# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 04:18:05 2021
#   Inital geometry file: a 91 line input string
#   Ligand name: 2-(isoquinolin-4-yl)-N-phenylacetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C(Cc1cncc2ccccc12)Nc3ccccc3
#
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
 UGG  UGG  2-(isoquinolin-4-yl)-N-phenylacetamide  ligand  34  20  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_UGG
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
 UGG  N1   N  NH1   0  -0.745   9.2452  -0.4976  22.1530
 UGG  C4   C  CR16  0  -0.092   5.2877   1.0736  17.5930
 UGG  C5   C  CR66  0  -0.010   5.1153   1.3301  18.9736
 UGG  C6   C  CR16  0  -0.298   4.1332   2.2277  19.4451
 UGG  C7   C  CR16  0  -0.259   3.9963   2.4527  20.7873
 UGG  C8   C  CR16  0  -0.235   4.8360   1.7853  21.7024
 UGG  C10  C  CR66  0   0.216   5.9609   0.6581  19.8872
 UGG  C13  C  CR16  0  -0.244  11.9668   1.5481  23.6485
 UGG  C15  C  CR16  0  -0.245  11.1888  -0.0710  25.2272
 UGG  O    O  O     0  -0.450   9.3615   0.8662  20.3328
 UGG  C    C  C     0   0.547   8.8938  -0.0990  20.9058
 UGG  C11  C  CR6   0   0.373  10.1956   0.0434  23.0268
 UGG  C16  C  CR16  0  -0.346  10.2741  -0.5334  24.2973
 UGG  C14  C  CR16  0  -0.272  12.0442   0.9766  24.9095
 UGG  C12  C  CR16  0  -0.315  11.0541   1.0952  22.7039
 UGG  C1   C  CH2   0  -0.734   7.8621  -0.9977  20.2424
 UGG  C2   C  CR6   0   0.047   6.9313  -0.2323  19.3537
 UGG  C9   C  CR16  0  -0.322   5.7950   0.9089  21.2685
 UGG  N    N  N     0  -0.406   6.1826   0.2550  17.1166
 UGG  C3   C  CR16  0  -0.141   6.9876  -0.3829  17.9946
 UGG  H1   H  HNH1  0   0.419   8.7539  -1.3015  22.5136
 UGG  H2   H  HCR6  0   0.268   4.6434   1.5806  16.8795
 UGG  H3   H  HCR6  0   0.263   3.4939   2.7337  18.7320
 UGG  H4   H  HCR6  0   0.267   3.2451   3.1400  21.1534
 UGG  H5   H  HCR6  0   0.269   4.7190   1.9699  22.7622
 UGG  H6   H  HCR6  0   0.259  12.6269   2.3644  23.3844
 UGG  H7   H  HCR6  0   0.260  11.2298  -0.5327  26.2051
 UGG  H8   H  HCR6  0   0.271   9.6121  -1.3518  24.5570
 UGG  H9   H  HCR6  0   0.256  12.7592   1.3412  25.6347
 UGG  H10  H  HCR6  0   0.280  11.0213   1.5597  21.7325
 UGG  H11  H  HCH2  0   0.291   7.3069  -1.5825  20.9806
 UGG  H12  H  HCH2  0   0.317   8.4183  -1.7257  19.6438
 UGG  H13  H  HCR6  0   0.249   6.4229   0.4088  21.9942
 UGG  H14  H  HCR6  0   0.262   7.7168  -1.0576  17.5587

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
 UGG  N    C4   aromatic  1.303  0.020  1.303
 UGG  N    C3   aromatic  1.351  0.020  1.351
 UGG  C4   C5   aromatic  1.415  0.020  1.415
 UGG  C3   C2   aromatic  1.369  0.020  1.369
 UGG  C5   C6   aromatic  1.412  0.020  1.412
 UGG  C5   C10  aromatic  1.415  0.020  1.415
 UGG  C2   C10  aromatic  1.421  0.020  1.421
 UGG  C2   C1   single    1.497  0.020  1.497
 UGG  C6   C7   aromatic  1.368  0.020  1.368
 UGG  C10  C9   aromatic  1.414  0.020  1.414
 UGG  C1   C    single    1.521  0.020  1.521
 UGG  O    C    double    1.216  0.020  1.216
 UGG  C    N1   single    1.356  0.020  1.356
 UGG  C7   C8   aromatic  1.410  0.020  1.410
 UGG  C9   C8   aromatic  1.370  0.020  1.370
 UGG  N1   C11  single    1.400  0.020  1.400
 UGG  C12  C11  aromatic  1.396  0.020  1.396
 UGG  C12  C13  aromatic  1.389  0.020  1.389
 UGG  C11  C16  aromatic  1.398  0.020  1.398
 UGG  C13  C14  aromatic  1.387  0.020  1.387
 UGG  C16  C15  aromatic  1.384  0.020  1.384
 UGG  C14  C15  aromatic  1.389  0.020  1.389
 UGG  N1   H1   single    0.860  0.020  1.020
 UGG  C4   H2   single    0.930  0.020  1.080
 UGG  C6   H3   single    0.930  0.020  1.080
 UGG  C7   H4   single    0.930  0.020  1.080
 UGG  C8   H5   single    0.930  0.020  1.080
 UGG  C13  H6   single    0.930  0.020  1.080
 UGG  C15  H7   single    0.930  0.020  1.080
 UGG  C16  H8   single    0.930  0.020  1.080
 UGG  C14  H9   single    0.930  0.020  1.080
 UGG  C12  H10  single    0.930  0.020  1.080
 UGG  C1   H11  single    0.970  0.020  1.090
 UGG  C1   H12  single    0.970  0.020  1.090
 UGG  C9   H13  single    0.930  0.020  1.080
 UGG  C3   H14  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
 UGG  H1   N1   C11  114.55  3.000
 UGG  H1   N1   C    115.91  3.000
 UGG  C11  N1   C    129.54  3.000
 UGG  H2   C4   N    117.39  3.000
 UGG  H2   C4   C5   118.94  3.000
 UGG  N    C4   C5   123.67  3.000
 UGG  C10  C5   C6   120.15  3.000
 UGG  C10  C5   C4   118.11  3.000
 UGG  C6   C5   C4   121.74  3.000
 UGG  H3   C6   C7   120.67  3.000
 UGG  H3   C6   C5   119.20  3.000
 UGG  C7   C6   C5   120.13  3.000
 UGG  H4   C7   C8   119.64  3.000
 UGG  H4   C7   C6   120.40  3.000
 UGG  C8   C7   C6   119.96  3.000
 UGG  H5   C8   C9   119.68  3.000
 UGG  H5   C8   C7   119.37  3.000
 UGG  C9   C8   C7   120.95  3.000
 UGG  C9   C10  C2   123.93  3.000
 UGG  C9   C10  C5   118.46  3.000
 UGG  C2   C10  C5   117.61  3.000
 UGG  H6   C13  C12  118.72  3.000
 UGG  H6   C13  C14  119.91  3.000
 UGG  C12  C13  C14  121.37  3.000
 UGG  H7   C15  C14  120.34  3.000
 UGG  H7   C15  C16  119.32  3.000
 UGG  C14  C15  C16  120.35  3.000
 UGG  C1   C    O    121.63  3.000
 UGG  O    C    N1   124.55  3.000
 UGG  C1   C    N1   113.80  3.000
 UGG  C12  C11  C16  119.13  3.000
 UGG  C16  C11  N1   116.50  3.000
 UGG  C12  C11  N1   124.37  3.000
 UGG  H8   C16  C11  119.67  3.000
 UGG  H8   C16  C15  119.66  3.000
 UGG  C11  C16  C15  120.67  3.000
 UGG  H9   C14  C15  120.52  3.000
 UGG  H9   C14  C13  120.51  3.000
 UGG  C15  C14  C13  118.97  3.000
 UGG  H10  C12  C11  120.99  3.000
 UGG  H10  C12  C13  119.51  3.000
 UGG  C11  C12  C13  119.51  3.000
 UGG  H12  C1   H11  105.76  3.000
 UGG  H12  C1   C2   109.35  3.000
 UGG  H11  C1   C2   111.01  3.000
 UGG  H12  C1   C    106.67  3.000
 UGG  H11  C1   C    111.48  3.000
 UGG  C2   C1   C    112.25  3.000
 UGG  C3   C2   C1   120.50  3.000
 UGG  C1   C2   C10  121.46  3.000
 UGG  C3   C2   C10  118.03  3.000
 UGG  H13  C9   C10  120.34  3.000
 UGG  H13  C9   C8   119.31  3.000
 UGG  C10  C9   C8   120.35  3.000
 UGG  C3   N    C4   117.91  3.000
 UGG  H14  C3   N    115.65  3.000
 UGG  H14  C3   C2   119.68  3.000
 UGG  N    C3   C2   124.67  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
 UGG  CONST_01  C2   C3   N    C4     0.00   0.0  0
 UGG  CONST_02  C7   C6   C5   C4   180.00   0.0  0
 UGG  CONST_03  C2   C10  C5   C4     0.00   0.0  0
 UGG  CONST_04  C9   C10  C5   C4   180.00   0.0  0
 UGG  CONST_05  C3   N    C4   C5     0.00   0.0  0
 UGG  CONST_06  C8   C7   C6   C5     0.00   0.0  0
 UGG  CONST_07  C3   C2   C10  C5     0.00   0.0  0
 UGG  CONST_08  C8   C9   C10  C5     0.00   0.0  0
 UGG  CONST_09  N    C4   C5   C6   180.00   0.0  0
 UGG  CONST_10  C2   C10  C5   C6   180.00   0.0  0
 UGG  CONST_11  C9   C10  C5   C6     0.00   0.0  0
 UGG  CONST_12  C9   C8   C7   C6     0.00   0.0  0
 UGG  CONST_13  C10  C5   C6   C7     0.00   0.0  0
 UGG  CONST_14  C10  C9   C8   C7     0.00   0.0  0
 UGG  CONST_15  C2   C10  C9   C8   180.00   0.0  0
 UGG  CONST_16  N    C4   C5   C10    0.00   0.0  0
 UGG  CONST_17  N    C3   C2   C10    0.00   0.0  0
 UGG  CONST_18  C16  C11  C12  C13    0.00   0.0  0
 UGG  CONST_19  C16  C15  C14  C13    0.00   0.0  0
 UGG  CONST_20  C12  C11  C16  C15    0.00   0.0  0
 UGG  CONST_21  C12  C13  C14  C15    0.00   0.0  0
 UGG  CONST_22  C14  C13  C12  C11    0.00   0.0  0
 UGG  CONST_23  C14  C15  C16  C11    0.00   0.0  0
 UGG  CONST_24  C3   C2   C10  C9   180.00   0.0  0
 UGG  CONST_25  C13  C12  C11  N1   180.00   0.0  0
 UGG  CONST_26  C15  C16  C11  N1   180.00   0.0  0
 UGG  CONST_27  C1   C2   C10  C5   180.00   0.0  0
 UGG  CONST_28  N    C3   C2   C1   180.00   0.0  0
 UGG  CONST_29  C9   C10  C2   C1     0.00   0.0  0
 UGG  CONST_30  H14  C3   N    C4   180.00   0.0  0
 UGG  CONST_31  H3   C6   C5   C4     0.00   0.0  0
 UGG  CONST_32  H4   C7   C6   C5   180.00   0.0  0
 UGG  CONST_33  H13  C9   C10  C5   180.00   0.0  0
 UGG  CONST_34  H2   C4   C5   C6     0.00   0.0  0
 UGG  CONST_35  H5   C8   C7   C6   180.00   0.0  0
 UGG  CONST_36  H7   C15  C14  C13  180.00   0.0  0
 UGG  CONST_37  H6   C13  C14  C15  180.00   0.0  0
 UGG  CONST_38  H10  C12  C11  C16  180.00   0.0  0
 UGG  CONST_39  H9   C14  C15  C16  180.00   0.0  0
 UGG  CONST_40  H8   C16  C15  C14  180.00   0.0  0
 UGG  CONST_41  C12  C11  N1   C      0.00   0.0  0
 UGG  CONST_42  C16  C11  N1   C    180.00   0.0  0
 UGG  CONST_43  H1   N1   C11  C16    0.00   0.0  0
 UGG  CONST_44  C11  N1   C    O      0.00   0.0  0
 UGG  CONST_45  C1   C    N1   C11  180.00   0.0  0
 UGG  Var_01    C    C1   C2   C10  -70.12  30.0  2
 UGG  Var_02    C2   C1   C    N1   146.31  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
 UGG  plan-1  N1   0.020
 UGG  plan-1  C13  0.020
 UGG  plan-1  C15  0.020
 UGG  plan-1  C11  0.020
 UGG  plan-1  C16  0.020
 UGG  plan-1  C14  0.020
 UGG  plan-1  C12  0.020
 UGG  plan-1  H6   0.020
 UGG  plan-1  H7   0.020
 UGG  plan-1  H8   0.020
 UGG  plan-1  H9   0.020
 UGG  plan-1  H10  0.020
 UGG  plan-2  C4   0.020
 UGG  plan-2  C5   0.020
 UGG  plan-2  C6   0.020
 UGG  plan-2  C7   0.020
 UGG  plan-2  C8   0.020
 UGG  plan-2  C10  0.020
 UGG  plan-2  C1   0.020
 UGG  plan-2  C2   0.020
 UGG  plan-2  C9   0.020
 UGG  plan-2  N    0.020
 UGG  plan-2  C3   0.020
 UGG  plan-2  H2   0.020
 UGG  plan-2  H3   0.020
 UGG  plan-2  H4   0.020
 UGG  plan-2  H5   0.020
 UGG  plan-2  H13  0.020
 UGG  plan-2  H14  0.020
 UGG  plan-3  N1   0.020
 UGG  plan-3  O    0.020
 UGG  plan-3  C    0.020
 UGG  plan-3  C11  0.020
 UGG  plan-3  C1   0.020
 UGG  plan-3  H1   0.020

