# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr  5 02:05:49 2020
#   Inital geometry file: a 123 line input string
#   Ligand name: 3-(5,6-dimethyl-2H-isoindol-2-yl)-N'-[(E)-furan-2-ylmethylidene]benzohydrazide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc2cn(cc2cc1C)c3cccc(c3)C(=O)N/N=C/c4occc4
#
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
 4XA  4XA  3-(5,6-dimethyl-2H-isoindol-2-yl)-N'-[(E)-furan-2-ylmethylidene]benzohydrazide  ligand  46  27  .  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_4XA
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
 4XA  C1   C  CR16  0  -0.395   5.9816   0.5480  -0.7879
 4XA  C2   C  CR6   0   0.062   6.8553  -0.4864  -0.6103
 4XA  O1   O  O     0  -0.449  -2.1880  -1.1372   0.9217
 4XA  O2   O  O     0  -0.404  -6.9593  -1.5306   0.0235
 4XA  N1   N  NR5   0  -0.534   2.5469   0.6782   0.3373
 4XA  N2   N  NH1   0  -0.526  -3.4434   0.5931   0.1721
 4XA  N3   N  N     0  -0.190  -4.5713  -0.1372   0.1327
 4XA  C3   C  CR6   0   0.062   6.4422  -1.6848   0.0851
 4XA  C4   C  CR16  0  -0.395   5.1714  -1.7997   0.5715
 4XA  C5   C  CR56  0   0.019   4.2465  -0.7389   0.3959
 4XA  C6   C  CR56  0   0.016   4.6588   0.4524  -0.2858
 4XA  C7   C  CR15  0  -0.111   2.9264  -0.5617   0.7659
 4XA  C8   C  CR15  0  -0.109   3.5754   1.3106  -0.3009
 4XA  C9   C  CR6   0   0.406   1.2657   1.2339   0.5301
 4XA  C10  C  CR16  0  -0.336   0.1440   0.4199   0.4764
 4XA  C11  C  CR6   0  -0.038  -1.1220   0.9668   0.6569
 4XA  C12  C  CR16  0  -0.296  -1.2596   2.3308   0.9008
 4XA  C13  C  CR16  0  -0.234  -0.1322   3.1364   0.9580
 4XA  C14  C  CR16  0  -0.300   1.1301   2.5963   0.7783
 4XA  C15  C  C     0   0.543  -2.2854   0.0328   0.6071
 4XA  C16  C  C1    0  -0.132  -5.6011   0.4199  -0.3700
 4XA  C17  C  CR5   0   0.335  -6.8580  -0.2714  -0.4517
 4XA  C18  C  CR15  0   0.009  -8.2261  -1.9361  -0.1781
 4XA  C19  C  CR15  0  -0.329  -8.9504  -0.9592  -0.7776
 4XA  C20  C  CR15  0  -0.357  -8.0569   0.1323  -0.9578
 4XA  C21  C  CH3   0  -0.736   7.4281  -2.8024   0.2673
 4XA  C22  C  CH3   0  -0.735   8.2578  -0.3911  -1.1369
 4XA  H1   H  HCR6  0   0.235   6.2998   1.4442  -1.3088
 4XA  H2   H  HNH1  0   0.419  -3.4463   1.5356  -0.2013
 4XA  H3   H  HCR6  0   0.235   4.8670  -2.7019   1.0900
 4XA  H4   H  HCR5  0   0.292   2.2594  -1.1930   1.3292
 4XA  H5   H  HCR5  0   0.292   3.4504   2.2831  -0.7473
 4XA  H6   H  HCR6  0   0.285   0.2483  -0.6368   0.2699
 4XA  H7   H  HCR6  0   0.272  -2.2307   2.7741   1.0789
 4XA  H8   H  HCR6  0   0.277  -0.2359   4.1929   1.1634
 4XA  H9   H  HCR6  0   0.288   2.0036   3.2301   0.8513
 4XA  H10  H  H     0   0.272  -5.5985   1.4371  -0.7650
 4XA  H11  H  HCR5  0   0.287  -8.4721  -2.9329   0.1503
 4XA  H12  H  HCR5  0   0.273  -9.9897  -1.0110  -1.0568
 4XA  H13  H  HCR5  0   0.273  -8.2703   1.0903  -1.4042
 4XA  H14  H  HCH3  0   0.239   8.3036  -2.4821   0.8371
 4XA  H15  H  HCH3  0   0.249   6.9794  -3.6408   0.7986
 4XA  H16  H  HCH3  0   0.239   7.7992  -3.1764  -0.6894
 4XA  H17  H  HCH3  0   0.238   8.9976  -0.5186  -0.3441
 4XA  H18  H  HCH3  0   0.239   8.4632  -1.1608  -1.8843
 4XA  H19  H  HCH3  0   0.248   8.4365   0.5771  -1.6029

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
 4XA  C18  O2   aromatic  1.345  0.020  1.345
 4XA  C18  C19  aromatic  1.356  0.020  1.356
 4XA  O2   C17  aromatic  1.350  0.020  1.350
 4XA  C19  C20  aromatic  1.422  0.020  1.422
 4XA  C17  C20  aromatic  1.363  0.020  1.363
 4XA  C17  C16  single    1.437  0.020  1.437
 4XA  C13  C12  aromatic  1.387  0.020  1.387
 4XA  C13  C14  aromatic  1.385  0.020  1.385
 4XA  C16  N3   double    1.274  0.020  1.274
 4XA  C12  C11  aromatic  1.392  0.020  1.392
 4XA  N3   N2   single    1.344  0.020  1.344
 4XA  C14  C9   aromatic  1.391  0.020  1.391
 4XA  N2   C15  single    1.358  0.020  1.358
 4XA  C11  C15  single    1.493  0.020  1.493
 4XA  C11  C10  aromatic  1.391  0.020  1.391
 4XA  C7   N1   aromatic  1.366  0.020  1.366
 4XA  C7   C5   aromatic  1.382  0.020  1.382
 4XA  C9   C10  aromatic  1.387  0.020  1.387
 4XA  C9   N1   single    1.410  0.020  1.410
 4XA  C15  O1   double    1.215  0.020  1.215
 4XA  N1   C8   aromatic  1.366  0.020  1.366
 4XA  C4   C5   aromatic  1.418  0.020  1.418
 4XA  C4   C3   aromatic  1.366  0.020  1.366
 4XA  C5   C6   aromatic  1.433  0.020  1.433
 4XA  C8   C6   aromatic  1.382  0.020  1.382
 4XA  C21  C3   single    1.501  0.020  1.501
 4XA  C6   C1   aromatic  1.418  0.020  1.418
 4XA  C3   C2   aromatic  1.446  0.020  1.446
 4XA  C1   C2   aromatic  1.366  0.020  1.366
 4XA  C2   C22  single    1.501  0.020  1.501
 4XA  C1   H1   single    0.930  0.020  1.080
 4XA  N2   H2   single    0.860  0.020  1.020
 4XA  C4   H3   single    0.930  0.020  1.080
 4XA  C7   H4   single    0.930  0.020  1.080
 4XA  C8   H5   single    0.930  0.020  1.080
 4XA  C10  H6   single    0.930  0.020  1.080
 4XA  C12  H7   single    0.930  0.020  1.080
 4XA  C13  H8   single    0.930  0.020  1.080
 4XA  C14  H9   single    0.930  0.020  1.080
 4XA  C16  H10  single    0.930  0.020  1.080
 4XA  C18  H11  single    0.930  0.020  1.080
 4XA  C19  H12  single    0.930  0.020  1.080
 4XA  C20  H13  single    0.930  0.020  1.080
 4XA  C21  H14  single    0.970  0.020  1.090
 4XA  C21  H15  single    0.970  0.020  1.090
 4XA  C21  H16  single    0.970  0.020  1.090
 4XA  C22  H17  single    0.970  0.020  1.090
 4XA  C22  H18  single    0.970  0.020  1.090
 4XA  C22  H19  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
 4XA  H1   C1   C6   119.97  3.000
 4XA  H1   C1   C2   120.05  3.000
 4XA  C6   C1   C2   119.98  3.000
 4XA  C22  C2   C3   119.23  3.000
 4XA  C22  C2   C1   120.27  3.000
 4XA  C3   C2   C1   120.50  3.000
 4XA  C18  O2   C17  107.40  3.000
 4XA  C9   N1   C8   124.46  3.000
 4XA  C8   N1   C7   110.97  3.000
 4XA  C9   N1   C7   124.58  3.000
 4XA  H2   N2   C15  120.27  3.000
 4XA  H2   N2   N3   119.46  3.000
 4XA  C15  N2   N3   120.05  3.000
 4XA  C16  N3   N2   116.89  3.000
 4XA  C21  C3   C4   120.34  3.000
 4XA  C21  C3   C2   119.20  3.000
 4XA  C4   C3   C2   120.46  3.000
 4XA  H3   C4   C5   119.90  3.000
 4XA  H3   C4   C3   120.11  3.000
 4XA  C5   C4   C3   119.99  3.000
 4XA  C7   C5   C6   107.19  3.000
 4XA  C6   C5   C4   119.54  3.000
 4XA  C7   C5   C4   133.27  3.000
 4XA  C8   C6   C5   107.20  3.000
 4XA  C8   C6   C1   133.27  3.000
 4XA  C5   C6   C1   119.53  3.000
 4XA  H4   C7   C5   131.00  3.000
 4XA  H4   C7   N1   121.60  3.000
 4XA  C5   C7   N1   107.32  3.000
 4XA  H5   C8   C6   130.99  3.000
 4XA  H5   C8   N1   121.62  3.000
 4XA  C6   C8   N1   107.32  3.000
 4XA  C14  C9   C10  120.18  3.000
 4XA  C10  C9   N1   119.89  3.000
 4XA  C14  C9   N1   119.93  3.000
 4XA  H6   C10  C11  119.78  3.000
 4XA  H6   C10  C9   120.18  3.000
 4XA  C11  C10  C9   120.02  3.000
 4XA  C15  C11  C12  122.80  3.000
 4XA  C15  C11  C10  117.33  3.000
 4XA  C12  C11  C10  119.86  3.000
 4XA  H7   C12  C13  119.00  3.000
 4XA  H7   C12  C11  121.25  3.000
 4XA  C13  C12  C11  119.73  3.000
 4XA  H8   C13  C14  119.55  3.000
 4XA  H8   C13  C12  119.83  3.000
 4XA  C14  C13  C12  120.61  3.000
 4XA  H9   C14  C13  119.92  3.000
 4XA  H9   C14  C9   120.47  3.000
 4XA  C13  C14  C9   119.60  3.000
 4XA  C11  C15  N2   114.65  3.000
 4XA  C11  C15  O1   122.09  3.000
 4XA  N2   C15  O1   123.26  3.000
 4XA  H10  C16  C17  115.47  3.000
 4XA  H10  C16  N3   123.26  3.000
 4XA  C17  C16  N3   121.27  3.000
 4XA  C20  C17  C16  130.42  3.000
 4XA  C16  C17  O2   119.64  3.000
 4XA  C20  C17  O2   109.94  3.000
 4XA  H11  C18  C19  132.77  3.000
 4XA  H11  C18  O2   116.61  3.000
 4XA  C19  C18  O2   110.62  3.000
 4XA  H12  C19  C20  127.60  3.000
 4XA  H12  C19  C18  126.53  3.000
 4XA  C20  C19  C18  105.87  3.000
 4XA  H13  C20  C19  127.60  3.000
 4XA  H13  C20  C17  126.24  3.000
 4XA  C19  C20  C17  106.17  3.000
 4XA  H16  C21  H15  107.68  3.000
 4XA  H16  C21  H14  106.55  3.000
 4XA  H15  C21  H14  107.54  3.000
 4XA  H16  C21  C3   111.82  3.000
 4XA  H15  C21  C3   111.20  3.000
 4XA  H14  C21  C3   111.80  3.000
 4XA  H19  C22  H18  107.63  3.000
 4XA  H19  C22  H17  107.66  3.000
 4XA  H18  C22  H17  106.69  3.000
 4XA  H19  C22  C2   111.08  3.000
 4XA  H18  C22  C2   111.77  3.000
 4XA  H17  C22  C2   111.77  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
 4XA  CONST_01  C7   C5   C6   C1    180.00   0.0  0
 4XA  CONST_02  C4   C5   C6   C1      0.00   0.0  0
 4XA  CONST_03  N1   C8   C6   C1    180.00   0.0  0
 4XA  CONST_04  C4   C3   C2   C1      0.00   0.0  0
 4XA  CONST_05  C5   C4   C3   C2      0.00   0.0  0
 4XA  CONST_06  C5   C6   C1   C2      0.00   0.0  0
 4XA  CONST_07  C8   C6   C1   C2    180.00   0.0  0
 4XA  CONST_08  C20  C19  C18  O2      0.00   0.0  0
 4XA  CONST_09  C19  C20  C17  O2      0.00   0.0  0
 4XA  CONST_10  C4   C5   C7   N1    180.00   0.0  0
 4XA  CONST_11  C6   C5   C7   N1      0.00   0.0  0
 4XA  CONST_12  C13  C14  C9   N1    180.00   0.0  0
 4XA  CONST_13  C11  C10  C9   N1    180.00   0.0  0
 4XA  CONST_14  C5   C6   C8   N1      0.00   0.0  0
 4XA  CONST_15  C7   C5   C4   C3    180.00   0.0  0
 4XA  CONST_16  C6   C5   C4   C3      0.00   0.0  0
 4XA  CONST_17  C6   C1   C2   C3      0.00   0.0  0
 4XA  CONST_18  C8   C6   C5   C4    180.00   0.0  0
 4XA  CONST_19  C9   N1   C7   C5    180.00   0.0  0
 4XA  CONST_20  C8   N1   C7   C5      0.00   0.0  0
 4XA  CONST_21  C7   N1   C8   C6      0.00   0.0  0
 4XA  CONST_22  C9   N1   C8   C6    180.00   0.0  0
 4XA  CONST_25  C8   C6   C5   C7      0.00   0.0  0
 4XA  CONST_28  C12  C13  C14  C9      0.00   0.0  0
 4XA  CONST_29  C12  C11  C10  C9      0.00   0.0  0
 4XA  CONST_30  C13  C12  C11  C10     0.00   0.0  0
 4XA  CONST_31  C13  C14  C9   C10     0.00   0.0  0
 4XA  CONST_32  C14  C13  C12  C11     0.00   0.0  0
 4XA  CONST_33  C14  C9   C10  C11     0.00   0.0  0
 4XA  CONST_34  C19  C18  O2   C17     0.00   0.0  0
 4XA  CONST_35  C18  C19  C20  C17     0.00   0.0  0
 4XA  CONST_36  C20  C17  O2   C18     0.00   0.0  0
 4XA  CONST_37  C21  C3   C2   C1    180.00   0.0  0
 4XA  CONST_38  C22  C2   C3   C4    180.00   0.0  0
 4XA  CONST_39  C21  C3   C4   C5    180.00   0.0  0
 4XA  CONST_40  C22  C2   C1   C6    180.00   0.0  0
 4XA  CONST_41  C15  C11  C10  C9    180.00   0.0  0
 4XA  CONST_42  C15  C11  C12  C13   180.00   0.0  0
 4XA  CONST_43  C18  O2   C17  C16   180.00   0.0  0
 4XA  CONST_44  C19  C20  C17  C16   180.00   0.0  0
 4XA  CONST_45  H5   C8   C6   C1      0.00   0.0  0
 4XA  CONST_46  H3   C4   C3   C2    180.00   0.0  0
 4XA  CONST_47  H12  C19  C18  O2    180.00   0.0  0
 4XA  CONST_48  H13  C20  C17  O2    180.00   0.0  0
 4XA  CONST_49  H9   C14  C9   N1      0.00   0.0  0
 4XA  CONST_50  H6   C10  C9   N1      0.00   0.0  0
 4XA  CONST_51  H1   C1   C2   C3    180.00   0.0  0
 4XA  CONST_52  H4   C7   C5   C4      0.00   0.0  0
 4XA  CONST_53  H8   C13  C14  C9    180.00   0.0  0
 4XA  CONST_54  H7   C12  C11  C10   180.00   0.0  0
 4XA  CONST_55  H11  C18  O2   C17   180.00   0.0  0
 4XA  CONST_56  C11  C15  N2   N3    180.00   0.0  0
 4XA  CONST_57  H2   N2   C15  C11     0.00   0.0  0
 4XA  CONST_58  N3   N2   C15  O1      0.00   0.0  0
 4XA  Var_01    C12  C11  C15  O1   -150.16  30.0  2
 4XA  Var_02    N3   C16  C17  O2      0.66  30.0  2
 4XA  Var_03    H17  C22  C2   C1    122.37  30.0  2
 4XA  Var_04    H14  C21  C3   C2     60.25  30.0  2
 4XA  Var_05    C17  C16  N3   N2   -179.62   0.0  2

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
 4XA  plan-1  O2   0.020
 4XA  plan-1  C16  0.020
 4XA  plan-1  C17  0.020
 4XA  plan-1  C18  0.020
 4XA  plan-1  C19  0.020
 4XA  plan-1  C20  0.020
 4XA  plan-1  H11  0.020
 4XA  plan-1  H12  0.020
 4XA  plan-1  H13  0.020
 4XA  plan-2  N1   0.020
 4XA  plan-2  C9   0.020
 4XA  plan-2  C10  0.020
 4XA  plan-2  C11  0.020
 4XA  plan-2  C12  0.020
 4XA  plan-2  C13  0.020
 4XA  plan-2  C14  0.020
 4XA  plan-2  C15  0.020
 4XA  plan-2  H6   0.020
 4XA  plan-2  H7   0.020
 4XA  plan-2  H8   0.020
 4XA  plan-2  H9   0.020
 4XA  plan-3  C1   0.020
 4XA  plan-3  C2   0.020
 4XA  plan-3  N1   0.020
 4XA  plan-3  C3   0.020
 4XA  plan-3  C4   0.020
 4XA  plan-3  C5   0.020
 4XA  plan-3  C6   0.020
 4XA  plan-3  C7   0.020
 4XA  plan-3  C8   0.020
 4XA  plan-3  C9   0.020
 4XA  plan-3  C21  0.020
 4XA  plan-3  C22  0.020
 4XA  plan-3  H1   0.020
 4XA  plan-3  H3   0.020
 4XA  plan-3  H4   0.020
 4XA  plan-3  H5   0.020
 4XA  plan-4  O1   0.020
 4XA  plan-4  N2   0.020
 4XA  plan-4  N3   0.020
 4XA  plan-4  C11  0.020
 4XA  plan-4  C15  0.020
 4XA  plan-4  H2   0.020
 4XA  plan-5  N2   0.020
 4XA  plan-5  N3   0.020
 4XA  plan-5  C16  0.020
 4XA  plan-5  C17  0.020
 4XA  plan-5  H10  0.020

