# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 22:00:17 2020
#   Inital geometry file: a 110 line input string
#   Ligand name: 3,4-dihydroquinolin-1(2H)-yl[4-(1H-imidazol-5-yl)piperidin-1-yl]methanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C(N1CCC(CC1)c2[nH]cnc2)N3CCCc4ccccc34
#
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
 S05  S05  3,4-dihydroquinolin-1(2H)-yl[4-(1H-imidazol-5-yl)piperidin-1-yl]methanone  ligand  45  23  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_S05
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
 S05  C1    C  CR6   0   0.037   4.0508  -0.2501  -0.3926
 S05  C2    C  CH2   0  -0.486   4.5292  -1.5736   0.1456
 S05  C3    C  CH2   0  -0.449   3.4492  -2.3157   0.9160
 S05  C4    C  CH2   0  -0.348   2.1200  -2.1877   0.1907
 S05  N5    N  NT    0  -0.602   1.7268  -0.7824   0.1181
 S05  C6    C  CR6   0   0.340   2.6994   0.1049  -0.3827
 S05  C13   C  CR16  0  -0.290   2.3009   1.3235  -0.9408
 S05  C14   C  CR16  0  -0.274   3.2309   2.1949  -1.4744
 S05  C15   C  CR16  0  -0.262   4.5804   1.8557  -1.4790
 S05  C16   C  CR16  0  -0.306   4.9709   0.6395  -0.9491
 S05  C21   C  C     0   0.669   0.7575  -0.2805   0.9839
 S05  O22   O  O     0  -0.491   0.9288   0.7475   1.6195
 S05  N23   N  NT    0  -0.469  -0.3746  -1.0337   1.0842
 S05  C24   C  CH2   0  -0.344  -0.9596  -1.7267  -0.0569
 S05  C25   C  CH2   0  -0.421  -2.0283  -0.8664  -0.7238
 S05  C26   C  CH1   0  -0.343  -3.0984  -0.4383   0.2778
 S05  C27   C  CH2   0  -0.422  -2.4404   0.2431   1.4849
 S05  C28   C  CH2   0  -0.321  -1.3662  -0.6584   2.0787
 S05  C38   C  CR5   0   0.356  -4.1301   0.4318  -0.3567
 S05  N39   N  NR15  0  -0.617  -5.2990   0.7724   0.2685
 S05  C40   C  CR15  0   0.074  -5.9949   1.5831  -0.5551
 S05  N41   N  N     0  -0.444  -5.3529   1.7917  -1.6739
 S05  C42   C  CR15  0  -0.283  -4.1890   1.0792  -1.5615
 S05  H2    H  HCH2  0   0.249   4.8651  -2.1902  -0.6942
 S05  H2A   H  HCH2  0   0.256   5.4096  -1.4189   0.7732
 S05  H3    H  HCH2  0   0.247   3.7142  -3.3691   1.0188
 S05  H3A   H  HCH2  0   0.237   3.3435  -1.9119   1.9261
 S05  H4    H  HCH2  0   0.248   2.1984  -2.5961  -0.8211
 S05  H4A   H  HCH2  0   0.277   1.3492  -2.7497   0.7112
 S05  H13   H  HCR6  0   0.252   1.2508   1.5844  -0.9716
 S05  H14   H  HCR6  0   0.253   2.9008   3.1338  -1.8996
 S05  H15   H  HCR6  0   0.250   5.3155   2.5299  -1.8991
 S05  H16   H  HCR6  0   0.247   6.0193   0.3627  -0.9550
 S05  H24   H  HCH2  0   0.282  -0.1957  -1.9857  -0.7843
 S05  H24A  H  HCH2  0   0.247  -1.4008  -2.6633   0.2970
 S05  H25   H  HCH2  0   0.229  -1.5511   0.0154  -1.1639
 S05  H25A  H  HCH2  0   0.251  -2.4772  -1.4316  -1.5435
 S05  H26   H  HCH1  0   0.248  -3.5925  -1.3498   0.6426
 S05  H27   H  HCH2  0   0.235  -1.9965   1.1936   1.1752
 S05  H27A  H  HCH2  0   0.241  -3.1847   0.4648   2.2533
 S05  H28   H  HCH2  0   0.244  -1.8281  -1.5799   2.4468
 S05  H28A  H  HCH2  0   0.263  -0.8776  -0.1821   2.9251
 S05  H40   H  HCR5  0   0.274  -6.9596   1.9864  -0.2880
 S05  H42   H  HCR5  0   0.249  -3.4542   1.0694  -2.3520
 S05  HN39  H  HNR5  0   0.415  -5.5993   0.4619   1.1792

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
 S05  C16  C1    aromatic  1.395  0.020  1.395
 S05  C1   C6    aromatic  1.397  0.020  1.397
 S05  C1   C2    single    1.507  0.020  1.507
 S05  C2   C3    single    1.520  0.020  1.520
 S05  C2   H2    single    0.970  0.020  1.090
 S05  C2   H2A   single    0.970  0.020  1.090
 S05  C3   C4    single    1.520  0.020  1.520
 S05  C3   H3    single    0.970  0.020  1.090
 S05  C3   H3A   single    0.970  0.020  1.090
 S05  N5   C4    single    1.461  0.020  1.461
 S05  C4   H4    single    0.970  0.020  1.090
 S05  C4   H4A   single    0.970  0.020  1.090
 S05  C6   N5    single    1.409  0.020  1.409
 S05  N5   C21   single    1.393  0.020  1.393
 S05  C13  C6    aromatic  1.398  0.020  1.398
 S05  C14  C13   aromatic  1.382  0.020  1.382
 S05  C13  H13   single    0.930  0.020  1.080
 S05  C15  C14   aromatic  1.392  0.020  1.392
 S05  C14  H14   single    0.930  0.020  1.080
 S05  C15  C16   aromatic  1.383  0.020  1.383
 S05  C15  H15   single    0.930  0.020  1.080
 S05  C16  H16   single    0.930  0.020  1.080
 S05  N23  C21   single    1.363  0.020  1.363
 S05  C21  O22   double    1.221  0.020  1.221
 S05  C24  N23   single    1.458  0.020  1.458
 S05  N23  C28   single    1.454  0.020  1.454
 S05  C24  C25   single    1.525  0.020  1.525
 S05  C24  H24   single    0.970  0.020  1.090
 S05  C24  H24A  single    0.970  0.020  1.090
 S05  C25  C26   single    1.527  0.020  1.527
 S05  C25  H25   single    0.970  0.020  1.090
 S05  C25  H25A  single    0.970  0.020  1.090
 S05  C27  C26   single    1.534  0.020  1.534
 S05  C26  C38   single    1.491  0.020  1.491
 S05  C26  H26   single    0.970  0.020  1.090
 S05  C27  C28   single    1.523  0.020  1.523
 S05  C27  H27   single    0.970  0.020  1.090
 S05  C27  H27A  single    0.970  0.020  1.090
 S05  C28  H28   single    0.970  0.020  1.090
 S05  C28  H28A  single    0.970  0.020  1.090
 S05  C38  N39   aromatic  1.369  0.020  1.369
 S05  C38  C42   aromatic  1.369  0.020  1.369
 S05  N39  C40   aromatic  1.349  0.020  1.349
 S05  C40  N41   aromatic  1.307  0.020  1.307
 S05  C40  H40   single    0.930  0.020  1.080
 S05  C42  N41   aromatic  1.369  0.020  1.369
 S05  C42  H42   single    0.930  0.020  1.080
 S05  N39  HN39  single    0.860  0.020  1.020

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
 S05  C16   C1   C6   118.60  3.000
 S05  C6    C1   C2   121.85  3.000
 S05  C16   C1   C2   119.54  3.000
 S05  H2A   C2   H2   105.86  3.000
 S05  H2A   C2   C3   110.53  3.000
 S05  H2    C2   C3   109.38  3.000
 S05  H2A   C2   C1   109.68  3.000
 S05  H2    C2   C1   108.55  3.000
 S05  C3    C2   C1   112.60  3.000
 S05  H3A   C3   H3   107.04  3.000
 S05  H3A   C3   C4   108.99  3.000
 S05  H3    C3   C4   109.80  3.000
 S05  H3A   C3   C2   110.90  3.000
 S05  H3    C3   C2   110.27  3.000
 S05  C4    C3   C2   109.78  3.000
 S05  H4A   C4   H4   107.51  3.000
 S05  H4A   C4   N5   109.29  3.000
 S05  H4    C4   N5   109.42  3.000
 S05  H4A   C4   C3   110.38  3.000
 S05  H4    C4   C3   110.32  3.000
 S05  N5    C4   C3   109.88  3.000
 S05  C21   N5   C6   118.33  3.000
 S05  C21   N5   C4   120.19  3.000
 S05  C6    N5   C4   115.96  3.000
 S05  C13   C6   N5   119.61  3.000
 S05  C13   C6   C1   119.61  3.000
 S05  N5    C6   C1   120.69  3.000
 S05  H13   C13  C14  119.34  3.000
 S05  H13   C13  C6   119.86  3.000
 S05  C14   C13  C6   120.79  3.000
 S05  H14   C14  C15  120.39  3.000
 S05  H14   C14  C13  119.58  3.000
 S05  C15   C14  C13  120.02  3.000
 S05  H15   C15  C16  120.32  3.000
 S05  H15   C15  C14  120.54  3.000
 S05  C16   C15  C14  119.14  3.000
 S05  H16   C16  C15  119.70  3.000
 S05  H16   C16  C1   118.48  3.000
 S05  C15   C16  C1   121.82  3.000
 S05  N23   C21  O22  122.92  3.000
 S05  O22   C21  N5   121.96  3.000
 S05  N23   C21  N5   115.12  3.000
 S05  C28   N23  C24  112.61  3.000
 S05  C28   N23  C21  118.30  3.000
 S05  C24   N23  C21  122.57  3.000
 S05  H24A  C24  H24  107.22  3.000
 S05  H24A  C24  C25  109.98  3.000
 S05  H24   C24  C25  109.54  3.000
 S05  H24A  C24  N23  108.39  3.000
 S05  H24   C24  N23  110.81  3.000
 S05  C25   C24  N23  110.81  3.000
 S05  H25A  C25  H25  107.11  3.000
 S05  H25A  C25  C26  110.45  3.000
 S05  H25   C25  C26  110.08  3.000
 S05  H25A  C25  C24  108.92  3.000
 S05  H25   C25  C24  108.94  3.000
 S05  C26   C25  C24  111.24  3.000
 S05  H26   C26  C38  108.30  3.000
 S05  H26   C26  C27  107.46  3.000
 S05  C38   C26  C27  111.86  3.000
 S05  H26   C26  C25  107.47  3.000
 S05  C38   C26  C25  111.67  3.000
 S05  C27   C26  C25  109.88  3.000
 S05  H27A  C27  H27  107.42  3.000
 S05  H27A  C27  C28  109.05  3.000
 S05  H27   C27  C28  109.79  3.000
 S05  H27A  C27  C26  110.56  3.000
 S05  H27   C27  C26  109.71  3.000
 S05  C28   C27  C26  110.26  3.000
 S05  H28A  C28  H28  107.26  3.000
 S05  H28A  C28  C27  111.17  3.000
 S05  H28   C28  C27  109.38  3.000
 S05  H28A  C28  N23  109.82  3.000
 S05  H28   C28  N23  107.50  3.000
 S05  C27   C28  N23  111.54  3.000
 S05  C42   C38  N39  104.33  3.000
 S05  C42   C38  C26  132.85  3.000
 S05  N39   C38  C26  122.80  3.000
 S05  HN39  N39  C40  125.67  3.000
 S05  HN39  N39  C38  126.19  3.000
 S05  C40   N39  C38  108.14  3.000
 S05  H40   C40  N41  126.26  3.000
 S05  H40   C40  N39  122.32  3.000
 S05  N41   C40  N39  111.43  3.000
 S05  C42   N41  C40  105.32  3.000
 S05  H42   C42  N41  121.55  3.000
 S05  H42   C42  C38  127.66  3.000
 S05  N41   C42  C38  110.79  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
 S05  CONST_01  C14   C15  C16  C1     0.00   0.0  0
 S05  CONST_02  C14   C13  C6   C1     0.00   0.0  0
 S05  CONST_03  C15   C16  C1   C6     0.00   0.0  0
 S05  CONST_04  C15   C14  C13  C6     0.00   0.0  0
 S05  CONST_05  C16   C1   C6   C13    0.00   0.0  0
 S05  CONST_06  C16   C15  C14  C13    0.00   0.0  0
 S05  CONST_07  N41   C40  N39  C38    0.00   0.0  0
 S05  CONST_08  C40   N41  C42  C38    0.00   0.0  0
 S05  CONST_09  N41   C42  C38  N39    0.00   0.0  0
 S05  CONST_10  C42   N41  C40  N39    0.00   0.0  0
 S05  CONST_11  C42   C38  N39  C40    0.00   0.0  0
 S05  CONST_12  C40   N39  C38  C26  180.00   0.0  0
 S05  CONST_13  N41   C42  C38  C26  180.00   0.0  0
 S05  CONST_16  C28   N23  C21  N5   180.00   0.0  0
 S05  CONST_18  H15   C15  C16  C1   180.00   0.0  0
 S05  CONST_19  H13   C13  C6   C1   180.00   0.0  0
 S05  CONST_20  H16   C16  C1   C2     0.00   0.0  0
 S05  CONST_21  H14   C14  C13  C6   180.00   0.0  0
 S05  CONST_22  HN39  N39  C38  C26    0.00   0.0  0
 S05  CONST_23  H42   C42  C38  C26    0.00   0.0  0
 S05  CONST_24  H40   C40  N39  C38  180.00   0.0  0
 S05  CONST_28  C28   N23  C21  O22    0.00   0.0  0
 S05  Var_01    C4    N5   C6   C1   -19.77  30.0  1
 S05  Var_02    C4    C3   C2   C1    41.34  30.0  1
 S05  Var_03    N5    C4   C3   C2   -61.76  30.0  1
 S05  Var_04    C16   C1   C2   C3   170.53  30.0  1
 S05  Var_05    C6    N5   C4   C3    51.18  30.0  1
 S05  Var_06    C26   C25  C24  N23  -55.44  30.0  1
 S05  Var_07    C26   C27  C28  N23   56.04  30.0  1
 S05  Var_08    C27   C28  N23  C24  -58.54  30.0  1
 S05  Var_09    C28   N23  C24  C25   57.71  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
 S05  chir_01  C26  C25  C27  C38  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
 S05  plan-1  C26   0.020
 S05  plan-1  C38   0.020
 S05  plan-1  N39   0.020
 S05  plan-1  C40   0.020
 S05  plan-1  N41   0.020
 S05  plan-1  C42   0.020
 S05  plan-1  H40   0.020
 S05  plan-1  H42   0.020
 S05  plan-1  HN39  0.020
 S05  plan-2  C1    0.020
 S05  plan-2  C2    0.020
 S05  plan-2  N5    0.020
 S05  plan-2  C6    0.020
 S05  plan-2  C13   0.020
 S05  plan-2  C14   0.020
 S05  plan-2  C15   0.020
 S05  plan-2  C16   0.020
 S05  plan-2  H13   0.020
 S05  plan-2  H14   0.020
 S05  plan-2  H15   0.020
 S05  plan-2  H16   0.020
 S05  plan-3  C4    0.020
 S05  plan-3  N5    0.020
 S05  plan-3  C6    0.020
 S05  plan-3  C21   0.020
 S05  plan-3  O22   0.020
 S05  plan-3  N23   0.020
 S05  plan-3  C24   0.020
 S05  plan-3  C28   0.020

