# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 01:18:39 2020
#   Inital geometry file: a 137 line input string
#   Ligand name: 3-chloro-4-(4-methyl-2-oxo-1,2-dihydroquinolin-7-yl)-N-[2-(morpholin-4-yl)ethyl]benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1=CC(=O)Nc2cc(ccc12)c3ccc(cc3Cl)C(=O)NCCN4CCOCC4
#
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
 AJ7  AJ7  3-chloro-4-(4-methyl-2-oxo-1,2-dihydroquinolin-7-yl)-N-[2-(morpholin-4-yl)ethyl]benzamide  ligand  54  30  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_AJ7
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
 AJ7  C4   C   CR6   0   0.529   7.2253  -0.9074   1.6387
 AJ7  C8   C   CR66  0   0.419   5.1287  -0.3060   0.5623
 AJ7  C10  C   CR6   0   0.051   2.9936   0.2193  -0.4259
 AJ7  C13  C   CR16  0  -0.244  -0.2911  -1.5931  -0.7310
 AJ7  C15  C   C     0   0.529  -2.6762  -0.9124  -0.6349
 AJ7  C21  C   CH2   0  -0.312  -7.5157  -1.0765   0.2647
 AJ7  C22  C   CH2   0  -0.183  -9.0283  -1.0772   0.1500
 AJ7  C24  C   CH2   0  -0.188  -9.1363   1.0568   1.0590
 AJ7  C26  C   CR16  0  -0.228  -0.7704   0.7341  -0.4061
 AJ7  C2   C   CR6   0   0.259   7.2110   0.7082  -0.2218
 AJ7  C3   C   CR16  0  -0.530   7.8800  -0.0013   0.7147
 AJ7  O5   O   O     0  -0.496   7.8094  -1.5584   2.4969
 AJ7  N6   N   NR16  0  -0.762   5.8666  -0.9929   1.4893
 AJ7  C9   C   CR16  0  -0.359   3.7438  -0.4767   0.5032
 AJ7  C11  C   CR6   0   0.153   1.5362  -0.0161  -0.4923
 AJ7  C12  C   CR16  0  -0.297   1.0617  -1.3139  -0.6845
 AJ7  C14  C   CR6   0  -0.046  -1.2201  -0.5653  -0.6077
 AJ7  O16  O   O     0  -0.485  -3.0590  -2.0116  -0.2585
 AJ7  N17  N   NH1   0  -0.643  -3.5022   0.0336  -1.1032
 AJ7  C18  C   CH2   0  -0.304  -4.9412  -0.1094  -1.1161
 AJ7  C19  C   CH2   0  -0.266  -5.5659   0.3527   0.1988
 AJ7  N20  N   NT    0  -0.431  -7.0110   0.2825   0.1619
 AJ7  O23  O   O2    0  -0.485  -9.6253  -0.2640   1.1348
 AJ7  C25  C   CH2   0  -0.303  -7.6258   1.1038   1.1895
 AJ7  C27  C   CR6   0  -0.107   0.5894   0.9964  -0.3475
 AJ7  CL   CL  CL    0  -0.113   1.0859   2.6226  -0.0213
 AJ7  C29  C   CR16  0  -0.276   3.6321   1.0935  -1.3168
 AJ7  C30  C   CR16  0  -0.326   4.9971   1.2566  -1.2622
 AJ7  C31  C   CR66  0  -0.018   5.7765   0.5676  -0.3228
 AJ7  H1   H   HCR6  0   0.269  -0.6238  -2.6116  -0.8764
 AJ7  H3   H   HCH2  0   0.244  -7.1118  -1.6949  -0.5392
 AJ7  H4   H   HCH2  0   0.200  -9.3130  -0.7364  -0.8555
 AJ7  H5   H   HCH2  0   0.236  -9.4130  -2.0894   0.2841
 AJ7  H6   H   HCH2  0   0.199  -9.4315   1.5207   0.1069
 AJ7  H7   H   HCH2  0   0.236  -9.5997   1.6244   1.8673
 AJ7  H8   H   HCR6  0   0.283  -1.4649   1.5500  -0.2549
 AJ7  H12  H   HCR6  0   0.269   8.9544   0.0890   0.8103
 AJ7  H13  H   HNR6  0   0.414   5.3806  -1.6139   2.1227
 AJ7  H14  H   HCR6  0   0.279   3.2589  -1.1510   1.1993
 AJ7  H15  H   HCR6  0   0.272   1.7766  -2.1173  -0.8058
 AJ7  H16  H   HNH1  0   0.412  -3.1190   0.8930  -1.4598
 AJ7  H17  H   HCH2  0   0.256  -5.3346   0.4914  -1.9357
 AJ7  H18  H   HCH2  0   0.247  -5.1867  -1.1493  -1.3290
 AJ7  H19  H   HCH2  0   0.204  -5.1406  -0.2291   1.0332
 AJ7  H20  H   HCH2  0   0.238  -5.2777   1.3943   0.3636
 AJ7  H21  H   HCH2  0   0.242  -7.2961   2.1391   1.0727
 AJ7  H22  H   HCH2  0   0.198  -7.3338   0.7797   2.2032
 AJ7  H23  H   HCR6  0   0.262   3.0556   1.6235  -2.0623
 AJ7  H24  H   HCR6  0   0.268   5.4756   1.9269  -1.9638
 AJ7  C1   C   CH3   0  -0.749   7.9327   1.6331  -1.1482
 AJ7  H2   H   HCH2  0   0.199  -7.2145  -1.5461   1.2175
 AJ7  H9   H   HCH3  0   0.260   7.5693   2.6567  -1.0427
 AJ7  H10  H   HCH3  0   0.265   9.0020   1.6308  -0.9484
 AJ7  H11  H   HCH3  0   0.260   7.7814   1.3448  -2.1898

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
 AJ7  O5   C4   double    1.225  0.020  1.225
 AJ7  C3   C4   single    1.450  0.020  1.450
 AJ7  C3   C2   double    1.352  0.020  1.352
 AJ7  C1   C2   single    1.495  0.020  1.495
 AJ7  C4   N6   single    1.370  0.020  1.370
 AJ7  C2   C31  single    1.445  0.020  1.445
 AJ7  N6   C8   single    1.370  0.020  1.370
 AJ7  C31  C8   aromatic  1.402  0.020  1.402
 AJ7  C31  C30  aromatic  1.402  0.020  1.402
 AJ7  C8   C9   aromatic  1.397  0.020  1.397
 AJ7  C30  C29  aromatic  1.376  0.020  1.376
 AJ7  C9   C10  aromatic  1.382  0.020  1.382
 AJ7  C29  C10  aromatic  1.402  0.020  1.402
 AJ7  C10  C11  single    1.478  0.020  1.478
 AJ7  CL   C27  single    1.731  0.020  1.731
 AJ7  C11  C27  aromatic  1.394  0.020  1.394
 AJ7  C11  C12  aromatic  1.395  0.020  1.395
 AJ7  C27  C26  aromatic  1.386  0.020  1.386
 AJ7  C12  C13  aromatic  1.382  0.020  1.382
 AJ7  C26  C14  aromatic  1.390  0.020  1.390
 AJ7  C13  C14  aromatic  1.391  0.020  1.391
 AJ7  C14  C15  single    1.497  0.020  1.497
 AJ7  C15  O16  double    1.223  0.020  1.223
 AJ7  C15  N17  single    1.340  0.020  1.340
 AJ7  N17  C18  single    1.446  0.020  1.446
 AJ7  C18  C19  single    1.527  0.020  1.527
 AJ7  C19  N20  single    1.447  0.020  1.447
 AJ7  N20  C25  single    1.452  0.020  1.452
 AJ7  N20  C21  single    1.453  0.020  1.453
 AJ7  C25  C24  single    1.517  0.020  1.517
 AJ7  C21  C22  single    1.517  0.020  1.517
 AJ7  C24  O23  single    1.410  0.020  1.410
 AJ7  C22  O23  single    1.410  0.020  1.410
 AJ7  C13  H1   single    0.930  0.020  1.080
 AJ7  C21  H2   single    0.970  0.020  1.090
 AJ7  C21  H3   single    0.970  0.020  1.090
 AJ7  C22  H4   single    0.970  0.020  1.090
 AJ7  C22  H5   single    0.970  0.020  1.090
 AJ7  C24  H6   single    0.970  0.020  1.090
 AJ7  C24  H7   single    0.970  0.020  1.090
 AJ7  C26  H8   single    0.930  0.020  1.080
 AJ7  C1   H9   single    0.970  0.020  1.090
 AJ7  C1   H10  single    0.970  0.020  1.090
 AJ7  C1   H11  single    0.970  0.020  1.090
 AJ7  C3   H12  single    0.930  0.020  1.080
 AJ7  N6   H13  single    0.860  0.020  1.020
 AJ7  C9   H14  single    0.930  0.020  1.080
 AJ7  C12  H15  single    0.930  0.020  1.080
 AJ7  N17  H16  single    0.860  0.020  1.020
 AJ7  C18  H17  single    0.970  0.020  1.090
 AJ7  C18  H18  single    0.970  0.020  1.090
 AJ7  C19  H19  single    0.970  0.020  1.090
 AJ7  C19  H20  single    0.970  0.020  1.090
 AJ7  C25  H21  single    0.970  0.020  1.090
 AJ7  C25  H22  single    0.970  0.020  1.090
 AJ7  C29  H23  single    0.930  0.020  1.080
 AJ7  C30  H24  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
 AJ7  N6   C4   O5   121.07  3.000
 AJ7  N6   C4   C3   114.67  3.000
 AJ7  O5   C4   C3   124.26  3.000
 AJ7  C31  C8   C9   120.50  3.000
 AJ7  C9   C8   N6   120.11  3.000
 AJ7  C31  C8   N6   119.39  3.000
 AJ7  C29  C10  C11  121.33  3.000
 AJ7  C11  C10  C9   119.03  3.000
 AJ7  C29  C10  C9   119.60  3.000
 AJ7  H1   C13  C14  120.16  3.000
 AJ7  H1   C13  C12  119.74  3.000
 AJ7  C14  C13  C12  120.10  3.000
 AJ7  N17  C15  O16  123.29  3.000
 AJ7  N17  C15  C14  116.24  3.000
 AJ7  O16  C15  C14  120.47  3.000
 AJ7  H3   C21  H2   107.07  3.000
 AJ7  H3   C21  N20  110.43  3.000
 AJ7  H2   C21  N20  111.35  3.000
 AJ7  H3   C21  C22  108.24  3.000
 AJ7  H2   C21  C22  109.70  3.000
 AJ7  N20  C21  C22  109.97  3.000
 AJ7  H5   C22  H4   107.99  3.000
 AJ7  H5   C22  O23  107.46  3.000
 AJ7  H4   C22  O23  110.51  3.000
 AJ7  H5   C22  C21  110.04  3.000
 AJ7  H4   C22  C21  109.10  3.000
 AJ7  O23  C22  C21  111.66  3.000
 AJ7  H7   C24  H6   107.94  3.000
 AJ7  H7   C24  C25  110.07  3.000
 AJ7  H6   C24  C25  109.20  3.000
 AJ7  H7   C24  O23  107.46  3.000
 AJ7  H6   C24  O23  110.40  3.000
 AJ7  C25  C24  O23  111.69  3.000
 AJ7  H8   C26  C27  118.75  3.000
 AJ7  H8   C26  C14  121.17  3.000
 AJ7  C27  C26  C14  120.03  3.000
 AJ7  C31  C2   C3   119.25  3.000
 AJ7  C31  C2   C1   119.75  3.000
 AJ7  C3   C2   C1   121.00  3.000
 AJ7  H12  C3   C2   120.57  3.000
 AJ7  H12  C3   C4   116.35  3.000
 AJ7  C2   C3   C4   123.08  3.000
 AJ7  H13  N6   C8   118.23  3.000
 AJ7  H13  N6   C4   116.53  3.000
 AJ7  C8   N6   C4   125.24  3.000
 AJ7  H14  C9   C10  120.15  3.000
 AJ7  H14  C9   C8   119.51  3.000
 AJ7  C10  C9   C8   120.34  3.000
 AJ7  C27  C11  C12  117.32  3.000
 AJ7  C12  C11  C10  119.33  3.000
 AJ7  C27  C11  C10  123.34  3.000
 AJ7  H15  C12  C11  118.77  3.000
 AJ7  H15  C12  C13  119.53  3.000
 AJ7  C11  C12  C13  121.70  3.000
 AJ7  C26  C14  C15  122.28  3.000
 AJ7  C15  C14  C13  118.47  3.000
 AJ7  C26  C14  C13  119.19  3.000
 AJ7  H16  N17  C18  117.40  3.000
 AJ7  H16  N17  C15  119.46  3.000
 AJ7  C18  N17  C15  123.13  3.000
 AJ7  H18  C18  H17  107.33  3.000
 AJ7  H18  C18  C19  111.40  3.000
 AJ7  H17  C18  C19  109.46  3.000
 AJ7  H18  C18  N17  108.68  3.000
 AJ7  H17  C18  N17  108.14  3.000
 AJ7  C19  C18  N17  111.67  3.000
 AJ7  H20  C19  H19  106.68  3.000
 AJ7  H20  C19  N20  108.25  3.000
 AJ7  H19  C19  N20  112.26  3.000
 AJ7  H20  C19  C18  108.07  3.000
 AJ7  H19  C19  C18  109.52  3.000
 AJ7  N20  C19  C18  111.82  3.000
 AJ7  C25  N20  C19  112.16  3.000
 AJ7  C25  N20  C21  109.38  3.000
 AJ7  C19  N20  C21  112.97  3.000
 AJ7  C24  O23  C22  110.84  3.000
 AJ7  H22  C25  H21  107.25  3.000
 AJ7  H22  C25  N20  111.84  3.000
 AJ7  H21  C25  N20  109.42  3.000
 AJ7  H22  C25  C24  109.48  3.000
 AJ7  H21  C25  C24  108.70  3.000
 AJ7  N20  C25  C24  110.07  3.000
 AJ7  CL   C27  C11  120.47  3.000
 AJ7  C11  C27  C26  121.64  3.000
 AJ7  CL   C27  C26  117.84  3.000
 AJ7  H23  C29  C30  119.89  3.000
 AJ7  H23  C29  C10  120.06  3.000
 AJ7  C30  C29  C10  120.03  3.000
 AJ7  H24  C30  C31  119.55  3.000
 AJ7  H24  C30  C29  119.11  3.000
 AJ7  C31  C30  C29  121.34  3.000
 AJ7  C30  C31  C2   123.44  3.000
 AJ7  C30  C31  C8   118.19  3.000
 AJ7  C2   C31  C8   118.37  3.000
 AJ7  H11  C1   H10  108.13  3.000
 AJ7  H11  C1   H9   107.10  3.000
 AJ7  H10  C1   H9   108.15  3.000
 AJ7  H11  C1   C2   111.17  3.000
 AJ7  H10  C1   C2   111.07  3.000
 AJ7  H9   C1   C2   111.07  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
 AJ7  CONST_01  C29  C30  C31  C8      0.00   0.0  0
 AJ7  CONST_02  C29  C10  C9   C8      0.00   0.0  0
 AJ7  CONST_03  C11  C10  C9   C8    180.00   0.0  0
 AJ7  CONST_04  C31  C8   C9   C10     0.00   0.0  0
 AJ7  CONST_05  C31  C30  C29  C10     0.00   0.0  0
 AJ7  CONST_06  C26  C27  C11  C10   180.00   0.0  0
 AJ7  CONST_07  C13  C12  C11  C10   180.00   0.0  0
 AJ7  CONST_08  C27  C11  C12  C13     0.00   0.0  0
 AJ7  CONST_09  C27  C26  C14  C13     0.00   0.0  0
 AJ7  CONST_10  C12  C11  C27  C26     0.00   0.0  0
 AJ7  CONST_11  C12  C13  C14  C26     0.00   0.0  0
 AJ7  CONST_12  C30  C31  C8   C9      0.00   0.0  0
 AJ7  CONST_13  C30  C29  C10  C9      0.00   0.0  0
 AJ7  CONST_16  C30  C29  C10  C11   180.00   0.0  0
 AJ7  CONST_17  C14  C26  C27  C11     0.00   0.0  0
 AJ7  CONST_18  C14  C13  C12  C11     0.00   0.0  0
 AJ7  CONST_21  C3   C4   N6   C8      0.00   0.0  0
 AJ7  CONST_22  CL   C27  C11  C10     0.00   0.0  0
 AJ7  CONST_23  C27  C26  C14  C15   180.00   0.0  0
 AJ7  CONST_24  C12  C13  C14  C15   180.00   0.0  0
 AJ7  CONST_25  CL   C27  C11  C12   180.00   0.0  0
 AJ7  CONST_26  CL   C27  C26  C14   180.00   0.0  0
 AJ7  CONST_27  O5   C4   N6   C8    180.00   0.0  0
 AJ7  CONST_28  H24  C30  C31  C8    180.00   0.0  0
 AJ7  CONST_29  H15  C12  C11  C10     0.00   0.0  0
 AJ7  CONST_30  H8   C26  C14  C13   180.00   0.0  0
 AJ7  CONST_31  H1   C13  C14  C26   180.00   0.0  0
 AJ7  CONST_32  H14  C9   C8   N6      0.00   0.0  0
 AJ7  CONST_33  H23  C29  C10  C9    180.00   0.0  0
 AJ7  CONST_34  H13  N6   C4   C3    180.00   0.0  0
 AJ7  CONST_35  C18  N17  C15  C14   180.00   0.0  0
 AJ7  CONST_36  H16  N17  C15  C14     0.00   0.0  0
 AJ7  CONST_37  C18  N17  C15  O16     0.00   0.0  0
 AJ7  Var_01    C24  C25  N20  C21   -57.00  30.0  1
 AJ7  Var_02    C25  N20  C21  C22    57.10  30.0  1
 AJ7  Var_03    C25  C24  O23  C22   -56.83  30.0  1
 AJ7  Var_04    O23  C24  C25  N20    57.29  30.0  1
 AJ7  Var_05    O23  C22  C21  N20   -57.53  30.0  1
 AJ7  Var_06    H4   C22  O23  C24   -64.67  30.0  1
 AJ7  Var_07    O16  C15  C14  C13    27.93  30.0  2
 AJ7  Var_08    C18  C19  N20  C21    74.73  30.0  1
 AJ7  Var_09    H9   C1   C2   C3   -120.40  30.0  3
 AJ7  Var_10    N20  C19  C18  N17   176.72  30.0  3
 AJ7  Var_11    C19  C18  N17  C15    87.27  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
 AJ7  plan-1  C10  0.020
 AJ7  plan-1  C13  0.020
 AJ7  plan-1  C15  0.020
 AJ7  plan-1  C26  0.020
 AJ7  plan-1  C11  0.020
 AJ7  plan-1  C12  0.020
 AJ7  plan-1  C14  0.020
 AJ7  plan-1  C27  0.020
 AJ7  plan-1  CL   0.020
 AJ7  plan-1  H1   0.020
 AJ7  plan-1  H8   0.020
 AJ7  plan-1  H15  0.020
 AJ7  plan-2  C4   0.020
 AJ7  plan-2  C8   0.020
 AJ7  plan-2  C10  0.020
 AJ7  plan-2  C2   0.020
 AJ7  plan-2  C3   0.020
 AJ7  plan-2  O5   0.020
 AJ7  plan-2  N6   0.020
 AJ7  plan-2  C9   0.020
 AJ7  plan-2  C11  0.020
 AJ7  plan-2  C29  0.020
 AJ7  plan-2  C30  0.020
 AJ7  plan-2  C31  0.020
 AJ7  plan-2  H12  0.020
 AJ7  plan-2  H13  0.020
 AJ7  plan-2  H14  0.020
 AJ7  plan-2  H23  0.020
 AJ7  plan-2  H24  0.020
 AJ7  plan-2  C1   0.020
 AJ7  plan-3  C15  0.020
 AJ7  plan-3  C14  0.020
 AJ7  plan-3  O16  0.020
 AJ7  plan-3  N17  0.020
 AJ7  plan-3  C18  0.020
 AJ7  plan-3  H16  0.020

