C26  C25   109.81  3.000
 358  H261  C26  C25   109.22  3.000
 358  H262  C26  C22   110.16  3.000
 358  H261  C26  C22   110.00  3.000
 358  C25   C26  C22   110.49  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
 358  CONST_01  C4   C3   C2   C1      0.00   0.0  0
 358  CONST_02  C4   C5   C6   C1      0.00   0.0  0
 358  CONST_03  C5   C6   C1   C2      0.00   0.0  0
 358  CONST_04  C5   C4   C3   C2      0.00   0.0  0
 358  CONST_05  C6   C1   C2   C3      0.00   0.0  0
 358  CONST_06  C6   C5   C4   C3      0.00   0.0  0
 358  CONST_07  C13  C12  C11  C10     0.00   0.0  0
 358  CONST_08  C13  C14  C15  C10     0.00   0.0  0
 358  CONST_11  C14  C15  C10  C11     0.00   0.0  0
 358  CONST_12  C16  C15  C10  C11   180.00   0.0  0
 358  CONST_13  C14  C13  C12  C11     0.00   0.0  0
 358  CONST_14  C15  C10  C11  C12     0.00   0.0  0
 358  CONST_15  C15  C14  C13  C12     0.00   0.0  0
 358  CONST_16  C16  C15  C14  C13   180.00   0.0  0
 358  CONST_19  C18  C17  C16  C15   180.00   0.0  0
 358  CONST_20  C20  C21  C16  C15   180.00   0.0  0
 358  CONST_21  C19  C18  C17  C16     0.00   0.0  0
 358  CONST_22  C19  C20  C21  C16     0.00   0.0  0
 358  CONST_23  C20  C21  C16  C17     0.00   0.0  0
 358  CONST_24  C20  C19  C18  C17     0.00   0.0  0
 358  CONST_25  C21  C16  C17  C18     0.00   0.0  0
 358  CONST_26  C21  C20  C19  C18     0.00   0.0  0
 358  CONST_27  N1   C6   C1   C2    180.00   0.0  0
 358  CONST_28  N1   C6   C5   C4    180.00   0.0  0
 358  CONST_29  C16  C15  C10  C9      0.00   0.0  0
 358  CONST_30  C22  C13  C12  C11   180.00   0.0  0
 358  CONST_31  C22  C13  C14  C15   180.00   0.0  0
 358  CONST_32  C8   C7   N1   C6    180.00   0.0  0
 358  CONST_33  C11  N1   C7   C8      0.00   0.0  0
 358  CONST_34  C3   C2   C1   CL1   180.00   0.0  0
 358  CONST_35  C5   C6   C1   CL1   180.00   0.0  0
 358  CONST_36  N1   C6   C1   CL1     0.00   0.0  0
 358  CONST_37  CL2  C5   C6   C1    180.00   0.0  0
 358  CONST_38  CL2  C5   C4   C3    180.00   0.0  0
 358  CONST_39  N1   C6   C5   CL2     0.00   0.0  0
 358  CONST_40  F2   C21  C16  C15     0.00   0.0  0
 358  CONST_41  F2   C21  C16  C17   180.00   0.0  0
 358  CONST_42  F1   C19  C18  C17   180.00   0.0  0
 358  CONST_43  F2   C21  C20  C19   180.00   0.0  0
 358  CONST_44  C21  C20  C19  F1    180.00   0.0  0
 358  CONST_45  O1   C7   N1   C6      0.00   0.0  0
 358  CONST_46  C11  N1   C7   O1    180.00   0.0  0
 358  CONST_47  H3   C3   C2   C1    180.00   0.0  0
 358  CONST_48  H4   C4   C3   C2    180.00   0.0  0
 358  CONST_49  H2   C2   C3   C4    180.00   0.0  0
 358  CONST_50  H12  C12  C11  N1      0.00   0.0  0
 358  CONST_51  H14  C14  C15  C10   180.00   0.0  0
 358  CONST_52  H17  C17  C16  C15     0.00   0.0  0
 358  CONST_53  H18  C18  C17  C16   180.00   0.0  0
 358  CONST_54  H20  C20  C21  C16   180.00   0.0  0
 358  Var_01    C7   N1   C6   C1    -98.29  30.0  2
 358  Var_02    C10  C11  N1   C6   -157.19  30.0  1
 358  Var_03    C9   C8   C7   N1    -38.88  30.0  1
 358  Var_04    C10  C9   C8   C7     55.67  30.0  1
 358  Var_05    C11  C10  C9   C8    -35.84  30.0  1
 358  Var_06    N2   C24  C23  C22   -57.26  30.0  1
 358  Var_07    N2   C25  C26  C22    57.18  30.0  1
 358  Var_08    C25  N2   C24  C23    61.62  30.0  1
 358  Var_09    C26  C25  N2   C24   -61.56  30.0  1

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
 358  chir_01  C22  C13  C23  C26  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
 358  plan-1  CL1  0.020
 358  plan-1  C1   0.020
 358  plan-1  C2   0.020
 358  plan-1  C3   0.020
 358  plan-1  C4   0.020
 358  plan-1  C5   0.020
 358  plan-1  CL2  0.020
 358  plan-1  C6   0.020
 358  plan-1  N1   0.020
 358  plan-1  H2   0.020
 358  plan-1  H3   0.020
 358  plan-1  H4   0.020
 358  plan-2  C15  0.020
 358  plan-2  C16  0.020
 358  plan-2  C17  0.020
 358  plan-2  C18  0.020
 358  plan-2  C19  0.020
 358  plan-2  F1   0.020
 358  plan-2  C20  0.020
 358  plan-2  C21  0.020
 358  plan-2  F2   0.020
 358  plan-2  H17  0.020
 358  plan-2  H18  0.020
 358  plan-2  H20  0.020
 358  plan-3  N1   0.020
 358  plan-3  C9   0.020
 358  plan-3  C10  0.020
 358  plan-3  C11  0.020
 358  plan-3  C12  0.020
 358  plan-3  C13  0.020
 358  plan-3  C14  0.020
 358  plan-3  C15  0.020
 358  plan-3  C16  0.020
 358  plan-3  C22  0.020
 358  plan-3  H12  0.020
 358  plan-3  H14  0.020
 358  plan-4  C6   0.020
 358  plan-4  N1   0.020
 358  plan-4  C7   0.020
 358  plan-4  O1   0.020
 358  plan-4  C8   0.020
 358  plan-4  C11  0.020

