# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 19:02:44 2020
#   Inital geometry file: a 92 line input string
#   Ligand name: 7-(4-amino-2-chlorophenyl)-4-methylquinolin-2(1H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1=CC(=O)Nc2cc(ccc12)c3ccc(N)cc3Cl
#
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
 AJ6  AJ6  7-(4-amino-2-chlorophenyl)-4-methylquinolin-2(1H)-one  ligand  33  20  .  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_AJ6
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
 AJ6  C4   C   CR6   0   0.527   4.1709   1.3736  -0.5369
 AJ6  C8   C   CR66  0   0.418   1.9064   0.5843  -0.1272
 AJ6  C10  C   CR6   0   0.065  -0.3849  -0.0947   0.2236
 AJ6  C13  C   CR16  0  -0.306  -3.6311   1.7342   0.8214
 AJ6  C17  C   CR6   0  -0.114  -2.7838  -0.5536  -0.4578
 AJ6  C20  C   CR16  0  -0.328   1.4251  -1.5811   0.7990
 AJ6  C21  C   CR66  0  -0.022   2.3730  -0.6401   0.3729
 AJ6  C2   C   CR6   0   0.258   3.7985  -0.8638   0.4242
 AJ6  C3   C   CR16  0  -0.533   4.6358   0.1041  -0.0137
 AJ6  O5   O   O     0  -0.499   4.9102   2.2655  -0.9392
 AJ6  N6   N   NR16  0  -0.762   2.8100   1.5222  -0.5538
 AJ6  C9   C   CR16  0  -0.372   0.5365   0.8478  -0.1982
 AJ6  C11  C   CR6   0   0.121  -1.8248   0.2281   0.1853
 AJ6  C12  C   CR16  0  -0.303  -2.2968   1.3827   0.8153
 AJ6  C14  C   CR6   0   0.308  -4.5792   0.9296   0.1757
 AJ6  N15  N   NH2   0  -0.859  -5.8999   1.2865   0.1298
 AJ6  C16  C   CR16  0  -0.270  -4.1273  -0.2257  -0.4725
 AJ6  C19  C   CR16  0  -0.284   0.0765  -1.3214   0.7278
 AJ6  H1   H   HCR6  0   0.265  -3.9465   2.6359   1.3317
 AJ6  H2   H   HCR6  0   0.265   1.7569  -2.5295   1.1996
 AJ6  H3   H   HCH3  0   0.258   3.9546  -3.0041   0.3843
 AJ6  H4   H   HCH3  0   0.265   5.4145  -2.1779   0.9282
 AJ6  H5   H   HCH3  0   0.259   4.0150  -2.3079   1.9947
 AJ6  H6   H   HCR6  0   0.267   5.7082  -0.0412   0.0140
 AJ6  H7   H   HNR6  0   0.413   2.4542   2.3977  -0.9143
 AJ6  H8   H   HCR6  0   0.273   0.1996   1.7956  -0.6010
 AJ6  H9   H   HCR6  0   0.261  -1.5896   2.0162   1.3365
 AJ6  H10  H   HNH2  0   0.387  -6.5658   0.5544  -0.0553
 AJ6  H11  H   HNH2  0   0.387  -6.2171   1.9355   0.8311
 AJ6  H12  H   HCR6  0   0.279  -4.8308  -0.8600  -0.9967
 AJ6  H13  H   HCR6  0   0.256  -0.6291  -2.0603   1.0820
 AJ6  C1   C   CH3   0  -0.748   4.3274  -2.1555   0.9602
 AJ6  CL   CL  CL    0  -0.131  -2.3063  -1.9766  -1.3325

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
 AJ6  N15  C14  single    1.369  0.020  1.369
 AJ6  C14  C16  aromatic  1.400  0.020  1.400
 AJ6  C14  C13  aromatic  1.401  0.020  1.401
 AJ6  C16  C17  aromatic  1.383  0.020  1.383
 AJ6  C13  C12  aromatic  1.380  0.020  1.380
 AJ6  C17  C11  aromatic  1.394  0.020  1.394
 AJ6  C17  CL   single    1.737  0.020  1.737
 AJ6  C12  C11  aromatic  1.397  0.020  1.397
 AJ6  C11  C10  single    1.476  0.020  1.476
 AJ6  C10  C19  aromatic  1.404  0.020  1.404
 AJ6  C10  C9   aromatic  1.384  0.020  1.384
 AJ6  C19  C20  aromatic  1.375  0.020  1.375
 AJ6  C9   C8   aromatic  1.397  0.020  1.397
 AJ6  C20  C21  aromatic  1.402  0.020  1.402
 AJ6  C8   C21  aromatic  1.402  0.020  1.402
 AJ6  C8   N6   single    1.370  0.020  1.370
 AJ6  C21  C2   single    1.444  0.020  1.444
 AJ6  N6   C4   single    1.369  0.020  1.369
 AJ6  C2   C1   single    1.495  0.020  1.495
 AJ6  C2   C3   double    1.353  0.020  1.353
 AJ6  C4   C3   single    1.450  0.020  1.450
 AJ6  C4   O5   double    1.226  0.020  1.226
 AJ6  C13  H1   single    0.930  0.020  1.080
 AJ6  C20  H2   single    0.930  0.020  1.080
 AJ6  C1   H3   single    0.970  0.020  1.090
 AJ6  C1   H4   single    0.970  0.020  1.090
 AJ6  C1   H5   single    0.970  0.020  1.090
 AJ6  C3   H6   single    0.930  0.020  1.080
 AJ6  N6   H7   single    0.860  0.020  1.020
 AJ6  C9   H8   single    0.930  0.020  1.080
 AJ6  C12  H9   single    0.930  0.020  1.080
 AJ6  N15  H10  single    0.890  0.020  1.040
 AJ6  N15  H11  single    0.890  0.020  1.040
 AJ6  C16  H12  single    0.930  0.020  1.080
 AJ6  C19  H13  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
 AJ6  N6   C4   O5   121.08  3.000
 AJ6  O5   C4   C3   124.19  3.000
 AJ6  N6   C4   C3   114.73  3.000
 AJ6  C9   C8   N6   120.11  3.000
 AJ6  N6   C8   C21  119.28  3.000
 AJ6  C9   C8   C21  120.60  3.000
 AJ6  C19  C10  C11  121.39  3.000
 AJ6  C19  C10  C9   119.05  3.000
 AJ6  C11  C10  C9   119.51  3.000
 AJ6  H1   C13  C14  119.88  3.000
 AJ6  H1   C13  C12  119.72  3.000
 AJ6  C14  C13  C12  120.40  3.000
 AJ6  CL   C17  C16  117.12  3.000
 AJ6  CL   C17  C11  120.16  3.000
 AJ6  C16  C17  C11  122.69  3.000
 AJ6  H2   C20  C19  119.05  3.000
 AJ6  H2   C20  C21  119.58  3.000
 AJ6  C19  C20  C21  121.37  3.000
 AJ6  C2   C21  C20  123.55  3.000
 AJ6  C2   C21  C8   118.45  3.000
 AJ6  C20  C21  C8   118.00  3.000
 AJ6  C3   C2   C1   121.01  3.000
 AJ6  C3   C2   C21  119.26  3.000
 AJ6  C1   C2   C21  119.73  3.000
 AJ6  H6   C3   C2   120.59  3.000
 AJ6  H6   C3   C4   116.39  3.000
 AJ6  C2   C3   C4   123.02  3.000
 AJ6  H7   N6   C8   118.13  3.000
 AJ6  H7   N6   C4   116.61  3.000
 AJ6  C8   N6   C4   125.26  3.000
 AJ6  H8   C9   C10  120.14  3.000
 AJ6  H8   C9   C8   119.26  3.000
 AJ6  C10  C9   C8   120.60  3.000
 AJ6  C12  C11  C17  116.03  3.000
 AJ6  C12  C11  C10  119.89  3.000
 AJ6  C17  C11  C10  124.08  3.000
 AJ6  H9   C12  C11  118.67  3.000
 AJ6  H9   C12  C13  118.70  3.000
 AJ6  C11  C12  C13  122.62  3.000
 AJ6  C16  C14  N15  120.74  3.000
 AJ6  C16  C14  C13  117.97  3.000
 AJ6  N15  C14  C13  121.24  3.000
 AJ6  H11  N15  H10  112.86  3.000
 AJ6  H11  N15  C14  116.66  3.000
 AJ6  H10  N15  C14  117.04  3.000
 AJ6  H12  C16  C14  119.87  3.000
 AJ6  H12  C16  C17  119.84  3.000
 AJ6  C14  C16  C17  120.29  3.000
 AJ6  H13  C19  C20  119.60  3.000
 AJ6  H13  C19  C10  120.01  3.000
 AJ6  C20  C19  C10  120.38  3.000
 AJ6  H5   C1   H4   108.12  3.000
 AJ6  H5   C1   H3   107.09  3.000
 AJ6  H4   C1   H3   108.05  3.000
 AJ6  H5   C1   C2   111.06  3.000
 AJ6  H4   C1   C2   111.15  3.000
 AJ6  H3   C1   C2   111.21  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
 AJ6  CONST_01  C11  C10  C9   C8   180.00   0.0  0
 AJ6  CONST_02  C19  C10  C9   C8     0.00   0.0  0
 AJ6  CONST_03  C19  C20  C21  C8     0.00   0.0  0
 AJ6  CONST_04  C16  C17  C11  C10  180.00   0.0  0
 AJ6  CONST_05  C13  C12  C11  C10  180.00   0.0  0
 AJ6  CONST_06  C21  C20  C19  C10    0.00   0.0  0
 AJ6  CONST_07  C21  C8   C9   C10    0.00   0.0  0
 AJ6  CONST_08  C17  C16  C14  C13    0.00   0.0  0
 AJ6  CONST_09  C17  C11  C12  C13    0.00   0.0  0
 AJ6  CONST_12  C11  C10  C19  C20  180.00   0.0  0
 AJ6  CONST_13  C9   C10  C19  C20    0.00   0.0  0
 AJ6  CONST_14  C9   C8   C21  C20    0.00   0.0  0
 AJ6  CONST_16  C14  C16  C17  C11    0.00   0.0  0
 AJ6  CONST_17  C14  C13  C12  C11    0.00   0.0  0
 AJ6  CONST_18  C16  C14  C13  C12    0.00   0.0  0
 AJ6  CONST_19  C16  C17  C11  C12    0.00   0.0  0
 AJ6  CONST_21  C3   C4   N6   C8     0.00   0.0  0
 AJ6  CONST_22  CL   C17  C11  C10    0.00   0.0  0
 AJ6  CONST_23  N15  C14  C16  C17  180.00   0.0  0
 AJ6  CONST_24  N15  C14  C13  C12  180.00   0.0  0
 AJ6  CONST_25  CL   C17  C11  C12  180.00   0.0  0
 AJ6  CONST_26  CL   C17  C16  C14  180.00   0.0  0
 AJ6  CONST_27  O5   C4   N6   C8   180.00   0.0  0
 AJ6  CONST_28  H2   C20  C21  C8   180.00   0.0  0
 AJ6  CONST_29  H9   C12  C11  C10    0.00   0.0  0
 AJ6  CONST_30  H12  C16  C14  C13  180.00   0.0  0
 AJ6  CONST_31  H13  C19  C20  C21  180.00   0.0  0
 AJ6  CONST_32  H8   C9   C8   C21  180.00   0.0  0
 AJ6  CONST_33  H1   C13  C12  C11  180.00   0.0  0
 AJ6  CONST_34  H7   N6   C4   C3   180.00   0.0  0
 AJ6  Var_01    H3   C1   C2   C21   59.17  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
 AJ6  plan-1  C10  0.020
 AJ6  plan-1  C13  0.020
 AJ6  plan-1  C17  0.020
 AJ6  plan-1  C11  0.020
 AJ6  plan-1  C12  0.020
 AJ6  plan-1  C14  0.020
 AJ6  plan-1  N15  0.020
 AJ6  plan-1  C16  0.020
 AJ6  plan-1  H1   0.020
 AJ6  plan-1  H9   0.020
 AJ6  plan-1  H12  0.020
 AJ6  plan-1  CL   0.020
 AJ6  plan-2  C4   0.020
 AJ6  plan-2  C8   0.020
 AJ6  plan-2  C10  0.020
 AJ6  plan-2  C20  0.020
 AJ6  plan-2  C21  0.020
 AJ6  plan-2  C2   0.020
 AJ6  plan-2  C3   0.020
 AJ6  plan-2  O5   0.020
 AJ6  plan-2  N6   0.020
 AJ6  plan-2  C9   0.020
 AJ6  plan-2  C11  0.020
 AJ6  plan-2  C19  0.020
 AJ6  plan-2  H2   0.020
 AJ6  plan-2  H6   0.020
 AJ6  plan-2  H7   0.020
 AJ6  plan-2  H8   0.020
 AJ6  plan-2  H13  0.020
 AJ6  plan-2  C1   0.020
 AJ6  plan-3  C14  0.020
 AJ6  plan-3  N15  0.020
 AJ6  plan-3  H10  0.020
 AJ6  plan-3  H11  0.020

