# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Aug  2 10:45:17 2022
#   Inital geometry file: a 106 line input string
#   Ligand name: 2-cyclobutyl-7-isoquinolin-4-yl-5,7-diazaspiro[3.4]octane-6,8-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C1N[C@@]2(C[C@H](C2)C3CCC3)C(=O)N1c4cncc5ccccc45
#
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
 V18  V18  "2-cyclobutyl-7-isoquinolin-4-yl-5,7-diazaspiro[3.4]octane-6,8-dione"
  ligand  43  24  .  2022-08-11  2022-08-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_V18
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
 V18  C4   C  C     0  -0.245  11.3858  -0.1394  23.1462
 V18  C14  C  CR66  0  -0.023   4.9575   2.4385  19.1929
 V18  C5   C  C     0  -0.259  12.6839   0.5761  23.4281
 V18  C6   C  C     0  -0.435  13.9282  -0.3210  23.2414
 V18  C11  C  CR6   0   0.198   6.7719   0.9593  19.7516
 V18  C7   C  C     0  -0.448  13.9405  -0.5693  24.7624
 V18  C8   C  C     0  -0.435  13.0225   0.6574  24.9346
 V18  C9   C  C     0  -0.407  11.0127  -0.3830  21.6704
 V18  C10  C  CR5   0   0.532   8.8992   0.9896  20.9984
 V18  C12  C  CR16  0  -0.088   6.7726   0.5404  18.4510
 V18  C13  C  CR16  0  -0.084   5.0573   1.9203  17.8813
 V18  N1   N  NR15  0  -0.706   8.5894  -0.9919  22.0972
 V18  N2   N  NR5   0  -0.691   7.7001   0.4155  20.6629
 V18  C3   C  C     0  -0.407  10.0785   0.6631  23.3086
 V18  N3   N  N     0  -0.405   5.9211   1.0119  17.5183
 V18  C1   C  CR5   0   0.680   7.4983  -0.8039  21.3374
 V18  C2   C  C     0   0.056   9.5643   0.0584  21.9824
 V18  O2   O  O     0  -0.408   9.3272   2.0355  20.5799
 V18  C15  C  CR16  0  -0.294   4.0061   3.4221  19.5387
 V18  C16  C  CR16  0  -0.251   3.9439   3.8920  20.8211
 V18  C17  C  CR16  0  -0.235   4.8278   3.3938  21.8012
 V18  C18  C  CR16  0  -0.311   5.7599   2.4393  21.4935
 V18  C19  C  CR66  0   0.232   5.8456   1.9419  20.1754
 V18  H1   H  H     0   0.249  11.3391  -1.0739  23.7148
 V18  H2   H  H     0   0.221  12.6935   1.5251  22.8833
 V18  H3   H  H     0   0.227  13.8236  -1.1876  22.5851
 V18  H4   H  H     0   0.230  14.7976   0.2513  22.9145
 V18  H5   H  H     0   0.225  13.4400  -1.4998  25.0328
 V18  H6   H  H     0   0.228  14.9075  -0.5455  25.2649
 V18  H7   H  H     0   0.229  13.5853   1.5590  25.1796
 V18  H8   H  H     0   0.226  12.1897   0.5725  25.6357
 V18  H9   H  H     0   0.261  11.1221  -1.3890  21.2668
 V18  H10  H  H     0   0.250  11.5076   0.3237  21.0011
 V18  H11  H  HCR6  0   0.281   7.4845  -0.2097  18.1247
 V18  H12  H  HCR6  0   0.276   4.3792   2.2927  17.1184
 V18  H13  H  HNR5  0   0.415   8.7031  -1.8038  22.6834
 V18  H14  H  H     0   0.250  10.2456   1.7379  23.2142
 V18  H15  H  H     0   0.260   9.4571   0.4750  24.1834
 V18  H16  H  HCR6  0   0.267   3.3317   3.7940  18.7770
 V18  H17  H  HCR6  0   0.269   3.2164   4.6454  21.0915
 V18  H18  H  HCR6  0   0.271   4.7648   3.7730  22.8128
 V18  H19  H  HCR6  0   0.260   6.4248   2.0664  22.2612
 V18  O1   O  O     0  -0.459   6.5165  -1.4969  21.2134

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
 V18  N3   C13  aromatic  1.305  0.020  1.305
 V18  N3   C12  aromatic  1.348  0.020  1.348
 V18  C13  C14  aromatic  1.414  0.020  1.414
 V18  C12  C11  aromatic  1.366  0.020  1.366
 V18  C14  C15  aromatic  1.412  0.020  1.412
 V18  C14  C19  aromatic  1.414  0.020  1.414
 V18  C15  C16  aromatic  1.367  0.020  1.367
 V18  C11  C19  aromatic  1.415  0.020  1.415
 V18  C11  N2   single    1.410  0.020  1.410
 V18  C19  C18  aromatic  1.411  0.020  1.411
 V18  C16  C17  aromatic  1.411  0.020  1.411
 V18  O2   C10  double    1.205  0.020  1.205
 V18  N2   C10  single    1.371  0.020  1.371
 V18  N2   C1   single    1.408  0.020  1.408
 V18  C10  C2   single    1.509  0.020  1.509
 V18  C18  C17  aromatic  1.369  0.020  1.369
 V18  O1   C1   double    1.208  0.020  1.208
 V18  C1   N1   single    1.343  0.020  1.343
 V18  C9   C2   single    1.546  0.020  1.546
 V18  C9   C4   single    1.542  0.020  1.542
 V18  C2   N1   single    1.438  0.020  1.438
 V18  C2   C3   single    1.546  0.020  1.546
 V18  C6   C5   single    1.545  0.020  1.545
 V18  C6   C7   single    1.541  0.020  1.541
 V18  C4   C5   single    1.509  0.020  1.509
 V18  C4   C3   single    1.543  0.020  1.543
 V18  C5   C8   single    1.546  0.020  1.546
 V18  C7   C8   single    1.542  0.020  1.542
 V18  C4   H1   single    0.970  0.020  1.090
 V18  C5   H2   single    0.970  0.020  1.090
 V18  C6   H3   single    0.970  0.020  1.090
 V18  C6   H4   single    0.970  0.020  1.090
 V18  C7   H5   single    0.970  0.020  1.090
 V18  C7   H6   single    0.970  0.020  1.090
 V18  C8   H7   single    0.970  0.020  1.090
 V18  C8   H8   single    0.970  0.020  1.090
 V18  C9   H9   single    0.970  0.020  1.090
 V18  C9   H10  single    0.970  0.020  1.090
 V18  C12  H11  single    0.930  0.020  1.080
 V18  C13  H12  single    0.930  0.020  1.080
 V18  N1   H13  single    0.860  0.020  1.020
 V18  C3   H14  single    0.970  0.020  1.090
 V18  C3   H15  single    0.970  0.020  1.090
 V18  C15  H16  single    0.930  0.020  1.080
 V18  C16  H17  single    0.930  0.020  1.080
 V18  C17  H18  single    0.930  0.020  1.080
 V18  C18  H19  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
 V18  H1   C4   C3   110.68  3.000
 V18  H1   C4   C9   110.61  3.000
 V18  C3   C4   C9    88.73  3.000
 V18  H1   C4   C5   110.15  3.000
 V18  C3   C4   C5   117.56  3.000
 V18  C9   C4   C5   117.52  3.000
 V18  C19  C14  C15  119.85  3.000
 V18  C19  C14  C13  118.13  3.000
 V18  C15  C14  C13  122.02  3.000
 V18  H2   C5   C8   115.95  3.000
 V18  H2   C5   C6   115.86  3.000
 V18  C8   C5   C6    88.39  3.000
 V18  H2   C5   C4   109.02  3.000
 V18  C8   C5   C4   113.29  3.000
 V18  C6   C5   C4   113.26  3.000
 V18  H4   C6   H3   108.21  3.000
 V18  H4   C6   C7   111.96  3.000
 V18  H3   C6   C7   117.77  3.000
 V18  H4   C6   C5   111.92  3.000
 V18  H3   C6   C5   117.14  3.000
 V18  C7   C6   C5    88.89  3.000
 V18  C19  C11  N2   120.34  3.000
 V18  N2   C11  C12  119.78  3.000
 V18  C19  C11  C12  119.88  3.000
 V18  H6   C7   H5   108.15  3.000
 V18  H6   C7   C8   117.35  3.000
 V18  H5   C7   C8   112.20  3.000
 V18  H6   C7   C6   117.29  3.000
 V18  H5   C7   C6   112.24  3.000
 V18  C8   C7   C6    88.70  3.000
 V18  H8   C8   H7   108.27  3.000
 V18  H8   C8   C7   117.64  3.000
 V18  H7   C8   C7   112.05  3.000
 V18  H8   C8   C5   117.03  3.000
 V18  H7   C8   C5   112.04  3.000
 V18  C7   C8   C5    88.84  3.000
 V18  H10  C9   H9   108.97  3.000
 V18  H10  C9   C2   111.32  3.000
 V18  H9   C9   C2   115.63  3.000
 V18  H10  C9   C4   112.01  3.000
 V18  H9   C9   C4   118.44  3.000
 V18  C2   C9   C4    89.34  3.000
 V18  O2   C10  C2   127.25  3.000
 V18  C2   C10  N2   106.66  3.000
 V18  O2   C10  N2   126.09  3.000
 V18  H11  C12  N3   116.64  3.000
 V18  H11  C12  C11  119.92  3.000
 V18  N3   C12  C11  123.44  3.000
 V18  H12  C13  N3   117.16  3.000
 V18  H12  C13  C14  118.80  3.000
 V18  N3   C13  C14  124.05  3.000
 V18  H13  N1   C2   123.95  3.000
 V18  H13  N1   C1   122.24  3.000
 V18  C2   N1   C1   113.80  3.000
 V18  C1   N2   C10  111.76  3.000
 V18  C1   N2   C11  123.32  3.000
 V18  C10  N2   C11  124.92  3.000
 V18  H15  C3   H14  109.07  3.000
 V18  H15  C3   C2   115.58  3.000
 V18  H14  C3   C2   111.21  3.000
 V18  H15  C3   C4   118.56  3.000
 V18  H14  C3   C4   111.93  3.000
 V18  C2   C3   C4    89.31  3.000
 V18  C13  N3   C12  117.98  3.000
 V18  O1   C1   N2   124.33  3.000
 V18  O1   C1   N1   129.65  3.000
 V18  N2   C1   N1   106.01  3.000
 V18  C3   C2   N1   116.29  3.000
 V18  C3   C2   C10  117.69  3.000
 V18  N1   C2   C10  101.77  3.000
 V18  C3   C2   C9    88.47  3.000
 V18  N1   C2   C9   116.28  3.000
 V18  C10  C2   C9   117.22  3.000
 V18  H16  C15  C16  120.89  3.000
 V18  H16  C15  C14  119.12  3.000
 V18  C16  C15  C14  120.00  3.000
 V18  H17  C16  C17  119.58  3.000
 V18  H17  C16  C15  120.29  3.000
 V18  C17  C16  C15  120.12  3.000
 V18  H18  C17  C18  119.61  3.000
 V18  H18  C17  C16  119.29  3.000
 V18  C18  C17  C16  121.10  3.000
 V18  H19  C18  C19  120.26  3.000
 V18  H19  C18  C17  119.94  3.000
 V18  C19  C18  C17  119.80  3.000
 V18  C18  C19  C11  124.33  3.000
 V18  C18  C19  C14  119.13  3.000
 V18  C11  C19  C14  116.53  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
 V18  CONST_01  C12  N3   C13  C14     0.00   0.0  0
 V18  CONST_02  C17  C16  C15  C14     0.00   0.0  0
 V18  CONST_03  C12  C11  C19  C14     0.00   0.0  0
 V18  CONST_04  C17  C18  C19  C14     0.00   0.0  0
 V18  CONST_05  C13  N3   C12  C11     0.00   0.0  0
 V18  CONST_06  C13  C14  C19  C11     0.00   0.0  0
 V18  CONST_07  C15  C14  C19  C11   180.00   0.0  0
 V18  CONST_08  C17  C18  C19  C11   180.00   0.0  0
 V18  CONST_09  C18  C19  C11  C12   180.00   0.0  0
 V18  CONST_10  C16  C15  C14  C13   180.00   0.0  0
 V18  CONST_11  C18  C19  C14  C13   180.00   0.0  0
 V18  CONST_12  C15  C14  C13  N3    180.00   0.0  0
 V18  CONST_13  C19  C14  C13  N3      0.00   0.0  0
 V18  CONST_14  C19  C11  C12  N3      0.00   0.0  0
 V18  CONST_15  C18  C19  C14  C15     0.00   0.0  0
 V18  CONST_16  C18  C17  C16  C15     0.00   0.0  0
 V18  CONST_17  C19  C14  C15  C16     0.00   0.0  0
 V18  CONST_18  C19  C18  C17  C16     0.00   0.0  0
 V18  CONST_19  N2   C11  C19  C14   180.00   0.0  0
 V18  CONST_20  N3   C12  C11  N2    180.00   0.0  0
 V18  CONST_21  C18  C19  C11  N2      0.00   0.0  0
 V18  CONST_22  C2   C10  N2   C11   180.00   0.0  0
 V18  CONST_23  N1   C1   N2   C11   180.00   0.0  0
 V18  CONST_24  N1   C1   N2   C10     0.00   0.0  0
 V18  CONST_25  C1   N1   C2   C10     0.00   0.0  0
 V18  CONST_26  N2   C10  C2   N1      0.00   0.0  0
 V18  CONST_27  C2   N1   C1   N2      0.00   0.0  0
 V18  CONST_28  C2   C10  N2   C1      0.00   0.0  0
 V18  CONST_29  O2   C10  N2   C11     0.00   0.0  0
 V18  CONST_30  O1   C1   N2   C11     0.00   0.0  0
 V18  CONST_31  O1   C1   N2   C10   180.00   0.0  0
 V18  CONST_32  C2   N1   C1   O1    180.00   0.0  0
 V18  CONST_33  O2   C10  N2   C1    180.00   0.0  0
 V18  CONST_34  H17  C16  C15  C14   180.00   0.0  0
 V18  CONST_35  H19  C18  C19  C14   180.00   0.0  0
 V18  CONST_36  H19  C18  C19  C11     0.00   0.0  0
 V18  CONST_37  H12  C13  N3   C12   180.00   0.0  0
 V18  CONST_38  H11  C12  N3   C13   180.00   0.0  0
 V18  CONST_39  H16  C15  C14  C13     0.00   0.0  0
 V18  CONST_40  H11  C12  C11  N2      0.00   0.0  0
 V18  CONST_41  H12  C13  C14  C15     0.00   0.0  0
 V18  CONST_42  H18  C17  C16  C15   180.00   0.0  0
 V18  CONST_43  H19  C18  C17  C16   180.00   0.0  0
 V18  CONST_44  H16  C15  C16  C17   180.00   0.0  0
 V18  CONST_45  H17  C16  C17  C18   180.00   0.0  0
 V18  CONST_46  H12  C13  C14  C19   180.00   0.0  0
 V18  CONST_47  H16  C15  C14  C19   180.00   0.0  0
 V18  CONST_48  H11  C12  C11  C19   180.00   0.0  0
 V18  CONST_49  H18  C17  C18  C19   180.00   0.0  0
 V18  CONST_50  H13  N1   C2   C10   180.00   0.0  0
 V18  CONST_51  H13  N1   C1   N2    180.00   0.0  0
 V18  CONST_52  H13  N1   C1   O1      0.00   0.0  0
 V18  Var_01    C10  C2   C9   C4    135.91  30.0  3
 V18  Var_02    N1   C2   C9   C4   -103.43  30.0  3
 V18  Var_03    C3   C2   C9   C4     15.32  30.0  3
 V18  Var_04    C10  C2   C3   C4   -135.49  30.0  3
 V18  Var_05    N1   C2   C3   C4    103.44  30.0  3
 V18  Var_06    C8   C7   C6   C5    -17.12  30.0  1
 V18  Var_07    N2   C10  C2   C9    127.56  30.0  1
 V18  Var_08    C1   N1   C2   C9   -128.29  30.0  1
 V18  Var_09    C12  C11  N2   C10    96.17  30.0  2
 V18  Var_10    C19  C11  N2   C10   -83.45  30.0  2
 V18  Var_11    C1   N2   C11  C12   -83.48  30.0  2
 V18  Var_12    C3   C2   C10  N2   -128.79  30.0  1
 V18  Var_13    C1   N1   C2   C3    129.55  30.0  1
 V18  Var_14    C19  C11  N2   C1     96.90  30.0  2
 V18  Var_15    O2   C10  C2   C9    -52.39  30.0  1
 V18  Var_16    O2   C10  C2   C3     51.26  30.0  1
 V18  Var_17    H5   C7   C6   C5     96.40  30.0  1
 V18  Var_18    H6   C7   C6   C5   -137.48  30.0  1
 V18  Var_19    H5   C7   C8   C5    -96.44  30.0  1
 V18  Var_20    H6   C7   C8   C5    137.41  30.0  1
 V18  Var_21    H7   C8   C7   C6    -96.27  30.0  1
 V18  Var_22    H8   C8   C7   C6    137.28  30.0  1
 V18  Var_23    H3   C6   C7   C8   -137.48  30.0  1
 V18  Var_24    H4   C6   C7   C8     96.13  30.0  1
 V18  Var_25    H13  N1   C2   C9     51.24  30.0  1
 V18  Var_26    H14  C3   C2   C9     98.02  30.0  3
 V18  Var_27    H15  C3   C2   C9   -136.93  30.0  3
 V18  Var_28    H9   C9   C2   C10  -102.58  30.0  3
 V18  Var_29    H10  C9   C2   C10    22.47  30.0  3
 V18  Var_30    H14  C3   C2   C10   -22.17  30.0  3
 V18  Var_31    H15  C3   C2   C10   102.88  30.0  3
 V18  Var_32    H9   C9   C2   N1     18.08  30.0  3
 V18  Var_33    H10  C9   C2   N1    143.13  30.0  3
 V18  Var_34    H14  C3   C2   N1   -143.24  30.0  3
 V18  Var_35    H15  C3   C2   N1    -18.19  30.0  3
 V18  Var_36    H9   C9   C2   C3    136.82  30.0  3
 V18  Var_37    H10  C9   C2   C3    -98.13  30.0  3
 V18  Var_38    H13  N1   C2   C3    -50.92  30.0  1

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
 V18  chir_01  C4  C9  C5  C3  negativ
 V18  chir_02  C5  C6  C4  C8  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
 V18  plan-1  C11  0.020
 V18  plan-1  C10  0.020
 V18  plan-1  N1   0.020
 V18  plan-1  N2   0.020
 V18  plan-1  C1   0.020
 V18  plan-1  C2   0.020
 V18  plan-1  O2   0.020
 V18  plan-1  H13  0.020
 V18  plan-1  O1   0.020
 V18  plan-2  C14  0.020
 V18  plan-2  C11  0.020
 V18  plan-2  C12  0.020
 V18  plan-2  C13  0.020
 V18  plan-2  N2   0.020
 V18  plan-2  N3   0.020
 V18  plan-2  C15  0.020
 V18  plan-2  C16  0.020
 V18  plan-2  C17  0.020
 V18  plan-2  C18  0.020
 V18  plan-2  C19  0.020
 V18  plan-2  H11  0.020
 V18  plan-2  H12  0.020
 V18  plan-2  H16  0.020
 V18  plan-2  H17  0.020
 V18  plan-2  H18  0.020
 V18  plan-2  H19  0.020

