# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 17 05:26:35 2020
#   Inital geometry file: a 88 line input string
#   Ligand name: 6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1~{H}-quinolin-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: FC(F)(F)c1ccc(cc1)c2ccc3NC(=O)CCc3c2
#
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
 MZK  MZK  6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1~{H}-quinolin-2-one  ligand  33  21  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_MZK
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
 MZK  C1   C  CR66  0   0.087   2.9194   0.6220  -0.0842
 MZK  C2   C  C     0  -0.489   3.8468   1.7981  -0.0182
 MZK  C3   C  CR66  0   0.359   3.4843  -0.6437  -0.2517
 MZK  C4   C  C     0  -0.595   5.1484   1.4149   0.6742
 MZK  C5   C  CR16  0  -0.397   1.5416   0.7369  -0.0176
 MZK  C9   C  CR6   0   0.104  -0.7629  -0.2271  -0.0759
 MZK  C10  C  CR16  0  -0.321   1.2928  -1.6255  -0.3059
 MZK  C8   C  CR16  0  -0.306   2.6685  -1.7638  -0.3637
 MZK  C7   C  CR6   0   0.508   5.7633   0.1651   0.0979
 MZK  C6   C  CR6   0   0.096   0.7029  -0.3740  -0.1296
 MZK  O1   O  O     0  -0.465   6.9636  -0.0313   0.0396
 MZK  N1   N  NR16  0  -0.732   4.8697  -0.7692  -0.3267
 MZK  C12  C  CR16  0  -0.302  -1.3917   0.8965  -0.6131
 MZK  C13  C  CR6   0  -0.213  -3.5512   0.0417   0.0013
 MZK  C14  C  CR16  0  -0.254  -2.9403  -1.0836   0.5452
 MZK  C15  C  CR16  0  -0.263  -2.7694   1.0346  -0.5746
 MZK  C16  C  CT    0   1.051  -5.0360   0.1861   0.0891
 MZK  C11  C  CR16  0  -0.304  -1.5637  -1.2124   0.5061
 MZK  F1   F  F     0  -0.305  -5.5163   1.0851  -0.7762
 MZK  F2   F  F     0  -0.311  -5.6699  -0.9692  -0.1530
 MZK  F3   F  F     0  -0.316  -5.4240   0.5816   1.3126
 MZK  H1   H  H     0   0.265   4.0614   2.1454  -1.0343
 MZK  H2   H  H     0   0.270   3.3774   2.6324   0.5028
 MZK  H3   H  H     0   0.281   5.8795   2.2198   0.6184
 MZK  H4   H  H     0   0.283   4.9626   1.2235   1.7369
 MZK  H5   H  HCR6  0   0.254   1.1154   1.7217   0.1375
 MZK  H6   H  HCR6  0   0.260   0.6755  -2.5077  -0.4175
 MZK  H7   H  HCR6  0   0.272   3.1071  -2.7440  -0.5044
 MZK  H8   H  HNR6  0   0.407   5.2476  -1.6562  -0.6304
 MZK  H9   H  HCR6  0   0.265  -0.8049   1.6702  -1.0907
 MZK  H10  H  HCR6  0   0.275  -3.5257  -1.8673   1.0083
 MZK  H11  H  HCR6  0   0.273  -3.2173   1.9176  -1.0093
 MZK  H12  H  HCR6  0   0.265  -1.1090  -2.0869   0.9527

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
 MZK  F2   C16  single    1.340  0.020  1.340
 MZK  F1   C16  single    1.337  0.020  1.337
 MZK  C16  C13  single    1.494  0.020  1.494
 MZK  C16  F3   single    1.343  0.020  1.343
 MZK  C15  C13  aromatic  1.389  0.020  1.389
 MZK  C15  C12  aromatic  1.385  0.020  1.385
 MZK  C13  C14  aromatic  1.391  0.020  1.391
 MZK  C12  C9   aromatic  1.395  0.020  1.395
 MZK  C14  C11  aromatic  1.383  0.020  1.383
 MZK  C9   C11  aromatic  1.397  0.020  1.397
 MZK  C9   C6   single    1.474  0.020  1.474
 MZK  C5   C6   aromatic  1.396  0.020  1.396
 MZK  C5   C1   aromatic  1.384  0.020  1.384
 MZK  C6   C10  aromatic  1.395  0.020  1.395
 MZK  C2   C1   single    1.499  0.020  1.499
 MZK  C2   C4   single    1.523  0.020  1.523
 MZK  C1   C3   aromatic  1.396  0.020  1.396
 MZK  C10  C8   aromatic  1.384  0.020  1.384
 MZK  C8   C3   aromatic  1.390  0.020  1.390
 MZK  C3   N1   single    1.393  0.020  1.393
 MZK  N1   C7   single    1.361  0.020  1.361
 MZK  C4   C7   single    1.507  0.020  1.507
 MZK  C7   O1   double    1.218  0.020  1.218
 MZK  C2   H1   single    0.970  0.020  1.090
 MZK  C2   H2   single    0.970  0.020  1.090
 MZK  C4   H3   single    0.970  0.020  1.090
 MZK  C4   H4   single    0.970  0.020  1.090
 MZK  C5   H5   single    0.930  0.020  1.080
 MZK  C10  H6   single    0.930  0.020  1.080
 MZK  C8   H7   single    0.930  0.020  1.080
 MZK  N1   H8   single    0.860  0.020  1.020
 MZK  C12  H9   single    0.930  0.020  1.080
 MZK  C14  H10  single    0.930  0.020  1.080
 MZK  C15  H11  single    0.930  0.020  1.080
 MZK  C11  H12  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
 MZK  C5   C1   C3   118.94  3.000
 MZK  C3   C1   C2   117.79  3.000
 MZK  C5   C1   C2   123.26  3.000
 MZK  H2   C2   H1   106.57  3.000
 MZK  H2   C2   C4   110.08  3.000
 MZK  H1   C2   C4   109.52  3.000
 MZK  H2   C2   C1   110.80  3.000
 MZK  H1   C2   C1   109.21  3.000
 MZK  C4   C2   C1   110.56  3.000
 MZK  N1   C3   C8   120.45  3.000
 MZK  N1   C3   C1   119.37  3.000
 MZK  C8   C3   C1   120.17  3.000
 MZK  H4   C4   H3   107.02  3.000
 MZK  H4   C4   C7   107.17  3.000
 MZK  H3   C4   C7   108.63  3.000
 MZK  H4   C4   C2   109.87  3.000
 MZK  H3   C4   C2   111.37  3.000
 MZK  C7   C4   C2   112.55  3.000
 MZK  H5   C5   C6   119.86  3.000
 MZK  H5   C5   C1   118.27  3.000
 MZK  C6   C5   C1   121.86  3.000
 MZK  C11  C9   C12  118.05  3.000
 MZK  C11  C9   C6   121.00  3.000
 MZK  C12  C9   C6   120.96  3.000
 MZK  H6   C10  C6   120.20  3.000
 MZK  H6   C10  C8   118.77  3.000
 MZK  C6   C10  C8   121.02  3.000
 MZK  H7   C8   C10  119.89  3.000
 MZK  H7   C8   C3   120.13  3.000
 MZK  C10  C8   C3   119.97  3.000
 MZK  N1   C7   O1   121.44  3.000
 MZK  O1   C7   C4   123.65  3.000
 MZK  N1   C7   C4   114.88  3.000
 MZK  C10  C6   C9   120.97  3.000
 MZK  C10  C6   C5   118.03  3.000
 MZK  C9   C6   C5   121.00  3.000
 MZK  H8   N1   C7   116.79  3.000
 MZK  H8   N1   C3   117.84  3.000
 MZK  C7   N1   C3   125.06  3.000
 MZK  H9   C12  C15  118.70  3.000
 MZK  H9   C12  C9   120.09  3.000
 MZK  C15  C12  C9   121.19  3.000
 MZK  C16  C13  C15  120.97  3.000
 MZK  C15  C13  C14  119.56  3.000
 MZK  C16  C13  C14  119.44  3.000
 MZK  H10  C14  C11  118.88  3.000
 MZK  H10  C14  C13  121.03  3.000
 MZK  C11  C14  C13  120.09  3.000
 MZK  H11  C15  C13  121.16  3.000
 MZK  H11  C15  C12  118.83  3.000
 MZK  C13  C15  C12  120.01  3.000
 MZK  F3   C16  F2   106.37  3.000
 MZK  F3   C16  F1   106.73  3.000
 MZK  F2   C16  F1   107.03  3.000
 MZK  F3   C16  C13  111.66  3.000
 MZK  F1   C16  C13  112.57  3.000
 MZK  F2   C16  C13  112.09  3.000
 MZK  H12  C11  C14  118.81  3.000
 MZK  H12  C11  C9   120.08  3.000
 MZK  C14  C11  C9   121.11  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
 MZK  CONST_01  C9   C6   C5   C1   180.00   0.0  0
 MZK  CONST_02  C10  C6   C5   C1     0.00   0.0  0
 MZK  CONST_03  C10  C8   C3   C1     0.00   0.0  0
 MZK  CONST_04  C6   C5   C1   C3     0.00   0.0  0
 MZK  CONST_05  C6   C10  C8   C3     0.00   0.0  0
 MZK  CONST_08  C8   C10  C6   C5     0.00   0.0  0
 MZK  CONST_09  C8   C3   C1   C5     0.00   0.0  0
 MZK  CONST_10  C13  C15  C12  C9     0.00   0.0  0
 MZK  CONST_11  C13  C14  C11  C9     0.00   0.0  0
 MZK  CONST_12  C8   C10  C6   C9   180.00   0.0  0
 MZK  CONST_15  C15  C12  C9   C6   180.00   0.0  0
 MZK  CONST_16  C14  C11  C9   C6   180.00   0.0  0
 MZK  CONST_17  C14  C13  C15  C12    0.00   0.0  0
 MZK  CONST_18  C14  C11  C9   C12    0.00   0.0  0
 MZK  CONST_19  C11  C14  C13  C15    0.00   0.0  0
 MZK  CONST_20  C11  C9   C12  C15    0.00   0.0  0
 MZK  CONST_21  C4   C7   N1   C3     0.00   0.0  0
 MZK  CONST_22  C16  C13  C15  C12  180.00   0.0  0
 MZK  CONST_23  C11  C14  C13  C16  180.00   0.0  0
 MZK  CONST_24  O1   C7   N1   C3   180.00   0.0  0
 MZK  CONST_25  H7   C8   C3   C1   180.00   0.0  0
 MZK  CONST_26  H5   C5   C1   C2     0.00   0.0  0
 MZK  CONST_27  H6   C10  C8   C3   180.00   0.0  0
 MZK  CONST_28  H11  C15  C12  C9   180.00   0.0  0
 MZK  CONST_29  H10  C14  C11  C9   180.00   0.0  0
 MZK  CONST_30  H9   C12  C9   C6     0.00   0.0  0
 MZK  CONST_31  H12  C11  C9   C6     0.00   0.0  0
 MZK  CONST_32  H8   N1   C7   C4   180.00   0.0  0
 MZK  Var_01    C7   C4   C2   C1    50.54  30.0  1
 MZK  Var_02    C7   N1   C3   C1    18.64  30.0  1
 MZK  Var_03    N1   C7   C4   C2   -34.38  30.0  1
 MZK  Var_04    C4   C2   C1   C3   -34.45  30.0  1
 MZK  Var_05    F2   C16  C13  C14  -41.55  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
 MZK  plan-1  C9   0.020
 MZK  plan-1  C6   0.020
 MZK  plan-1  C12  0.020
 MZK  plan-1  C13  0.020
 MZK  plan-1  C14  0.020
 MZK  plan-1  C15  0.020
 MZK  plan-1  C16  0.020
 MZK  plan-1  C11  0.020
 MZK  plan-1  H9   0.020
 MZK  plan-1  H10  0.020
 MZK  plan-1  H11  0.020
 MZK  plan-1  H12  0.020
 MZK  plan-2  C1   0.020
 MZK  plan-2  C2   0.020
 MZK  plan-2  C3   0.020
 MZK  plan-2  C5   0.020
 MZK  plan-2  C9   0.020
 MZK  plan-2  C10  0.020
 MZK  plan-2  C8   0.020
 MZK  plan-2  C6   0.020
 MZK  plan-2  N1   0.020
 MZK  plan-2  H5   0.020
 MZK  plan-2  H6   0.020
 MZK  plan-2  H7   0.020
 MZK  plan-3  C3   0.020
 MZK  plan-3  C4   0.020
 MZK  plan-3  C7   0.020
 MZK  plan-3  O1   0.020
 MZK  plan-3  N1   0.020
 MZK  plan-3  H8   0.020

