# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 04:40:01 2020
#   Inital geometry file: a 138 line input string
#   Ligand name: N-{4-[(3-phenylpropyl)carbamoyl]phenyl}-2H-isoindole-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C(Nc1ccc(cc1)C(=O)NCCCc2ccccc2)n3cc4ccccc4c3
#
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
 8HY  8HY  N-{4-[(3-phenylpropyl)carbamoyl]phenyl}-2H-isoindole-2-carboxamide  ligand  53  30  .  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_8HY
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
 8HY  N1   N  NH1   0  -0.659    3.3671  -1.2798  -0.0752
 8HY  C4   C  CR6   0  -0.048    0.9939  -1.5953  -0.3525
 8HY  C5   C  CR16  0  -0.261   -0.0411  -2.5248  -0.3630
 8HY  C6   C  CR16  0  -0.295   -1.3647  -2.1433  -0.2250
 8HY  C7   C  C     0   0.535    2.3938  -2.0807  -0.5357
 8HY  C8   C  CH2   0  -0.242    4.7735  -1.5897  -0.2236
 8HY  C10  C  CH2   0  -0.510    7.1073  -0.6393  -0.1874
 8HY  C13  C  CR16  0  -0.240    8.9649   2.6111  -0.8246
 8HY  C15  C  CR16  0  -0.240    9.1764   2.0638   1.5023
 8HY  C17  C  CR15  0  -0.115   -5.4536   0.9472  -0.5663
 8HY  C20  C  CR16  0  -0.271   -8.7972   2.5956  -0.5073
 8HY  C21  C  CR16  0  -0.272   -9.4185   1.6634   0.3842
 8HY  C22  C  CR16  0  -0.326   -8.7399   0.5962   0.8867
 8HY  C24  C  CR15  0  -0.069   -6.4435  -0.5424   0.8163
 8HY  O1   O  O     0  -0.494    2.6248  -3.1498  -1.0875
 8HY  C9   C  CH2   0  -0.465    5.6218  -0.3537   0.0287
 8HY  C11  C  CR6   0   0.136    7.9493   0.5869   0.0295
 8HY  C16  C  CR16  0  -0.311    8.4348   0.9080   1.2954
 8HY  C14  C  CR16  0  -0.273    9.4436   2.9205   0.4420
 8HY  C12  C  CR16  0  -0.312    8.2241   1.4538  -1.0259
 8HY  C3   C  CR16  0  -0.279    0.6660  -0.2473  -0.2246
 8HY  C2   C  CR16  0  -0.333   -0.6508   0.1502  -0.0963
 8HY  C1   C  CR6   0   0.390   -1.6810  -0.7910  -0.0903
 8HY  N    N  NH1   0  -0.781   -2.9827  -0.2920   0.0103
 8HY  C    C  C     0   0.770   -4.1132  -0.9877   0.2637
 8HY  O    O  O     0  -0.445   -4.1841  -2.1566   0.5566
 8HY  N2   N  NR5   0  -0.538   -5.2868  -0.2010   0.1685
 8HY  C23  C  CR56  0   0.009   -7.3816   0.4167   0.5064
 8HY  C18  C  CR56  0   0.023   -6.7536   1.3612  -0.3804
 8HY  C19  C  CR16  0  -0.324   -7.4979   2.4608  -0.8888
 8HY  H1   H  HNH1  0   0.405    3.1255  -0.4997   0.5142
 8HY  H2   H  HCR6  0   0.264    0.1840  -3.5766  -0.4782
 8HY  H3   H  HCR6  0   0.286   -2.1284  -2.9026  -0.2328
 8HY  H4   H  HCH2  0   0.234    5.0678  -2.3925   0.4609
 8HY  H5   H  HCH2  0   0.239    4.9497  -1.9569  -1.2364
 8HY  H6   H  HCH2  0   0.245    7.4267  -1.4371   0.4884
 8HY  H7   H  HCH2  0   0.245    7.2561  -1.0114  -1.2045
 8HY  H9   H  HCR6  0   0.253    9.5488   2.2941   2.4925
 8HY  H10  H  HCR5  0   0.306   -4.6817   1.3459  -1.2032
 8HY  H11  H  HCR6  0   0.254   -9.3841   3.4247  -0.8811
 8HY  H12  H  HCR6  0   0.253  -10.4536   1.8205   0.6587
 8HY  H13  H  HCR6  0   0.250   -9.2199  -0.1035   1.5592
 8HY  H14  H  HCR5  0   0.298   -6.4991  -1.4080   1.4538
 8HY  H15  H  HCH2  0   0.241    5.3031   0.4506  -0.6405
 8HY  H16  H  HCH2  0   0.240    5.4645   0.0042   1.0511
 8HY  H17  H  HCR6  0   0.246    8.2341   0.2437   2.1285
 8HY  H18  H  HCR6  0   0.253   10.0244   3.8199   0.6016
 8HY  H19  H  HCR6  0   0.246    7.8583   1.2172  -2.0187
 8HY  H20  H  HCR6  0   0.263    1.4284   0.5205  -0.2511
 8HY  H21  H  HCR6  0   0.282   -0.8806   1.2055  -0.0109
 8HY  H22  H  HNH1  0   0.436   -3.0541   0.7151  -0.0090
 8HY  H23  H  HCR6  0   0.250   -7.0356   3.1724  -1.5612
 8HY  H8   H  HCR6  0   0.253    9.1719   3.2692  -1.6591

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
 8HY  C14  C15  aromatic  1.389  0.020  1.389
 8HY  C14  C13  aromatic  1.389  0.020  1.389
 8HY  C15  C16  aromatic  1.389  0.020  1.389
 8HY  C13  C12  aromatic  1.389  0.020  1.389
 8HY  C16  C11  aromatic  1.393  0.020  1.393
 8HY  C12  C11  aromatic  1.393  0.020  1.393
 8HY  C11  C10  single    1.503  0.020  1.503
 8HY  C10  C9   single    1.528  0.020  1.528
 8HY  C9   C8   single    1.520  0.020  1.520
 8HY  C8   N1   single    1.448  0.020  1.448
 8HY  O1   C7   double    1.225  0.020  1.225
 8HY  N1   C7   single    1.342  0.020  1.342
 8HY  C7   C4   single    1.493  0.020  1.493
 8HY  C4   C5   aromatic  1.391  0.020  1.391
 8HY  C4   C3   aromatic  1.393  0.020  1.393
 8HY  C5   C6   aromatic  1.384  0.020  1.384
 8HY  C3   C2   aromatic  1.381  0.020  1.381
 8HY  C6   C1   aromatic  1.395  0.020  1.395
 8HY  C2   C1   aromatic  1.395  0.020  1.395
 8HY  C1   N    single    1.398  0.020  1.398
 8HY  O    C    double    1.207  0.020  1.207
 8HY  N    C    single    1.351  0.020  1.351
 8HY  C    N2   single    1.416  0.020  1.416
 8HY  N2   C24  aromatic  1.369  0.020  1.369
 8HY  N2   C17  aromatic  1.373  0.020  1.373
 8HY  C24  C23  aromatic  1.377  0.020  1.377
 8HY  C17  C18  aromatic  1.377  0.020  1.377
 8HY  C23  C18  aromatic  1.440  0.020  1.440
 8HY  C23  C22  aromatic  1.422  0.020  1.422
 8HY  C18  C19  aromatic  1.422  0.020  1.422
 8HY  C22  C21  aromatic  1.361  0.020  1.361
 8HY  C19  C20  aromatic  1.361  0.020  1.361
 8HY  C21  C20  aromatic  1.432  0.020  1.432
 8HY  N1   H1   single    0.860  0.020  1.020
 8HY  C5   H2   single    0.930  0.020  1.080
 8HY  C6   H3   single    0.930  0.020  1.080
 8HY  C8   H4   single    0.970  0.020  1.090
 8HY  C8   H5   single    0.970  0.020  1.090
 8HY  C10  H6   single    0.970  0.020  1.090
 8HY  C10  H7   single    0.970  0.020  1.090
 8HY  C13  H8   single    0.930  0.020  1.080
 8HY  C15  H9   single    0.930  0.020  1.080
 8HY  C17  H10  single    0.930  0.020  1.080
 8HY  C20  H11  single    0.930  0.020  1.080
 8HY  C21  H12  single    0.930  0.020  1.080
 8HY  C22  H13  single    0.930  0.020  1.080
 8HY  C24  H14  single    0.930  0.020  1.080
 8HY  C9   H15  single    0.970  0.020  1.090
 8HY  C9   H16  single    0.970  0.020  1.090
 8HY  C16  H17  single    0.930  0.020  1.080
 8HY  C14  H18  single    0.930  0.020  1.080
 8HY  C12  H19  single    0.930  0.020  1.080
 8HY  C3   H20  single    0.930  0.020  1.080
 8HY  C2   H21  single    0.930  0.020  1.080
 8HY  N    H22  single    0.860  0.020  1.020
 8HY  C19  H23  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
 8HY  H1   N1   C8   117.31  3.000
 8HY  H1   N1   C7   119.28  3.000
 8HY  C8   N1   C7   122.79  3.000
 8HY  C3   C4   C7   123.13  3.000
 8HY  C3   C4   C5   118.17  3.000
 8HY  C7   C4   C5   118.65  3.000
 8HY  H2   C5   C6   118.52  3.000
 8HY  H2   C5   C4   119.72  3.000
 8HY  C6   C5   C4   121.76  3.000
 8HY  H3   C6   C1   121.55  3.000
 8HY  H3   C6   C5   118.88  3.000
 8HY  C1   C6   C5   119.57  3.000
 8HY  O1   C7   C4   121.05  3.000
 8HY  C4   C7   N1   116.35  3.000
 8HY  O1   C7   N1   122.60  3.000
 8HY  H5   C8   H4   106.85  3.000
 8HY  H5   C8   C9   109.72  3.000
 8HY  H4   C8   C9   110.02  3.000
 8HY  H5   C8   N1   108.90  3.000
 8HY  H4   C8   N1   110.72  3.000
 8HY  C9   C8   N1   110.55  3.000
 8HY  H7   C10  H6   106.67  3.000
 8HY  H7   C10  C11  109.62  3.000
 8HY  H6   C10  C11  110.03  3.000
 8HY  H7   C10  C9   109.12  3.000
 8HY  H6   C10  C9   109.45  3.000
 8HY  C11  C10  C9   111.82  3.000
 8HY  H8   C13  C12  119.78  3.000
 8HY  H8   C13  C14  120.10  3.000
 8HY  C12  C13  C14  120.11  3.000
 8HY  H9   C15  C14  120.05  3.000
 8HY  H9   C15  C16  119.80  3.000
 8HY  C14  C15  C16  120.15  3.000
 8HY  H10  C17  C18  130.17  3.000
 8HY  H10  C17  N2   122.60  3.000
 8HY  C18  C17  N2   107.08  3.000
 8HY  H11  C20  C19  119.78  3.000
 8HY  H11  C20  C21  118.59  3.000
 8HY  C19  C20  C21  121.63  3.000
 8HY  H12  C21  C22  119.81  3.000
 8HY  H12  C21  C20  118.58  3.000
 8HY  C22  C21  C20  121.61  3.000
 8HY  H13  C22  C23  120.54  3.000
 8HY  H13  C22  C21  121.00  3.000
 8HY  C23  C22  C21  118.46  3.000
 8HY  H14  C24  C23  131.16  3.000
 8HY  H14  C24  N2   121.63  3.000
 8HY  C23  C24  N2   107.18  3.000
 8HY  H16  C9   H15  106.81  3.000
 8HY  H16  C9   C10  109.44  3.000
 8HY  H15  C9   C10  109.52  3.000
 8HY  H16  C9   C8   109.92  3.000
 8HY  H15  C9   C8   109.50  3.000
 8HY  C10  C9   C8   111.53  3.000
 8HY  C12  C11  C16  118.43  3.000
 8HY  C12  C11  C10  120.58  3.000
 8HY  C16  C11  C10  120.95  3.000
 8HY  H17  C16  C11  119.50  3.000
 8HY  H17  C16  C15  119.62  3.000
 8HY  C11  C16  C15  120.88  3.000
 8HY  H18  C14  C15  120.21  3.000
 8HY  H18  C14  C13  120.30  3.000
 8HY  C15  C14  C13  119.50  3.000
 8HY  H19  C12  C11  119.43  3.000
 8HY  H19  C12  C13  119.64  3.000
 8HY  C11  C12  C13  120.93  3.000
 8HY  H20  C3   C2   118.01  3.000
 8HY  H20  C3   C4   121.22  3.000
 8HY  C2   C3   C4   120.75  3.000
 8HY  H21  C2   C1   120.00  3.000
 8HY  H21  C2   C3   119.33  3.000
 8HY  C1   C2   C3   120.67  3.000
 8HY  N    C1   C2   116.56  3.000
 8HY  N    C1   C6   124.34  3.000
 8HY  C2   C1   C6   119.07  3.000
 8HY  H22  N    C    117.24  3.000
 8HY  H22  N    C1   114.87  3.000
 8HY  C    N    C1   127.51  3.000
 8HY  N2   C    O    120.37  3.000
 8HY  N2   C    N    113.25  3.000
 8HY  O    C    N    126.38  3.000
 8HY  C    N2   C24  122.00  3.000
 8HY  C24  N2   C17  111.04  3.000
 8HY  C    N2   C17  126.95  3.000
 8HY  C18  C23  C24  107.36  3.000
 8HY  C18  C23  C22  119.91  3.000
 8HY  C24  C23  C22  132.73  3.000
 8HY  C19  C18  C23  119.95  3.000
 8HY  C19  C18  C17  132.72  3.000
 8HY  C23  C18  C17  107.32  3.000
 8HY  H23  C19  C18  120.46  3.000
 8HY  H23  C19  C20  121.11  3.000
 8HY  C18  C19  C20  118.43  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
 8HY  CONST_01  C1   C6   C5   C4      0.00   0.0  0
 8HY  CONST_02  C1   C2   C3   C4      0.00   0.0  0
 8HY  CONST_03  C2   C3   C4   C5      0.00   0.0  0
 8HY  CONST_04  C2   C1   C6   C5      0.00   0.0  0
 8HY  CONST_05  C3   C4   C5   C6      0.00   0.0  0
 8HY  CONST_06  C3   C2   C1   C6      0.00   0.0  0
 8HY  CONST_07  C16  C15  C14  C13     0.00   0.0  0
 8HY  CONST_08  C16  C11  C12  C13     0.00   0.0  0
 8HY  CONST_09  C12  C13  C14  C15     0.00   0.0  0
 8HY  CONST_10  C12  C11  C16  C15     0.00   0.0  0
 8HY  CONST_11  C23  C24  N2   C17     0.00   0.0  0
 8HY  CONST_12  C24  C23  C18  C17     0.00   0.0  0
 8HY  CONST_13  C22  C23  C18  C17   180.00   0.0  0
 8HY  CONST_14  C20  C19  C18  C17   180.00   0.0  0
 8HY  CONST_15  C23  C18  C19  C20     0.00   0.0  0
 8HY  CONST_16  C23  C22  C21  C20     0.00   0.0  0
 8HY  CONST_17  C24  C23  C22  C21   180.00   0.0  0
 8HY  CONST_18  C18  C23  C22  C21     0.00   0.0  0
 8HY  CONST_19  C18  C19  C20  C21     0.00   0.0  0
 8HY  CONST_20  N2   C24  C23  C22   180.00   0.0  0
 8HY  CONST_21  C19  C18  C23  C22     0.00   0.0  0
 8HY  CONST_22  C19  C20  C21  C22     0.00   0.0  0
 8HY  CONST_23  C18  C17  N2   C24     0.00   0.0  0
 8HY  CONST_24  C19  C18  C23  C24   180.00   0.0  0
 8HY  CONST_25  C14  C15  C16  C11     0.00   0.0  0
 8HY  CONST_26  C14  C13  C12  C11     0.00   0.0  0
 8HY  CONST_27  C18  C23  C24  N2      0.00   0.0  0
 8HY  CONST_28  C23  C18  C17  N2      0.00   0.0  0
 8HY  CONST_29  C19  C18  C17  N2    180.00   0.0  0
 8HY  CONST_30  N    C1   C6   C5    180.00   0.0  0
 8HY  CONST_31  C7   C4   C5   C6    180.00   0.0  0
 8HY  CONST_32  C2   C3   C4   C7    180.00   0.0  0
 8HY  CONST_33  C15  C16  C11  C10   180.00   0.0  0
 8HY  CONST_34  C13  C12  C11  C10   180.00   0.0  0
 8HY  CONST_35  N    C1   C2   C3    180.00   0.0  0
 8HY  CONST_36  C23  C24  N2   C     180.00   0.0  0
 8HY  CONST_37  C18  C17  N2   C     180.00   0.0  0
 8HY  CONST_38  H3   C6   C5   C4    180.00   0.0  0
 8HY  CONST_39  H21  C2   C3   C4    180.00   0.0  0
 8HY  CONST_40  H20  C3   C4   C5    180.00   0.0  0
 8HY  CONST_41  H9   C15  C14  C13   180.00   0.0  0
 8HY  CONST_42  H8   C13  C14  C15   180.00   0.0  0
 8HY  CONST_43  H14  C24  N2   C17   180.00   0.0  0
 8HY  CONST_44  H23  C19  C18  C17     0.00   0.0  0
 8HY  CONST_45  H13  C22  C21  C20   180.00   0.0  0
 8HY  CONST_46  H11  C20  C21  C22   180.00   0.0  0
 8HY  CONST_47  H10  C17  N2   C24   180.00   0.0  0
 8HY  CONST_48  H18  C14  C15  C16   180.00   0.0  0
 8HY  CONST_49  H19  C12  C11  C16   180.00   0.0  0
 8HY  CONST_50  H17  C16  C15  C14   180.00   0.0  0
 8HY  CONST_51  H2   C5   C4   C3    180.00   0.0  0
 8HY  CONST_52  H12  C21  C22  C23   180.00   0.0  0
 8HY  CONST_55  C    N    C1   C6      0.00   0.0  0
 8HY  CONST_56  C    N    C1   C2    180.00   0.0  0
 8HY  CONST_57  N2   C    N    C1    180.00   0.0  0
 8HY  CONST_60  H22  N    C1   C6    180.00   0.0  0
 8HY  CONST_61  C8   N1   C7   C4    180.00   0.0  0
 8HY  CONST_62  O    C    N    C1      0.00   0.0  0
 8HY  CONST_63  H1   N1   C7   C4      0.00   0.0  0
 8HY  CONST_64  O1   C7   N1   C8      0.00   0.0  0
 8HY  Var_01    C5   C4   C7   N1   -157.81  30.0  2
 8HY  Var_02    C16  C11  C10  C9     88.28  30.0  2
 8HY  Var_03    C11  C10  C9   C8    178.68  30.0  1
 8HY  Var_04    C10  C9   C8   N1   -177.28  30.0  1
 8HY  Var_05    C9   C8   N1   C7    164.05  30.0  1

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
 8HY  plan-1  C4   0.020
 8HY  plan-1  C5   0.020
 8HY  plan-1  C6   0.020
 8HY  plan-1  C7   0.020
 8HY  plan-1  C3   0.020
 8HY  plan-1  C2   0.020
 8HY  plan-1  C1   0.020
 8HY  plan-1  N    0.020
 8HY  plan-1  H2   0.020
 8HY  plan-1  H3   0.020
 8HY  plan-1  H20  0.020
 8HY  plan-1  H21  0.020
 8HY  plan-2  C10  0.020
 8HY  plan-2  C13  0.020
 8HY  plan-2  C15  0.020
 8HY  plan-2  C11  0.020
 8HY  plan-2  C16  0.020
 8HY  plan-2  C14  0.020
 8HY  plan-2  C12  0.020
 8HY  plan-2  H9   0.020
 8HY  plan-2  H17  0.020
 8HY  plan-2  H18  0.020
 8HY  plan-2  H19  0.020
 8HY  plan-2  H8   0.020
 8HY  plan-3  N1   0.020
 8HY  plan-3  C4   0.020
 8HY  plan-3  C7   0.020
 8HY  plan-3  C8   0.020
 8HY  plan-3  O1   0.020
 8HY  plan-3  H1   0.020
 8HY  plan-4  C17  0.020
 8HY  plan-4  C20  0.020
 8HY  plan-4  C21  0.020
 8HY  plan-4  C22  0.020
 8HY  plan-4  C24  0.020
 8HY  plan-4  C1   0.020
 8HY  plan-4  N    0.020
 8HY  plan-4  C    0.020
 8HY  plan-4  O    0.020
 8HY  plan-4  N2   0.020
 8HY  plan-4  C23  0.020
 8HY  plan-4  C18  0.020
 8HY  plan-4  C19  0.020
 8HY  plan-4  H10  0.020
 8HY  plan-4  H11  0.020
 8HY  plan-4  H12  0.020
 8HY  plan-4  H13  0.020
 8HY  plan-4  H14  0.020
 8HY  plan-4  H22  0.020
 8HY  plan-4  H23  0.020

