# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr  6 11:28:55 2020
#   Inital geometry file: a 130 line input string
#   Ligand name: {(E)-2-[6-(acetylamino)-8-(naphthalen-1-yl)quinolin-2-yl]ethenyl}phosphonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)Nc1cc2ccc(/C=C/[P](O)(O)=O)nc2c(c1)c3cccc4ccccc34
#
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
 5A7  5A7  '{(E)-2-[6-(acetylamino)-8-(naphthalen-1-yl)quinolin-2-yl]ethenyl}phosphonic acid'  ligand  47  30  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_5A7
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
 5A7  O1   O  O      0  -0.892  -5.6057   2.1846   0.1398
 5A7  O3   O  OP    -1  -0.892  -5.3928  -0.0641  -1.0923
 5A7  C11  C  CR16   0  -0.315  -1.2274  -3.8857  -0.9650
 5A7  C12  C  CR16   0  -0.259  -1.3634  -3.3689  -2.2232
 5A7  C13  C  CR16   0  -0.255  -0.6970  -2.1760  -2.5697
 5A7  C14  C  CR16   0  -0.326   0.0754  -1.5203  -1.6506
 5A7  C15  C  CR6    0  -0.005   1.7194  -0.0902   0.3536
 5A7  C16  C  CR16   0  -0.371   3.0904  -0.0566   0.2981
 5A7  C17  C  CR6    0   0.401   3.7843   1.1533   0.0491
 5A7  C18  C  CR16   0  -0.452   3.0679   2.3130  -0.1407
 5A7  C19  C  CR66   0   0.140   0.9664   1.1022   0.1714
 5A7  C20  C  CR66   0   0.116   1.6643   2.3071  -0.0831
 5A7  C21  C  CR16   0  -0.203   0.8816   3.4726  -0.2603
 5A7  C22  C  CR16   0  -0.325  -0.4759   3.3853  -0.1888
 5A7  C23  C  CR6    0   0.229  -1.0893   2.1260   0.0636
 5A7  C26  C  C1     0  -0.317  -2.5507   2.0336   0.1025
 5A7  C27  C  C1     0  -0.533  -3.2423   0.8882   0.1412
 5A7  C28  C  C      0   0.515   6.1233   0.3003   0.2374
 5A7  C29  C  CH3    0  -0.783   7.5389   0.7611  -0.0006
 5A7  P2   P  P      0   1.142  -5.0769   0.7485   0.1663
 5A7  O4   O  OP    -1  -0.897  -5.3586  -0.0032   1.4717
 5A7  C5   C  CR16   0  -0.320   1.1660  -1.9334   1.8881
 5A7  C6   C  CR16   0  -0.246   0.5182  -3.1396   2.2221
 5A7  C7   C  CR16   0  -0.330  -0.2681  -3.7731   1.3024
 5A7  C8   C  CR6    0   0.081   1.0249  -1.3664   0.6463
 5A7  C9   C  CR66   0   0.128   0.2260  -2.0202  -0.3356
 5A7  C10  C  CR66   0   0.115  -0.4294  -3.2329   0.0047
 5A7  N24  N  N      0  -0.435  -0.3743   1.0407   0.2494
 5A7  O30  O  O      0  -0.475   5.8752  -0.8256   0.6331
 5A7  H2   H  HCR6   0   0.252  -1.7260  -4.8088  -0.6942
 5A7  H3   H  HCR6   0   0.255  -1.9770  -3.8748  -2.9571
 5A7  H4   H  HCR6   0   0.254  -0.7979  -1.7784  -3.5713
 5A7  H5   H  HCR6   0   0.244   0.5823  -0.6083  -1.9357
 5A7  H6   H  HCR6   0   0.281   3.6416  -0.9726   0.4362
 5A7  H7   H  HCR6   0   0.270   3.5812   3.2473  -0.3407
 5A7  H8   H  HCR6   0   0.264   1.3678   4.4207  -0.4562
 5A7  H9   H  HCR6   0   0.262  -1.0960   4.2616  -0.3282
 5A7  H10  H  H      0   0.222  -3.0879   2.9773   0.0692
 5A7  H11  H  H      0   0.228  -2.6585  -0.0325   0.1460
 5A7  H12  H  HCH3   0   0.255   7.6273   1.8168  -0.2490
 5A7  H13  H  HCH3   0   0.271   8.1385   0.5602   0.8862
 5A7  H14  H  HCH3   0   0.274   7.9660   0.1807  -0.8190
 5A7  H16  H  HCR6   0   0.251   1.7745  -1.4362   2.6334
 5A7  H17  H  HCR6   0   0.256   0.6443  -3.5540   3.2138
 5A7  H18  H  HCR6   0   0.253  -0.7708  -4.6997   1.5525
 5A7  H19  H  HNH1   0   0.417   5.5231   2.1362  -0.3313
 5A7  N25  N  NH1    0  -0.744   5.1772   1.2347  -0.0407

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
 5A7  O1   P2   deloc     1.531  0.020  1.531
 5A7  O4   P2   deloc     1.532  0.020  1.532
 5A7  P2   O3   deloc     1.531  0.020  1.531
 5A7  P2   C27  single    1.840  0.020  1.840
 5A7  C27  C26  double    1.339  0.020  1.339
 5A7  C26  C23  single    1.465  0.020  1.465
 5A7  C23  C22  aromatic  1.423  0.020  1.423
 5A7  C23  N24  aromatic  1.313  0.020  1.313
 5A7  C6   C7   aromatic  1.366  0.020  1.366
 5A7  C6   C5   aromatic  1.409  0.020  1.409
 5A7  C7   C10  aromatic  1.415  0.020  1.415
 5A7  C22  C21  aromatic  1.362  0.020  1.362
 5A7  N24  C19  aromatic  1.344  0.020  1.344
 5A7  C5   C8   aromatic  1.372  0.020  1.372
 5A7  C10  C11  aromatic  1.415  0.020  1.415
 5A7  C10  C9   aromatic  1.420  0.020  1.420
 5A7  C11  C12  aromatic  1.367  0.020  1.367
 5A7  C8   C9   aromatic  1.425  0.020  1.425
 5A7  C8   C15  single    1.482  0.020  1.482
 5A7  C21  C20  aromatic  1.415  0.020  1.415
 5A7  C19  C20  aromatic  1.415  0.020  1.415
 5A7  C19  C15  aromatic  1.422  0.020  1.422
 5A7  C9   C14  aromatic  1.415  0.020  1.415
 5A7  C12  C13  aromatic  1.410  0.020  1.410
 5A7  C20  C18  aromatic  1.405  0.020  1.405
 5A7  C15  C16  aromatic  1.373  0.020  1.373
 5A7  C14  C13  aromatic  1.368  0.020  1.368
 5A7  C18  C17  aromatic  1.376  0.020  1.376
 5A7  C16  C17  aromatic  1.417  0.020  1.417
 5A7  C17  N25  single    1.398  0.020  1.398
 5A7  N25  C28  single    1.358  0.020  1.358
 5A7  O30  C28  double    1.219  0.020  1.219
 5A7  C28  C29  single    1.508  0.020  1.508
 5A7  C11  H2   single    0.930  0.020  1.080
 5A7  C12  H3   single    0.930  0.020  1.080
 5A7  C13  H4   single    0.930  0.020  1.080
 5A7  C14  H5   single    0.930  0.020  1.080
 5A7  C16  H6   single    0.930  0.020  1.080
 5A7  C18  H7   single    0.930  0.020  1.080
 5A7  C21  H8   single    0.930  0.020  1.080
 5A7  C22  H9   single    0.930  0.020  1.080
 5A7  C26  H10  single    0.930  0.020  1.080
 5A7  C27  H11  single    0.930  0.020  1.080
 5A7  C29  H12  single    0.970  0.020  1.090
 5A7  C29  H13  single    0.970  0.020  1.090
 5A7  C29  H14  single    0.970  0.020  1.090
 5A7  C5   H16  single    0.930  0.020  1.080
 5A7  C6   H17  single    0.930  0.020  1.080
 5A7  C7   H18  single    0.930  0.020  1.080
 5A7  N25  H19  single    0.860  0.020  1.020

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
 5A7  H2   C11  C10  118.76  3.000
 5A7  H2   C11  C12  120.42  3.000
 5A7  C10  C11  C12  120.82  3.000
 5A7  H3   C12  C13  119.80  3.000
 5A7  H3   C12  C11  120.26  3.000
 5A7  C13  C12  C11  119.94  3.000
 5A7  H4   C13  C14  119.89  3.000
 5A7  H4   C13  C12  119.61  3.000
 5A7  C14  C13  C12  120.49  3.000
 5A7  H5   C14  C9   119.54  3.000
 5A7  H5   C14  C13  119.45  3.000
 5A7  C9   C14  C13  121.01  3.000
 5A7  C8   C15  C19  119.94  3.000
 5A7  C19  C15  C16  120.21  3.000
 5A7  C8   C15  C16  119.81  3.000
 5A7  H6   C16  C17  119.85  3.000
 5A7  H6   C16  C15  119.00  3.000
 5A7  C17  C16  C15  121.15  3.000
 5A7  N25  C17  C18  117.43  3.000
 5A7  N25  C17  C16  123.29  3.000
 5A7  C18  C17  C16  119.27  3.000
 5A7  H7   C18  C20  118.95  3.000
 5A7  H7   C18  C17  120.33  3.000
 5A7  C20  C18  C17  120.72  3.000
 5A7  N24  C19  C20  122.75  3.000
 5A7  C20  C19  C15  118.41  3.000
 5A7  N24  C19  C15  118.84  3.000
 5A7  C21  C20  C19  116.80  3.000
 5A7  C19  C20  C18  120.24  3.000
 5A7  C21  C20  C18  122.96  3.000
 5A7  H8   C21  C22  120.86  3.000
 5A7  H8   C21  C20  119.68  3.000
 5A7  C22  C21  C20  119.46  3.000
 5A7  H9   C22  C23  119.48  3.000
 5A7  H9   C22  C21  120.81  3.000
 5A7  C23  C22  C21  119.71  3.000
 5A7  N24  C23  C26  119.17  3.000
 5A7  N24  C23  C22  121.45  3.000
 5A7  C26  C23  C22  119.37  3.000
 5A7  H10  C26  C27  119.26  3.000
 5A7  H10  C26  C23  115.96  3.000
 5A7  C27  C26  C23  124.76  3.000
 5A7  H11  C27  P2   118.02  3.000
 5A7  H11  C27  C26  116.49  3.000
 5A7  P2   C27  C26  125.48  3.000
 5A7  O30  C28  N25  124.06  3.000
 5A7  O30  C28  C29  121.65  3.000
 5A7  N25  C28  C29  114.29  3.000
 5A7  H14  C29  H13  107.29  3.000
 5A7  H14  C29  H12  108.26  3.000
 5A7  H13  C29  H12  108.66  3.000
 5A7  H14  C29  C28  108.88  3.000
 5A7  H13  C29  C28  109.39  3.000
 5A7  H12  C29  C28  114.14  3.000
 5A7  O4   P2   C27  103.42  3.000
 5A7  C27  P2   O3   103.58  3.000
 5A7  O4   P2   O3   113.70  3.000
 5A7  C27  P2   O1   105.84  3.000
 5A7  O3   P2   O1   114.36  3.000
 5A7  O4   P2   O1   114.30  3.000
 5A7  H16  C5   C8   119.39  3.000
 5A7  H16  C5   C6   119.22  3.000
 5A7  C8   C5   C6   121.38  3.000
 5A7  H17  C6   C7   120.44  3.000
 5A7  H17  C6   C5   119.43  3.000
 5A7  C7   C6   C5   120.13  3.000
 5A7  H18  C7   C10  119.04  3.000
 5A7  H18  C7   C6   120.55  3.000
 5A7  C10  C7   C6   120.41  3.000
 5A7  C9   C8   C5   119.45  3.000
 5A7  C9   C8   C15  121.45  3.000
 5A7  C5   C8   C15  119.09  3.000
 5A7  C10  C9   C8   119.05  3.000
 5A7  C8   C9   C14  122.56  3.000
 5A7  C10  C9   C14  118.39  3.000
 5A7  C9   C10  C7   119.56  3.000
 5A7  C9   C10  C11  119.34  3.000
 5A7  C7   C10  C11  121.10  3.000
 5A7  C23  N24  C19  119.81  3.000
 5A7  H19  N25  C28  115.79  3.000
 5A7  H19  N25  C17  114.35  3.000
 5A7  C28  N25  C17  129.84  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
 5A7  CONST_01  C6   C7   C10  C11   180.00   0.0  0
 5A7  CONST_02  C8   C9   C10  C11   180.00   0.0  0
 5A7  CONST_03  C14  C9   C10  C11     0.00   0.0  0
 5A7  CONST_04  C14  C13  C12  C11     0.00   0.0  0
 5A7  CONST_05  C7   C10  C11  C12   180.00   0.0  0
 5A7  CONST_06  C9   C10  C11  C12     0.00   0.0  0
 5A7  CONST_07  C9   C14  C13  C12     0.00   0.0  0
 5A7  CONST_08  C10  C11  C12  C13     0.00   0.0  0
 5A7  CONST_09  C10  C9   C14  C13     0.00   0.0  0
 5A7  CONST_10  C8   C9   C14  C13   180.00   0.0  0
 5A7  CONST_11  C7   C10  C9   C14   180.00   0.0  0
 5A7  CONST_12  C5   C8   C9   C14   180.00   0.0  0
 5A7  CONST_13  C15  C8   C9   C14     0.00   0.0  0
 5A7  CONST_14  C6   C5   C8   C15   180.00   0.0  0
 5A7  CONST_15  C10  C9   C8   C15   180.00   0.0  0
 5A7  CONST_16  C23  N24  C19  C15   180.00   0.0  0
 5A7  CONST_17  C21  C20  C19  C15   180.00   0.0  0
 5A7  CONST_18  C18  C20  C19  C15     0.00   0.0  0
 5A7  CONST_19  C18  C17  C16  C15     0.00   0.0  0
 5A7  CONST_22  N24  C19  C15  C16   180.00   0.0  0
 5A7  CONST_23  C20  C19  C15  C16     0.00   0.0  0
 5A7  CONST_24  C20  C18  C17  C16     0.00   0.0  0
 5A7  CONST_25  C21  C20  C18  C17   180.00   0.0  0
 5A7  CONST_26  C19  C20  C18  C17     0.00   0.0  0
 5A7  CONST_27  C8   C15  C16  C17   180.00   0.0  0
 5A7  CONST_28  C19  C15  C16  C17     0.00   0.0  0
 5A7  CONST_29  C22  C21  C20  C18   180.00   0.0  0
 5A7  CONST_30  N24  C19  C20  C18   180.00   0.0  0
 5A7  CONST_31  C22  C23  N24  C19     0.00   0.0  0
 5A7  CONST_32  C22  C21  C20  C19     0.00   0.0  0
 5A7  CONST_35  C23  C22  C21  C20     0.00   0.0  0
 5A7  CONST_36  C23  N24  C19  C20     0.00   0.0  0
 5A7  CONST_37  C8   C15  C19  C20   180.00   0.0  0
 5A7  CONST_38  N24  C23  C22  C21     0.00   0.0  0
 5A7  CONST_39  N24  C19  C20  C21     0.00   0.0  0
 5A7  CONST_40  C10  C7   C6   C5      0.00   0.0  0
 5A7  CONST_41  C10  C9   C8   C5      0.00   0.0  0
 5A7  CONST_42  C9   C10  C7   C6      0.00   0.0  0
 5A7  CONST_43  C9   C8   C5   C6      0.00   0.0  0
 5A7  CONST_44  C8   C5   C6   C7      0.00   0.0  0
 5A7  CONST_45  C8   C9   C10  C7      0.00   0.0  0
 5A7  CONST_46  N24  C19  C15  C8      0.00   0.0  0
 5A7  CONST_47  N25  C17  C16  C15   180.00   0.0  0
 5A7  CONST_48  C26  C23  N24  C19   180.00   0.0  0
 5A7  CONST_49  N25  C17  C18  C20   180.00   0.0  0
 5A7  CONST_50  C26  C23  C22  C21   180.00   0.0  0
 5A7  CONST_51  H18  C7   C10  C11     0.00   0.0  0
 5A7  CONST_52  H4   C13  C12  C11   180.00   0.0  0
 5A7  CONST_53  H5   C14  C13  C12   180.00   0.0  0
 5A7  CONST_54  H2   C11  C12  C13   180.00   0.0  0
 5A7  CONST_55  H3   C12  C13  C14   180.00   0.0  0
 5A7  CONST_56  H16  C5   C8   C15     0.00   0.0  0
 5A7  CONST_57  H7   C18  C17  C16   180.00   0.0  0
 5A7  CONST_58  H8   C21  C20  C18     0.00   0.0  0
 5A7  CONST_59  H6   C16  C17  C18   180.00   0.0  0
 5A7  CONST_60  H9   C22  C21  C20   180.00   0.0  0
 5A7  CONST_61  H17  C6   C5   C8    180.00   0.0  0
 5A7  CONST_62  C28  N25  C17  C16     0.00   0.0  0
 5A7  CONST_63  C28  N25  C17  C18   180.00   0.0  0
 5A7  CONST_64  H19  N25  C17  C16   180.00   0.0  0
 5A7  CONST_65  O30  C28  N25  C17     0.00   0.0  0
 5A7  CONST_66  C29  C28  N25  C17   180.00   0.0  0
 5A7  Var_01    C27  C26  C23  C22   170.10  30.0  3
 5A7  Var_02    P2   C27  C26  C23  -179.07   0.0  2
 5A7  Var_03    C26  C27  P2   O1     -0.23  30.0  3
 5A7  Var_04    H12  C29  C28  N25     6.97  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
 5A7  plan-1  C15  0.020
 5A7  plan-1  C16  0.020
 5A7  plan-1  C17  0.020
 5A7  plan-1  C18  0.020
 5A7  plan-1  C19  0.020
 5A7  plan-1  C20  0.020
 5A7  plan-1  C21  0.020
 5A7  plan-1  C22  0.020
 5A7  plan-1  C23  0.020
 5A7  plan-1  C26  0.020
 5A7  plan-1  C8   0.020
 5A7  plan-1  N24  0.020
 5A7  plan-1  H6   0.020
 5A7  plan-1  H7   0.020
 5A7  plan-1  H8   0.020
 5A7  plan-1  H9   0.020
 5A7  plan-1  N25  0.020
 5A7  plan-2  C11  0.020
 5A7  plan-2  C12  0.020
 5A7  plan-2  C13  0.020
 5A7  plan-2  C14  0.020
 5A7  plan-2  C15  0.020
 5A7  plan-2  C5   0.020
 5A7  plan-2  C6   0.020
 5A7  plan-2  C7   0.020
 5A7  plan-2  C8   0.020
 5A7  plan-2  C9   0.020
 5A7  plan-2  C10  0.020
 5A7  plan-2  H2   0.020
 5A7  plan-2  H3   0.020
 5A7  plan-2  H4   0.020
 5A7  plan-2  H5   0.020
 5A7  plan-2  H16  0.020
 5A7  plan-2  H17  0.020
 5A7  plan-2  H18  0.020
 5A7  plan-3  C17  0.020
 5A7  plan-3  C28  0.020
 5A7  plan-3  C29  0.020
 5A7  plan-3  O30  0.020
 5A7  plan-3  H19  0.020
 5A7  plan-3  N25  0.020
 5A7  plan-4  C23  0.020
 5A7  plan-4  C26  0.020
 5A7  plan-4  C27  0.020
 5A7  plan-4  P2   0.020
 5A7  plan-4  H10  0.020
 5A7  plan-4  H11  0.020

