# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 04:46:01 2020
#   Inital geometry file: a 141 line input string
#   Ligand name: [2,4-bis(oxidanyl)phenyl]-[(2~{S})-2-methyl-6-(3-methylquinolin-2-yl)-3,4-dihydro-2~{H}-quinolin-1-yl]methanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H]1CCc2cc(ccc2N1C(=O)c3ccc(O)cc3O)c4nc5ccccc5cc4C
#
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
 7FV  7FV  '[2,4-bis(oxidanyl)phenyl]-[(2~{S})-2-methyl-6-(3-methylquinolin-2-yl)-3,4-dihydro-2~{H}-quinolin-1-yl]methanone'  ligand  56  32  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_7FV
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
 7FV  C1   C  CR6   0   0.381  -3.0948  -3.2185   1.9218
 7FV  C2   C  CR16  0  -0.435  -3.7626  -3.4182   0.7221
 7FV  C3   C  CR6   0   0.376  -3.9591  -2.3549  -0.1528
 7FV  C4   C  CR6   0  -0.229  -3.4370  -1.0779   0.1507
 7FV  C5   C  CR16  0  -0.221  -2.7997  -0.9061   1.3839
 7FV  C6   C  CR16  0  -0.398  -2.6265  -1.9442   2.2680
 7FV  O7   O  OH1   0  -0.618  -2.9373  -4.2765   2.7266
 7FV  O8   O  OH1   0  -0.629  -4.6429  -2.5948  -1.2722
 7FV  C9   C  C     0   0.550  -3.6330   0.0275  -0.7999
 7FV  O10  O  O     0  -0.484  -4.5144  -0.0436  -1.6570
 7FV  N11  N  NT    0  -0.587  -2.8250   1.1363  -0.6921
 7FV  C12  C  CH1   0  -0.089  -3.3155   2.5222  -0.8488
 7FV  C13  C  CH2   0  -0.439  -2.8623   3.2761   0.4014
 7FV  C14  C  CH2   0  -0.491  -1.3481   3.3133   0.5166
 7FV  C15  C  CH3   0  -0.687  -4.8180   2.6731  -1.0163
 7FV  C16  C  CR6   0   0.275  -1.4367   0.9967  -0.4991
 7FV  C17  C  CR6   0   0.078  -0.7020   2.0224   0.0978
 7FV  C18  C  CR16  0  -0.353   0.6693   1.8562   0.2649
 7FV  C19  C  CR6   0   0.059   1.3366   0.7134  -0.1529
 7FV  C20  C  CR16  0  -0.302   0.5943  -0.2776  -0.7972
 7FV  C21  C  CR16  0  -0.266  -0.7653  -0.1358  -0.9727
 7FV  C22  C  CR6   0   0.155   2.8033   0.5649  -0.0139
 7FV  N23  N  N     0  -0.451   3.4257   0.1373  -1.0851
 7FV  C24  C  CR16  0  -0.237   4.8383   0.6930   1.2281
 7FV  C25  C  CR6   0   0.041   3.4774   0.8435   1.2171
 7FV  C26  C  CR66  0   0.099   5.5364   0.2713   0.0785
 7FV  C27  C  CR66  0   0.192   4.7666  -0.0172  -1.0712
 7FV  C28  C  CR16  0  -0.301   5.4186  -0.4712  -2.2407
 7FV  C29  C  CR16  0  -0.261   6.7794  -0.6179  -2.2568
 7FV  C30  C  CR16  0  -0.257   7.5480  -0.3220  -1.1104
 7FV  C31  C  CR16  0  -0.317   6.9392   0.1115   0.0364
 7FV  C32  C  CH3   0  -0.748   2.7550   1.2334   2.4734
 7FV  H1   H  HCR6  0   0.275  -4.1512  -4.3974   0.4702
 7FV  H2   H  HCR6  0   0.272  -2.4372   0.0730   1.6653
 7FV  H3   H  HCR6  0   0.276  -2.1348  -1.7757   3.2182
 7FV  H4   H  HOH1  0   0.481  -2.4710  -4.0233   3.5317
 7FV  H5   H  HOH1  0   0.477  -4.8092  -1.7284  -1.7028
 7FV  H6   H  HCH1  0   0.248  -2.8220   2.9547  -1.7264
 7FV  H7   H  HCH2  0   0.248  -3.2509   4.2950   0.3718
 7FV  H8   H  HCH2  0   0.237  -3.3078   2.7891   1.2738
 7FV  H9   H  HCH2  0   0.255  -0.9546   4.1150  -0.1152
 7FV  H10  H  HCH2  0   0.260  -1.0521   3.5638   1.5377
 7FV  H11  H  HCH3  0   0.228  -5.3684   2.2313  -0.1844
 7FV  H12  H  HCH3  0   0.243  -5.0367   3.7411  -1.0198
 7FV  H13  H  HCH3  0   0.253  -5.1924   2.2564  -1.9458
 7FV  H14  H  HCR6  0   0.252   1.2232   2.6693   0.7199
 7FV  H15  H  HCR6  0   0.252   1.0891  -1.1632  -1.1732
 7FV  H16  H  HCR6  0   0.267  -1.3065  -0.9140  -1.4938
 7FV  H17  H  HCR6  0   0.262   5.3944   0.8853   2.1391
 7FV  H18  H  HCR6  0   0.258   4.8205  -0.6964  -3.1147
 7FV  H19  H  HCR6  0   0.262   7.2745  -0.9638  -3.1546
 7FV  H20  H  HCR6  0   0.262   8.6229  -0.4410  -1.1430
 7FV  H21  H  HCR6  0   0.260   7.5240   0.3375   0.9199
 7FV  H22  H  HCH3  0   0.253   2.4510   2.2805   2.4683
 7FV  H23  H  HCH3  0   0.251   1.8543   0.6390   2.6260
 7FV  H24  H  HCH3  0   0.257   3.4030   1.0906   3.3374

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
 7FV  C31  C30  aromatic  1.369  0.020  1.369
 7FV  C31  C26  aromatic  1.412  0.020  1.412
 7FV  C24  C26  aromatic  1.410  0.020  1.410
 7FV  C24  C25  aromatic  1.369  0.020  1.369
 7FV  C32  C25  single    1.501  0.020  1.501
 7FV  C30  C29  aromatic  1.412  0.020  1.412
 7FV  C26  C27  aromatic  1.413  0.020  1.413
 7FV  C25  C22  aromatic  1.431  0.020  1.431
 7FV  C29  C28  aromatic  1.369  0.020  1.369
 7FV  C27  C28  aromatic  1.414  0.020  1.414
 7FV  C27  N23  aromatic  1.350  0.020  1.350
 7FV  C22  N23  aromatic  1.311  0.020  1.311
 7FV  C22  C19  single    1.481  0.020  1.481
 7FV  C14  C17  single    1.503  0.020  1.503
 7FV  C14  C13  single    1.519  0.020  1.519
 7FV  C18  C19  aromatic  1.388  0.020  1.388
 7FV  C18  C17  aromatic  1.391  0.020  1.391
 7FV  C19  C20  aromatic  1.396  0.020  1.396
 7FV  C17  C16  aromatic  1.396  0.020  1.396
 7FV  C13  C12  single    1.529  0.020  1.529
 7FV  C6   C5   aromatic  1.375  0.020  1.375
 7FV  C6   C1   aromatic  1.401  0.020  1.401
 7FV  C5   C4   aromatic  1.399  0.020  1.399
 7FV  C20  C21  aromatic  1.378  0.020  1.378
 7FV  C16  N11  single    1.409  0.020  1.409
 7FV  C16  C21  aromatic  1.399  0.020  1.399
 7FV  O7   C1   single    1.339  0.020  1.339
 7FV  N11  C12  single    1.478  0.020  1.478
 7FV  N11  C9   single    1.376  0.020  1.376
 7FV  C1   C2   aromatic  1.388  0.020  1.388
 7FV  C12  C15  single    1.519  0.020  1.519
 7FV  C4   C9   single    1.471  0.020  1.471
 7FV  C4   C3   aromatic  1.413  0.020  1.413
 7FV  C9   O10  double    1.232  0.020  1.232
 7FV  C2   C3   aromatic  1.391  0.020  1.391
 7FV  C3   O8   single    1.333  0.020  1.333
 7FV  C2   H1   single    0.930  0.020  1.080
 7FV  C5   H2   single    0.930  0.020  1.080
 7FV  C6   H3   single    0.930  0.020  1.080
 7FV  O7   H4   single    0.850  0.020  0.980
 7FV  O8   H5   single    0.850  0.020  0.980
 7FV  C12  H6   single    0.970  0.020  1.090
 7FV  C13  H7   single    0.970  0.020  1.090
 7FV  C13  H8   single    0.970  0.020  1.090
 7FV  C14  H9   single    0.970  0.020  1.090
 7FV  C14  H10  single    0.970  0.020  1.090
 7FV  C15  H11  single    0.970  0.020  1.090
 7FV  C15  H12  single    0.970  0.020  1.090
 7FV  C15  H13  single    0.970  0.020  1.090
 7FV  C18  H14  single    0.930  0.020  1.080
 7FV  C20  H15  single    0.930  0.020  1.080
 7FV  C21  H16  single    0.930  0.020  1.080
 7FV  C24  H17  single    0.930  0.020  1.080
 7FV  C28  H18  single    0.930  0.020  1.080
 7FV  C29  H19  single    0.930  0.020  1.080
 7FV  C30  H20  single    0.930  0.020  1.080
 7FV  C31  H21  single    0.930  0.020  1.080
 7FV  C32  H22  single    0.970  0.020  1.090
 7FV  C32  H23  single    0.970  0.020  1.090
 7FV  C32  H24  single    0.970  0.020  1.090

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
 7FV  O7   C1   C6   122.07  3.000
 7FV  O7   C1   C2   117.56  3.000
 7FV  C6   C1   C2   120.36  3.000
 7FV  H1   C2   C3   119.61  3.000
 7FV  H1   C2   C1   120.26  3.000
 7FV  C3   C2   C1   120.12  3.000
 7FV  O8   C3   C4   122.18  3.000
 7FV  O8   C3   C2   117.58  3.000
 7FV  C4   C3   C2   120.24  3.000
 7FV  C9   C4   C5   122.56  3.000
 7FV  C9   C4   C3   119.42  3.000
 7FV  C5   C4   C3   117.97  3.000
 7FV  H2   C5   C6   118.30  3.000
 7FV  H2   C5   C4   119.57  3.000
 7FV  C6   C5   C4   122.12  3.000
 7FV  H3   C6   C5   120.27  3.000
 7FV  H3   C6   C1   120.67  3.000
 7FV  C5   C6   C1   119.07  3.000
 7FV  H4   O7   C1   110.58  3.000
 7FV  H5   O8   C3   107.24  3.000
 7FV  N11  C9   O10  121.42  3.000
 7FV  O10  C9   C4   120.12  3.000
 7FV  N11  C9   C4   118.46  3.000
 7FV  C16  N11  C12  115.75  3.000
 7FV  C12  N11  C9   123.52  3.000
 7FV  C16  N11  C9   120.63  3.000
 7FV  H6   C12  C15  108.53  3.000
 7FV  H6   C12  C13  109.08  3.000
 7FV  C15  C12  C13  109.53  3.000
 7FV  H6   C12  N11  107.79  3.000
 7FV  C15  C12  N11  115.65  3.000
 7FV  C13  C12  N11  106.10  3.000
 7FV  H8   C13  H7   107.00  3.000
 7FV  H8   C13  C14  110.88  3.000
 7FV  H7   C13  C14  109.53  3.000
 7FV  H8   C13  C12  108.18  3.000
 7FV  H7   C13  C12  109.44  3.000
 7FV  C14  C13  C12  111.69  3.000
 7FV  H10  C14  H9   105.93  3.000
 7FV  H10  C14  C17  109.94  3.000
 7FV  H9   C14  C17  108.29  3.000
 7FV  H10  C14  C13  110.28  3.000
 7FV  H9   C14  C13  109.43  3.000
 7FV  C17  C14  C13  112.72  3.000
 7FV  H13  C15  H12  107.71  3.000
 7FV  H13  C15  H11  108.88  3.000
 7FV  H12  C15  H11  107.33  3.000
 7FV  H13  C15  C12  113.42  3.000
 7FV  H12  C15  C12  107.22  3.000
 7FV  H11  C15  C12  112.00  3.000
 7FV  C21  C16  C17  119.15  3.000
 7FV  C21  C16  N11  120.45  3.000
 7FV  C17  C16  N11  120.30  3.000
 7FV  C18  C17  C16  118.84  3.000
 7FV  C16  C17  C14  121.60  3.000
 7FV  C18  C17  C14  119.52  3.000
 7FV  H14  C18  C19  119.90  3.000
 7FV  H14  C18  C17  117.67  3.000
 7FV  C19  C18  C17  122.41  3.000
 7FV  C22  C19  C20  119.93  3.000
 7FV  C20  C19  C18  117.90  3.000
 7FV  C22  C19  C18  122.04  3.000
 7FV  H15  C20  C21  119.41  3.000
 7FV  H15  C20  C19  119.89  3.000
 7FV  C21  C20  C19  120.69  3.000
 7FV  H16  C21  C20  118.75  3.000
 7FV  H16  C21  C16  120.35  3.000
 7FV  C20  C21  C16  120.90  3.000
 7FV  C25  C22  N23  122.88  3.000
 7FV  N23  C22  C19  115.24  3.000
 7FV  C25  C22  C19  121.87  3.000
 7FV  C27  N23  C22  120.04  3.000
 7FV  H17  C24  C26  118.96  3.000
 7FV  H17  C24  C25  119.80  3.000
 7FV  C26  C24  C25  121.24  3.000
 7FV  C32  C25  C24  120.02  3.000
 7FV  C32  C25  C22  122.95  3.000
 7FV  C24  C25  C22  116.99  3.000
 7FV  C31  C26  C27  119.57  3.000
 7FV  C27  C26  C24  117.05  3.000
 7FV  C31  C26  C24  123.37  3.000
 7FV  C28  C27  C26  119.16  3.000
 7FV  C28  C27  N23  119.10  3.000
 7FV  C26  C27  N23  121.74  3.000
 7FV  H18  C28  C29  121.16  3.000
 7FV  H18  C28  C27  118.67  3.000
 7FV  C29  C28  C27  120.17  3.000
 7FV  H19  C29  C30  119.46  3.000
 7FV  H19  C29  C28  119.92  3.000
 7FV  C30  C29  C28  120.62  3.000
 7FV  H20  C30  C31  120.13  3.000
 7FV  H20  C30  C29  119.56  3.000
 7FV  C31  C30  C29  120.31  3.000
 7FV  H21  C31  C30  120.61  3.000
 7FV  H21  C31  C26  119.23  3.000
 7FV  C30  C31  C26  120.17  3.000
 7FV  H24  C32  H23  108.00  3.000
 7FV  H24  C32  H22  107.18  3.000
 7FV  H23  C32  H22  107.10  3.000
 7FV  H24  C32  C25  110.09  3.000
 7FV  H23  C32  C25  111.92  3.000
 7FV  H22  C32  C25  112.32  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
 7FV  CONST_01  C4   C5   C6   C1      0.00   0.0  0
 7FV  CONST_02  C4   C3   C2   C1      0.00   0.0  0
 7FV  CONST_03  C5   C6   C1   C2      0.00   0.0  0
 7FV  CONST_04  C5   C4   C3   C2      0.00   0.0  0
 7FV  CONST_05  C6   C5   C4   C3      0.00   0.0  0
 7FV  CONST_06  C6   C1   C2   C3      0.00   0.0  0
 7FV  CONST_07  C19  C18  C17  C16     0.00   0.0  0
 7FV  CONST_08  C19  C20  C21  C16     0.00   0.0  0
 7FV  CONST_09  C22  C19  C18  C17   180.00   0.0  0
 7FV  CONST_10  C20  C19  C18  C17     0.00   0.0  0
 7FV  CONST_11  C20  C21  C16  C17     0.00   0.0  0
 7FV  CONST_14  C21  C20  C19  C18     0.00   0.0  0
 7FV  CONST_15  C21  C16  C17  C18     0.00   0.0  0
 7FV  CONST_16  C24  C25  C22  C19   180.00   0.0  0
 7FV  CONST_17  C27  N23  C22  C19   180.00   0.0  0
 7FV  CONST_20  C22  C19  C20  C21   180.00   0.0  0
 7FV  CONST_21  C26  C24  C25  C22     0.00   0.0  0
 7FV  CONST_22  C26  C27  N23  C22     0.00   0.0  0
 7FV  CONST_23  C28  C27  N23  C22   180.00   0.0  0
 7FV  CONST_24  C31  C26  C27  N23   180.00   0.0  0
 7FV  CONST_25  C24  C26  C27  N23     0.00   0.0  0
 7FV  CONST_26  C29  C28  C27  N23   180.00   0.0  0
 7FV  CONST_27  C24  C25  C22  N23     0.00   0.0  0
 7FV  CONST_28  C30  C31  C26  C24   180.00   0.0  0
 7FV  CONST_29  C28  C27  C26  C24   180.00   0.0  0
 7FV  CONST_30  C31  C26  C24  C25   180.00   0.0  0
 7FV  CONST_31  C27  C26  C24  C25     0.00   0.0  0
 7FV  CONST_32  C27  N23  C22  C25     0.00   0.0  0
 7FV  CONST_33  C29  C30  C31  C26     0.00   0.0  0
 7FV  CONST_34  C29  C28  C27  C26     0.00   0.0  0
 7FV  CONST_35  C30  C31  C26  C27     0.00   0.0  0
 7FV  CONST_36  C30  C29  C28  C27     0.00   0.0  0
 7FV  CONST_37  C31  C30  C29  C28     0.00   0.0  0
 7FV  CONST_38  C31  C26  C27  C28     0.00   0.0  0
 7FV  CONST_39  O8   C3   C2   C1    180.00   0.0  0
 7FV  CONST_40  C9   C4   C3   C2    180.00   0.0  0
 7FV  CONST_41  O7   C1   C2   C3    180.00   0.0  0
 7FV  CONST_42  O7   C1   C6   C5    180.00   0.0  0
 7FV  CONST_43  O8   C3   C4   C5    180.00   0.0  0
 7FV  CONST_44  C9   C4   C5   C6    180.00   0.0  0
 7FV  CONST_45  C32  C25  C22  C19     0.00   0.0  0
 7FV  CONST_46  C32  C25  C22  N23   180.00   0.0  0
 7FV  CONST_47  C32  C25  C24  C26   180.00   0.0  0
 7FV  CONST_50  H2   C5   C6   C1    180.00   0.0  0
 7FV  CONST_51  H3   C6   C1   C2    180.00   0.0  0
 7FV  CONST_52  H1   C2   C3   C4    180.00   0.0  0
 7FV  CONST_53  H16  C21  C16  N11     0.00   0.0  0
 7FV  CONST_54  H14  C18  C17  C14     0.00   0.0  0
 7FV  CONST_55  H15  C20  C21  C16   180.00   0.0  0
 7FV  CONST_56  H17  C24  C25  C22   180.00   0.0  0
 7FV  CONST_57  H18  C28  C27  N23     0.00   0.0  0
 7FV  CONST_58  H21  C31  C26  C24     0.00   0.0  0
 7FV  CONST_59  H20  C30  C31  C26   180.00   0.0  0
 7FV  CONST_60  H19  C29  C28  C27   180.00   0.0  0
 7FV  Var_01    C17  C14  C13  C12   -38.92  30.0  1
 7FV  Var_02    C17  C16  N11  C12    27.78  30.0  1
 7FV  Var_03    C18  C17  C14  C13  -174.01  30.0  1
 7FV  Var_04    N11  C9   C4   C3   -161.96  30.0  2
 7FV  Var_05    H22  C32  C25  C22   -78.48  30.0  2

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
 7FV  chir_01  C12  C13  N11  C15  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
 7FV  plan-1  C1   0.020
 7FV  plan-1  C2   0.020
 7FV  plan-1  C3   0.020
 7FV  plan-1  C4   0.020
 7FV  plan-1  C5   0.020
 7FV  plan-1  C6   0.020
 7FV  plan-1  O7   0.020
 7FV  plan-1  O8   0.020
 7FV  plan-1  C9   0.020
 7FV  plan-1  H1   0.020
 7FV  plan-1  H2   0.020
 7FV  plan-1  H3   0.020
 7FV  plan-2  N11  0.020
 7FV  plan-2  C14  0.020
 7FV  plan-2  C16  0.020
 7FV  plan-2  C17  0.020
 7FV  plan-2  C18  0.020
 7FV  plan-2  C19  0.020
 7FV  plan-2  C20  0.020
 7FV  plan-2  C21  0.020
 7FV  plan-2  C22  0.020
 7FV  plan-2  H14  0.020
 7FV  plan-2  H15  0.020
 7FV  plan-2  H16  0.020
 7FV  plan-3  C19  0.020
 7FV  plan-3  C22  0.020
 7FV  plan-3  N23  0.020
 7FV  plan-3  C24  0.020
 7FV  plan-3  C25  0.020
 7FV  plan-3  C26  0.020
 7FV  plan-3  C27  0.020
 7FV  plan-3  C28  0.020
 7FV  plan-3  C29  0.020
 7FV  plan-3  C30  0.020
 7FV  plan-3  C31  0.020
 7FV  plan-3  C32  0.020
 7FV  plan-3  H17  0.020
 7FV  plan-3  H18  0.020
 7FV  plan-3  H19  0.020
 7FV  plan-3  H20  0.020
 7FV  plan-3  H21  0.020
 7FV  plan-4  C4   0.020
 7FV  plan-4  C9   0.020
 7FV  plan-4  O10  0.020
 7FV  plan-4  N11  0.020
 7FV  plan-4  C12  0.020
 7FV  plan-4  C16  0.020

