# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 20:03:54 2020
#   Inital geometry file: a 119 line input string
#   Ligand name: 3-chloro-N-(2-methoxyethyl)-4-(4-methyl-2-oxo-1,2-dihydroquinolin-7-yl)benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COCCNC(=O)c1ccc(c(Cl)c1)c2ccc3C(=CC(=O)Nc3c2)C
#
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
 AJ5  AJ5  3-chloro-N-(2-methoxyethyl)-4-(4-methyl-2-oxo-1,2-dihydroquinolin-7-yl)benzamide  ligand  45  26  .  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_AJ5
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
 AJ5  C4   C   CH2   0  -0.303  -6.3856   0.9975   0.0713
 AJ5  C6   C   C     0   0.533  -4.0248   1.6607   0.1256
 AJ5  C8   C   CR6   0  -0.051  -2.6094   1.1738   0.1519
 AJ5  C10  C   CR16  0  -0.296  -0.3204   1.5608   0.7737
 AJ5  C13  C   CR16  0  -0.274   1.8998  -1.2350   0.8816
 AJ5  C15  C   CR66  0  -0.017   4.2189  -0.7340   0.3994
 AJ5  C17  C   CH3   0  -0.750   6.1001  -2.2974   1.0946
 AJ5  C24  C   CR16  0  -0.359   2.4572   0.7949  -0.2852
 AJ5  C1   C   CH3   0  -0.393  -7.5243  -2.4377  -0.4501
 AJ5  O2   O   O2    0  -0.489  -6.9347  -1.3099   0.1466
 AJ5  C3   C   CH2   0  -0.163  -7.1467  -0.1302  -0.5880
 AJ5  N5   N   NH1   0  -0.645  -4.9683   0.7080   0.0960
 AJ5  O7   O   O     0  -0.485  -4.2745   2.8579   0.1282
 AJ5  C9   C   CR16  0  -0.245  -1.6389   1.9762   0.7423
 AJ5  C11  C   CR6   0   0.152   0.0791   0.3509   0.2064
 AJ5  C12  C   CR6   0   0.049   1.5024  -0.0444   0.2570
 AJ5  C14  C   CR16  0  -0.327   3.2336  -1.5644   0.9513
 AJ5  C16  C   CR6   0   0.258   5.6305  -1.0402   0.4361
 AJ5  C18  C   CR16  0  -0.530   6.5079  -0.1799  -0.1284
 AJ5  C19  C   CR6   0   0.529   6.1027   1.0547  -0.7720
 AJ5  O20  O   O     0  -0.496   6.8792   1.8522  -1.2852
 AJ5  N21  N   NR16  0  -0.762   4.7528   1.2843  -0.7705
 AJ5  C23  C   CR66  0   0.419   3.8108   0.4553  -0.2217
 AJ5  C25  C   CR6   0  -0.106  -0.9041  -0.4264  -0.4038
 AJ5  CL   CL  CL    0  -0.113  -0.4819  -1.9026  -1.2046
 AJ5  C27  C   CR16  0  -0.225  -2.2313  -0.0297  -0.4327
 AJ5  H1   H   HCH2  0   0.257  -6.5561   1.9108  -0.4968
 AJ5  H2   H   HCH2  0   0.246  -6.7658   1.1687   1.0834
 AJ5  H3   H   HCR6  0   0.271   0.4231   2.1802   1.2585
 AJ5  H4   H   HCR6  0   0.262   1.1607  -1.8888   1.3241
 AJ5  H5   H   HCH3  0   0.259   5.6329  -3.1759   0.6473
 AJ5  H6   H   HCH3  0   0.265   7.1790  -2.4051   1.0079
 AJ5  H7   H   HCH3  0   0.261   5.8436  -2.3035   2.1553
 AJ5  H8   H   HCR6  0   0.279   2.1605   1.7156  -0.7735
 AJ5  H9   H   HCH3  0   0.235  -7.2964  -3.3038   0.1698
 AJ5  H10  H   HCH3  0   0.207  -8.6137  -2.3403  -0.5227
 AJ5  H11  H   HCH3  0   0.207  -7.1335  -2.6184  -1.4580
 AJ5  H12  H   HCH2  0   0.221  -8.2126   0.1322  -0.6211
 AJ5  H13  H   HCH2  0   0.210  -6.8088  -0.2499  -1.6271
 AJ5  H14  H   HNH1  0   0.404  -4.7063  -0.2455   0.2911
 AJ5  H15  H   HCR6  0   0.270  -1.9139   2.9210   1.1905
 AJ5  H16  H   HCR6  0   0.268   3.5234  -2.4837   1.4424
 AJ5  H17  H   HCR6  0   0.269   7.5697  -0.3907  -0.1164
 AJ5  H18  H   HNR6  0   0.414   4.4379   2.1394  -1.2094
 AJ5  H19  H   HCR6  0   0.283  -2.9527  -0.6528  -0.9451

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
 AJ5  O20  C19  double    1.226  0.020  1.226
 AJ5  C18  C19  single    1.450  0.020  1.450
 AJ5  C18  C16  double    1.352  0.020  1.352
 AJ5  C17  C16  single    1.495  0.020  1.495
 AJ5  C19  N21  single    1.369  0.020  1.369
 AJ5  C16  C15  single    1.445  0.020  1.445
 AJ5  N21  C23  single    1.370  0.020  1.370
 AJ5  C15  C23  aromatic  1.402  0.020  1.402
 AJ5  C15  C14  aromatic  1.402  0.020  1.402
 AJ5  C23  C24  aromatic  1.397  0.020  1.397
 AJ5  C14  C13  aromatic  1.376  0.020  1.376
 AJ5  C24  C12  aromatic  1.382  0.020  1.382
 AJ5  C13  C12  aromatic  1.402  0.020  1.402
 AJ5  C12  C11  single    1.478  0.020  1.478
 AJ5  CL   C25  single    1.732  0.020  1.732
 AJ5  C11  C25  aromatic  1.394  0.020  1.394
 AJ5  C11  C10  aromatic  1.395  0.020  1.395
 AJ5  C25  C27  aromatic  1.386  0.020  1.386
 AJ5  C10  C9   aromatic  1.383  0.020  1.383
 AJ5  C27  C8   aromatic  1.390  0.020  1.390
 AJ5  C9   C8   aromatic  1.391  0.020  1.391
 AJ5  C8   C6   single    1.497  0.020  1.497
 AJ5  C6   O7   double    1.223  0.020  1.223
 AJ5  C6   N5   single    1.341  0.020  1.341
 AJ5  N5   C4   single    1.447  0.020  1.447
 AJ5  C4   C3   single    1.512  0.020  1.512
 AJ5  O2   C3   single    1.406  0.020  1.406
 AJ5  O2   C1   single    1.406  0.020  1.406
 AJ5  C4   H1   single    0.970  0.020  1.090
 AJ5  C4   H2   single    0.970  0.020  1.090
 AJ5  C10  H3   single    0.930  0.020  1.080
 AJ5  C13  H4   single    0.930  0.020  1.080
 AJ5  C17  H5   single    0.970  0.020  1.090
 AJ5  C17  H6   single    0.970  0.020  1.090
 AJ5  C17  H7   single    0.970  0.020  1.090
 AJ5  C24  H8   single    0.930  0.020  1.080
 AJ5  C1   H9   single    0.970  0.020  1.090
 AJ5  C1   H10  single    0.970  0.020  1.090
 AJ5  C1   H11  single    0.970  0.020  1.090
 AJ5  C3   H12  single    0.970  0.020  1.090
 AJ5  C3   H13  single    0.970  0.020  1.090
 AJ5  N5   H14  single    0.860  0.020  1.020
 AJ5  C9   H15  single    0.930  0.020  1.080
 AJ5  C14  H16  single    0.930  0.020  1.080
 AJ5  C18  H17  single    0.930  0.020  1.080
 AJ5  N21  H18  single    0.860  0.020  1.020
 AJ5  C27  H19  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
 AJ5  H2   C4   H1   107.26  3.000
 AJ5  H2   C4   N5   110.84  3.000
 AJ5  H1   C4   N5   109.27  3.000
 AJ5  H2   C4   C3   110.19  3.000
 AJ5  H1   C4   C3   108.62  3.000
 AJ5  N5   C4   C3   110.57  3.000
 AJ5  O7   C6   N5   123.49  3.000
 AJ5  N5   C6   C8   115.75  3.000
 AJ5  O7   C6   C8   120.76  3.000
 AJ5  C27  C8   C9   119.22  3.000
 AJ5  C9   C8   C6   118.65  3.000
 AJ5  C27  C8   C6   122.09  3.000
 AJ5  H3   C10  C11  118.81  3.000
 AJ5  H3   C10  C9   119.55  3.000
 AJ5  C11  C10  C9   121.63  3.000
 AJ5  H4   C13  C14  119.81  3.000
 AJ5  H4   C13  C12  120.13  3.000
 AJ5  C14  C13  C12  120.05  3.000
 AJ5  C23  C15  C16  118.38  3.000
 AJ5  C23  C15  C14  118.18  3.000
 AJ5  C16  C15  C14  123.45  3.000
 AJ5  H7   C17  H6   108.06  3.000
 AJ5  H7   C17  H5   107.06  3.000
 AJ5  H6   C17  H5   108.20  3.000
 AJ5  H7   C17  C16  111.04  3.000
 AJ5  H6   C17  C16  111.08  3.000
 AJ5  H5   C17  C16  111.23  3.000
 AJ5  H8   C24  C23  119.50  3.000
 AJ5  H8   C24  C12  120.24  3.000
 AJ5  C23  C24  C12  120.26  3.000
 AJ5  H11  C1   H10  107.94  3.000
 AJ5  H11  C1   H9   108.52  3.000
 AJ5  H10  C1   H9   108.44  3.000
 AJ5  H11  C1   O2   111.91  3.000
 AJ5  H10  C1   O2   111.95  3.000
 AJ5  H9   C1   O2   107.98  3.000
 AJ5  C3   O2   C1   112.84  3.000
 AJ5  H13  C3   H12  107.21  3.000
 AJ5  H13  C3   O2   110.87  3.000
 AJ5  H12  C3   O2   111.26  3.000
 AJ5  H13  C3   C4   109.79  3.000
 AJ5  H12  C3   C4   108.88  3.000
 AJ5  O2   C3   C4   108.79  3.000
 AJ5  H14  N5   C6   119.01  3.000
 AJ5  H14  N5   C4   116.57  3.000
 AJ5  C6   N5   C4   123.19  3.000
 AJ5  H15  C9   C10  119.71  3.000
 AJ5  H15  C9   C8   120.18  3.000
 AJ5  C10  C9   C8   120.11  3.000
 AJ5  C25  C11  C12  123.03  3.000
 AJ5  C25  C11  C10  117.37  3.000
 AJ5  C12  C11  C10  119.59  3.000
 AJ5  C11  C12  C24  119.30  3.000
 AJ5  C11  C12  C13  121.02  3.000
 AJ5  C24  C12  C13  119.65  3.000
 AJ5  H16  C14  C15  119.59  3.000
 AJ5  H16  C14  C13  119.10  3.000
 AJ5  C15  C14  C13  121.31  3.000
 AJ5  C18  C16  C17  121.00  3.000
 AJ5  C17  C16  C15  119.76  3.000
 AJ5  C18  C16  C15  119.24  3.000
 AJ5  H17  C18  C19  116.41  3.000
 AJ5  H17  C18  C16  120.52  3.000
 AJ5  C19  C18  C16  123.07  3.000
 AJ5  N21  C19  O20  121.06  3.000
 AJ5  N21  C19  C18  114.69  3.000
 AJ5  O20  C19  C18  124.25  3.000
 AJ5  H18  N21  C23  118.13  3.000
 AJ5  H18  N21  C19  116.63  3.000
 AJ5  C23  N21  C19  125.24  3.000
 AJ5  N21  C23  C24  120.07  3.000
 AJ5  C24  C23  C15  120.55  3.000
 AJ5  N21  C23  C15  119.39  3.000
 AJ5  C27  C25  CL   117.90  3.000
 AJ5  C27  C25  C11  121.68  3.000
 AJ5  CL   C25  C11  120.38  3.000
 AJ5  H19  C27  C25  118.92  3.000
 AJ5  H19  C27  C8   121.08  3.000
 AJ5  C25  C27  C8   119.97  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
 AJ5  CONST_01  C11  C25  C27  C8     0.00   0.0  0
 AJ5  CONST_02  C11  C10  C9   C8     0.00   0.0  0
 AJ5  CONST_05  C27  C25  C11  C10    0.00   0.0  0
 AJ5  CONST_06  C27  C8   C9   C10    0.00   0.0  0
 AJ5  CONST_07  C23  C15  C14  C13    0.00   0.0  0
 AJ5  CONST_08  C23  C24  C12  C13    0.00   0.0  0
 AJ5  CONST_10  C12  C24  C23  C15    0.00   0.0  0
 AJ5  CONST_11  C12  C13  C14  C15    0.00   0.0  0
 AJ5  CONST_12  C14  C15  C23  C24    0.00   0.0  0
 AJ5  CONST_13  C14  C13  C12  C24    0.00   0.0  0
 AJ5  CONST_15  C12  C11  C10  C9   180.00   0.0  0
 AJ5  CONST_16  C25  C11  C10  C9     0.00   0.0  0
 AJ5  CONST_17  C25  C27  C8   C9     0.00   0.0  0
 AJ5  CONST_18  C23  C24  C12  C11  180.00   0.0  0
 AJ5  CONST_19  C14  C13  C12  C11  180.00   0.0  0
 AJ5  CONST_20  C27  C25  C11  C12  180.00   0.0  0
 AJ5  CONST_21  C23  N21  C19  C18    0.00   0.0  0
 AJ5  CONST_22  C25  C27  C8   C6   180.00   0.0  0
 AJ5  CONST_23  C10  C9   C8   C6   180.00   0.0  0
 AJ5  CONST_24  CL   C25  C27  C8   180.00   0.0  0
 AJ5  CONST_25  CL   C25  C11  C10  180.00   0.0  0
 AJ5  CONST_26  CL   C25  C11  C12    0.00   0.0  0
 AJ5  CONST_27  C23  N21  C19  O20  180.00   0.0  0
 AJ5  CONST_28  H3   C10  C9   C8   180.00   0.0  0
 AJ5  CONST_29  H8   C24  C12  C13  180.00   0.0  0
 AJ5  CONST_30  H4   C13  C14  C15  180.00   0.0  0
 AJ5  CONST_31  H19  C27  C8   C9   180.00   0.0  0
 AJ5  CONST_32  H15  C9   C10  C11  180.00   0.0  0
 AJ5  CONST_33  H16  C14  C13  C12  180.00   0.0  0
 AJ5  CONST_34  H18  N21  C19  C18  180.00   0.0  0
 AJ5  CONST_35  C8   C6   N5   C4   180.00   0.0  0
 AJ5  CONST_36  H14  N5   C6   C8     0.00   0.0  0
 AJ5  CONST_37  O7   C6   N5   C4     0.00   0.0  0
 AJ5  Var_01    C27  C8   C6   N5    29.57  30.0  2
 AJ5  Var_02    H5   C17  C16  C15   57.25  30.0  3
 AJ5  Var_03    C3   C4   N5   C6   153.52  30.0  3
 AJ5  Var_04    N5   C4   C3   O2    60.41  30.0  1
 AJ5  Var_05    H12  C3   O2   C1    64.56  30.0  3
 AJ5  Var_06    H9   C1   O2   C3   178.92  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
 AJ5  plan-1  C6   0.020
 AJ5  plan-1  C8   0.020
 AJ5  plan-1  C10  0.020
 AJ5  plan-1  C9   0.020
 AJ5  plan-1  C11  0.020
 AJ5  plan-1  C12  0.020
 AJ5  plan-1  C25  0.020
 AJ5  plan-1  CL   0.020
 AJ5  plan-1  C27  0.020
 AJ5  plan-1  H3   0.020
 AJ5  plan-1  H15  0.020
 AJ5  plan-1  H19  0.020
 AJ5  plan-2  C13  0.020
 AJ5  plan-2  C15  0.020
 AJ5  plan-2  C17  0.020
 AJ5  plan-2  C24  0.020
 AJ5  plan-2  C11  0.020
 AJ5  plan-2  C12  0.020
 AJ5  plan-2  C14  0.020
 AJ5  plan-2  C16  0.020
 AJ5  plan-2  C18  0.020
 AJ5  plan-2  C19  0.020
 AJ5  plan-2  O20  0.020
 AJ5  plan-2  N21  0.020
 AJ5  plan-2  C23  0.020
 AJ5  plan-2  H4   0.020
 AJ5  plan-2  H8   0.020
 AJ5  plan-2  H16  0.020
 AJ5  plan-2  H17  0.020
 AJ5  plan-2  H18  0.020
 AJ5  plan-3  C4   0.020
 AJ5  plan-3  C6   0.020
 AJ5  plan-3  C8   0.020
 AJ5  plan-3  N5   0.020
 AJ5  plan-3  O7   0.020
 AJ5  plan-3  H14  0.020

