# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 04:04:54 2020
#   Inital geometry file: a 106 line input string
#   Ligand name: 2-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}-2,3-dihydro-1H-isoindol-1-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)n1cnnc1c2cccc(n2)N3Cc4ccccc4C3=O
#
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
 8GS  8GS  2-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}-2,3-dihydro-1H-isoindol-1-one  ligand  41  24  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_8GS
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
 8GS  C5   C  CR15  0   0.070   4.5226   1.3825  -0.3114
 8GS  C8   C  CR5   0   0.424   3.1894  -0.2893  -0.2383
 8GS  C10  C  CR16  0  -0.318   2.2477  -2.5411   0.0869
 8GS  C13  C  CR6   0   0.523  -0.2447  -1.4238  -0.0210
 8GS  C17  C  CR56  0   0.107  -2.9443   1.0098  -0.2384
 8GS  C20  C  CR16  0  -0.259  -5.7071   1.0257  -0.2707
 8GS  C21  C  CR16  0  -0.293  -5.0480  -0.1902  -0.1769
 8GS  C22  C  CR56  0  -0.069  -3.6618  -0.1693  -0.1621
 8GS  C1   C  CH3   0  -0.671   2.8161   2.9503   1.4979
 8GS  C2   C  CH1   0  -0.125   2.2243   1.9755   0.4911
 8GS  C3   C  CH3   0  -0.653   1.5696   2.6820  -0.6843
 8GS  N4   N  NR5   0  -0.459   3.2537   1.0469   0.0055
 8GS  N6   N  N     0  -0.325   5.1922   0.3379  -0.7094
 8GS  N7   N  N     0  -0.329   4.3536  -0.7144  -0.6620
 8GS  C9   C  CR6   0   0.206   2.0349  -1.1787  -0.0774
 8GS  C11  C  CR16  0  -0.149   1.1301  -3.3527   0.1947
 8GS  C12  C  CR16  0  -0.359  -0.1398  -2.8093   0.1436
 8GS  N14  N  N     0  -0.492   0.8205  -0.6437  -0.1302
 8GS  N15  N  NR5   0  -0.620  -1.4599  -0.7473  -0.0846
 8GS  C16  C  CH2   0  -0.293  -1.4839   0.7075  -0.2010
 8GS  C18  C  CR16  0  -0.320  -3.5972   2.2266  -0.3326
 8GS  C19  C  CR16  0  -0.237  -4.9868   2.2191  -0.3473
 8GS  C23  C  CR5   0   0.563  -2.7248  -1.2987  -0.0660
 8GS  O24  O  O     0  -0.449  -3.0068  -2.4770   0.0121
 8GS  H1   H  HCR5  0   0.306   4.9129   2.3846  -0.2349
 8GS  H2   H  HCR6  0   0.272   3.2477  -2.9464   0.1336
 8GS  H3   H  HCR6  0   0.267  -6.7883   1.0543  -0.2839
 8GS  H4   H  HCR6  0   0.263  -5.5971  -1.1209  -0.1158
 8GS  H5   H  HCH3  0   0.235   3.4983   3.6632   1.0334
 8GS  H6   H  HCH3  0   0.256   2.0070   3.5209   1.9518
 8GS  H7   H  HCH3  0   0.251   3.3461   2.4288   2.2947
 8GS  H8   H  HCH1  0   0.277   1.4837   1.3629   0.9987
 8GS  H9   H  HCH3  0   0.238   2.2897   3.3000  -1.2226
 8GS  H10  H  HCH3  0   0.246   1.1405   1.9644  -1.3822
 8GS  H11  H  HCH3  0   0.239   0.7689   3.3303  -0.3280
 8GS  H12  H  HCR6  0   0.280   1.2461  -4.4204   0.3245
 8GS  H13  H  HCR6  0   0.296  -1.0084  -3.4384   0.2304
 8GS  H14  H  HCH2  0   0.285  -0.9709   1.0342  -1.1067
 8GS  H15  H  HCH2  0   0.283  -0.9868   1.1749   0.6514
 8GS  H16  H  HCR6  0   0.262  -3.0498   3.1585  -0.3936
 8GS  H17  H  HCR6  0   0.270  -5.5229   3.1564  -0.4204

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
 8GS  N6   N7   aromatic  1.346  0.020  1.346
 8GS  N6   C5   aromatic  1.303  0.020  1.303
 8GS  N7   C8   aromatic  1.310  0.020  1.310
 8GS  C5   N4   aromatic  1.350  0.020  1.350
 8GS  C8   N4   aromatic  1.360  0.020  1.360
 8GS  C8   C9   single    1.466  0.020  1.466
 8GS  N4   C2   single    1.469  0.020  1.469
 8GS  C3   C2   single    1.520  0.020  1.520
 8GS  C10  C9   aromatic  1.389  0.020  1.389
 8GS  C10  C11  aromatic  1.385  0.020  1.385
 8GS  C9   N14  aromatic  1.328  0.020  1.328
 8GS  C2   C1   single    1.521  0.020  1.521
 8GS  C11  C12  aromatic  1.382  0.020  1.382
 8GS  N14  C13  aromatic  1.325  0.020  1.325
 8GS  C13  C12  aromatic  1.399  0.020  1.399
 8GS  C13  N15  single    1.392  0.020  1.392
 8GS  C16  N15  single    1.460  0.020  1.460
 8GS  C16  C17  single    1.492  0.020  1.492
 8GS  N15  C23  single    1.380  0.020  1.380
 8GS  C17  C18  aromatic  1.384  0.020  1.384
 8GS  C17  C22  aromatic  1.382  0.020  1.382
 8GS  C23  O24  double    1.214  0.020  1.214
 8GS  C23  C22  single    1.471  0.020  1.471
 8GS  C18  C19  aromatic  1.390  0.020  1.390
 8GS  C22  C21  aromatic  1.386  0.020  1.386
 8GS  C19  C20  aromatic  1.396  0.020  1.396
 8GS  C21  C20  aromatic  1.386  0.020  1.386
 8GS  C5   H1   single    0.930  0.020  1.080
 8GS  C10  H2   single    0.930  0.020  1.080
 8GS  C20  H3   single    0.930  0.020  1.080
 8GS  C21  H4   single    0.930  0.020  1.080
 8GS  C1   H5   single    0.970  0.020  1.090
 8GS  C1   H6   single    0.970  0.020  1.090
 8GS  C1   H7   single    0.970  0.020  1.090
 8GS  C2   H8   single    0.970  0.020  1.090
 8GS  C3   H9   single    0.970  0.020  1.090
 8GS  C3   H10  single    0.970  0.020  1.090
 8GS  C3   H11  single    0.970  0.020  1.090
 8GS  C11  H12  single    0.930  0.020  1.080
 8GS  C12  H13  single    0.930  0.020  1.080
 8GS  C16  H14  single    0.970  0.020  1.090
 8GS  C16  H15  single    0.970  0.020  1.090
 8GS  C18  H16  single    0.930  0.020  1.080
 8GS  C19  H17  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
 8GS  H1   C5   N6   125.50  3.000
 8GS  H1   C5   N4   123.68  3.000
 8GS  N6   C5   N4   110.81  3.000
 8GS  C9   C8   N7   122.58  3.000
 8GS  C9   C8   N4   127.85  3.000
 8GS  N7   C8   N4   109.57  3.000
 8GS  H2   C10  C11  121.58  3.000
 8GS  H2   C10  C9   121.02  3.000
 8GS  C11  C10  C9   117.41  3.000
 8GS  N15  C13  N14  114.33  3.000
 8GS  N15  C13  C12  123.50  3.000
 8GS  N14  C13  C12  122.17  3.000
 8GS  C18  C17  C16  129.91  3.000
 8GS  C18  C17  C22  120.59  3.000
 8GS  C16  C17  C22  109.50  3.000
 8GS  H3   C20  C19  119.51  3.000
 8GS  H3   C20  C21  119.95  3.000
 8GS  C19  C20  C21  120.54  3.000
 8GS  H4   C21  C22  121.30  3.000
 8GS  H4   C21  C20  121.12  3.000
 8GS  C22  C21  C20  117.57  3.000
 8GS  C23  C22  C21  128.76  3.000
 8GS  C21  C22  C17  122.09  3.000
 8GS  C23  C22  C17  109.15  3.000
 8GS  H7   C1   H6   107.89  3.000
 8GS  H7   C1   H5   108.66  3.000
 8GS  H6   C1   H5   107.44  3.000
 8GS  H7   C1   C2   111.50  3.000
 8GS  H6   C1   C2   108.82  3.000
 8GS  H5   C1   C2   112.35  3.000
 8GS  H8   C2   N4   106.00  3.000
 8GS  H8   C2   C3   109.25  3.000
 8GS  N4   C2   C3   109.88  3.000
 8GS  H8   C2   C1   108.49  3.000
 8GS  C3   C2   C1   112.43  3.000
 8GS  N4   C2   C1   110.56  3.000
 8GS  H11  C3   H10  108.17  3.000
 8GS  H11  C3   H9   108.01  3.000
 8GS  H10  C3   H9   108.48  3.000
 8GS  H11  C3   C2   109.88  3.000
 8GS  H10  C3   C2   111.04  3.000
 8GS  H9   C3   C2   111.15  3.000
 8GS  C2   N4   C8   130.34  3.000
 8GS  C2   N4   C5   125.38  3.000
 8GS  C8   N4   C5   104.28  3.000
 8GS  N7   N6   C5   107.20  3.000
 8GS  N6   N7   C8   108.14  3.000
 8GS  N14  C9   C10  122.69  3.000
 8GS  N14  C9   C8   118.12  3.000
 8GS  C10  C9   C8   119.17  3.000
 8GS  H12  C11  C12  119.41  3.000
 8GS  H12  C11  C10  120.07  3.000
 8GS  C12  C11  C10  120.53  3.000
 8GS  H13  C12  C11  120.58  3.000
 8GS  H13  C12  C13  121.87  3.000
 8GS  C11  C12  C13  117.55  3.000
 8GS  C9   N14  C13  119.65  3.000
 8GS  C23  N15  C16  112.60  3.000
 8GS  C23  N15  C13  127.25  3.000
 8GS  C16  N15  C13  120.15  3.000
 8GS  H15  C16  H14  107.80  3.000
 8GS  H15  C16  N15  110.91  3.000
 8GS  H14  C16  N15  110.92  3.000
 8GS  H15  C16  C17  112.24  3.000
 8GS  H14  C16  C17  112.26  3.000
 8GS  N15  C16  C17  102.71  3.000
 8GS  H16  C18  C19  120.64  3.000
 8GS  H16  C18  C17  121.48  3.000
 8GS  C19  C18  C17  117.88  3.000
 8GS  H17  C19  C18  119.43  3.000
 8GS  H17  C19  C20  119.23  3.000
 8GS  C18  C19  C20  121.33  3.000
 8GS  O24  C23  N15  126.99  3.000
 8GS  O24  C23  C22  126.98  3.000
 8GS  N15  C23  C22  106.03  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
 8GS  CONST_01  C8   N7   N6   C5     0.00   0.0  0
 8GS  CONST_02  N7   C8   N4   C5     0.00   0.0  0
 8GS  CONST_03  C9   C8   N4   C5   180.00   0.0  0
 8GS  CONST_04  N6   C5   N4   C8     0.00   0.0  0
 8GS  CONST_05  C11  C10  C9   C8   180.00   0.0  0
 8GS  CONST_06  C13  N14  C9   C8   180.00   0.0  0
 8GS  CONST_09  C13  N14  C9   C10    0.00   0.0  0
 8GS  CONST_10  C13  C12  C11  C10    0.00   0.0  0
 8GS  CONST_11  C20  C19  C18  C17    0.00   0.0  0
 8GS  CONST_12  C20  C21  C22  C17    0.00   0.0  0
 8GS  CONST_13  C18  C17  C22  C21    0.00   0.0  0
 8GS  CONST_14  C18  C19  C20  C21    0.00   0.0  0
 8GS  CONST_15  C19  C18  C17  C22    0.00   0.0  0
 8GS  CONST_16  C19  C20  C21  C22    0.00   0.0  0
 8GS  CONST_17  N7   N6   C5   N4     0.00   0.0  0
 8GS  CONST_18  N6   N7   C8   N4     0.00   0.0  0
 8GS  CONST_20  C9   C8   N7   N6   180.00   0.0  0
 8GS  CONST_22  C12  C11  C10  C9     0.00   0.0  0
 8GS  CONST_23  C12  C13  N14  C9     0.00   0.0  0
 8GS  CONST_24  N14  C9   C10  C11    0.00   0.0  0
 8GS  CONST_25  N14  C13  C12  C11    0.00   0.0  0
 8GS  CONST_26  N15  C13  N14  C9   180.00   0.0  0
 8GS  CONST_27  N15  C13  C12  C11  180.00   0.0  0
 8GS  CONST_28  C22  C23  N15  C13  180.00   0.0  0
 8GS  CONST_29  C16  N15  C23  C22    0.00   0.0  0
 8GS  CONST_30  N6   C5   N4   C2   180.00   0.0  0
 8GS  CONST_31  N7   C8   N4   C2   180.00   0.0  0
 8GS  CONST_32  C9   C8   N4   C2     0.00   0.0  0
 8GS  CONST_33  O24  C23  N15  C13    0.00   0.0  0
 8GS  CONST_34  O24  C23  N15  C16  180.00   0.0  0
 8GS  CONST_35  H1   C5   N4   C8   180.00   0.0  0
 8GS  CONST_36  H2   C10  C9   C8     0.00   0.0  0
 8GS  CONST_37  H13  C12  C11  C10  180.00   0.0  0
 8GS  CONST_38  H12  C11  C12  C13  180.00   0.0  0
 8GS  CONST_39  H17  C19  C18  C17  180.00   0.0  0
 8GS  CONST_40  H4   C21  C22  C17  180.00   0.0  0
 8GS  CONST_41  H16  C18  C19  C20  180.00   0.0  0
 8GS  CONST_42  H3   C20  C21  C22  180.00   0.0  0
 8GS  Var_01    C16  N15  C13  C12  177.40  30.0  2
 8GS  Var_02    H14  C16  N15  C13   59.80  30.0  1
 8GS  Var_03    C3   C2   N4   C5    83.32  30.0  2
 8GS  Var_04    H9   C3   C2   N4   -63.58  30.0  3
 8GS  Var_05    H5   C1   C2   N4    69.76  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
 8GS  plan-1  C5   0.020
 8GS  plan-1  C8   0.020
 8GS  plan-1  C2   0.020
 8GS  plan-1  N4   0.020
 8GS  plan-1  N6   0.020
 8GS  plan-1  N7   0.020
 8GS  plan-1  C9   0.020
 8GS  plan-1  H1   0.020
 8GS  plan-2  C8   0.020
 8GS  plan-2  C10  0.020
 8GS  plan-2  C13  0.020
 8GS  plan-2  C9   0.020
 8GS  plan-2  C11  0.020
 8GS  plan-2  C12  0.020
 8GS  plan-2  N14  0.020
 8GS  plan-2  N15  0.020
 8GS  plan-2  H2   0.020
 8GS  plan-2  H12  0.020
 8GS  plan-2  H13  0.020
 8GS  plan-3  C13  0.020
 8GS  plan-3  C17  0.020
 8GS  plan-3  C20  0.020
 8GS  plan-3  C21  0.020
 8GS  plan-3  C22  0.020
 8GS  plan-3  N15  0.020
 8GS  plan-3  C16  0.020
 8GS  plan-3  C18  0.020
 8GS  plan-3  C19  0.020
 8GS  plan-3  C23  0.020
 8GS  plan-3  O24  0.020
 8GS  plan-3  H3   0.020
 8GS  plan-3  H4   0.020
 8GS  plan-3  H16  0.020
 8GS  plan-3  H17  0.020

