# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 02:38:36 2020
#   Inital geometry file: a 146 line input string
#   Ligand name: 6-{[(2S)-4-methylmorpholin-2-yl]methoxy}-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)N3Cc4ccc(OC[C@@H]5CN(C)CCO5)cc4C3=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
 8GV  8GV  6-{[(2S)-4-methylmorpholin-2-yl]methoxy}-2-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}-2,3-dihydro-1H-isoindol-1-one  ligand  61  33  .  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_8GV
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
 8GV  N1   N  N     0  -0.322  -8.0890  -1.0494  -0.0678
 8GV  N3   N  N     0  -0.331  -7.4392   0.1252  -0.1547
 8GV  C4   C  CR16  0  -0.319  -5.5856   2.2967   0.0451
 8GV  C5   C  CR16  0  -0.362  -3.2746   2.9455  -0.0959
 8GV  C6   C  CR16  0  -0.406   1.9732   1.1106  -0.3490
 8GV  C7   C  CR15  0   0.071  -7.1942  -1.9680   0.1645
 8GV  C8   C  CR56  0  -0.049   0.6159   0.8635  -0.2957
 8GV  C10  C  CR6   0   0.404   2.8316   0.0117  -0.3597
 8GV  C13  C  CR5   0   0.435  -6.1607  -0.0990   0.0247
 8GV  C15  C  CH2   0  -0.296  -1.4022  -0.3375  -0.1964
 8GV  C17  C  CH2   0  -0.284   7.5232  -1.2720  -0.4004
 8GV  C20  C  CH3   0  -0.671  -4.9311  -3.2999   1.4660
 8GV  C21  C  CH3   0  -0.653  -4.1867  -2.6973  -0.8692
 8GV  C1   C  CR16  0  -0.147  -4.6131   3.2813  -0.0066
 8GV  C2   C  CR16  0  -0.306   0.9334  -1.5032  -0.2678
 8GV  C3   C  CR16  0  -0.366   2.3059  -1.2862  -0.3213
 8GV  C9   C  CR56  0   0.086   0.0866  -0.4130  -0.2543
 8GV  N2   N  N     0  -0.498  -3.8800   0.6405  -0.0962
 8GV  N4   N  NR5   0  -0.463  -5.9592  -1.4280   0.2397
 8GV  N5   N  NR5   0  -0.621  -1.6480   1.1019  -0.2003
 8GV  N6   N  NT    0  -0.421   8.8492  -0.6929  -0.3178
 8GV  O2   O  O2    0  -0.488   6.6126   0.6097   0.8122
 8GV  O3   O  O2    0  -0.474   4.1468   0.2882  -0.4082
 8GV  C11  C  CR6   0   0.207  -5.1615   0.9743  -0.0058
 8GV  C12  C  CR6   0   0.526  -2.9521   1.5852  -0.1307
 8GV  C23  C  CH2   0  -0.196   5.0811  -0.7723  -0.3443
 8GV  C14  C  CR5   0   0.567  -0.4854   1.8408  -0.2630
 8GV  C16  C  CH2   0  -0.302   8.9752   0.1122   0.8816
 8GV  C18  C  CH2   0  -0.191   7.9008   1.1796   0.8980
 8GV  C19  C  CH1   0   0.003   6.4686  -0.1744  -0.3508
 8GV  H1   H  HCR6  0   0.273  -6.6343   2.5409   0.1264
 8GV  H2   H  HCR6  0   0.296  -2.5190   3.7107  -0.1299
 8GV  H3   H  HCR6  0   0.267   2.3664   2.1195  -0.3792
 8GV  H4   H  HCR5  0   0.304  -7.3962  -3.0200   0.2850
 8GV  H5   H  HCH2  0   0.283  -1.8771  -0.8139  -1.0555
 8GV  H6   H  HCH2  0   0.280  -1.8064  -0.7981   0.7072
 8GV  H7   H  HCH2  0   0.246   7.4313  -1.8182  -1.3429
 8GV  H8   H  HCH2  0   0.197   7.3416  -1.9969   0.4144
 8GV  H9   H  HCH3  0   0.257  -3.9640  -3.7385   1.7092
 8GV  H10  H  HCH3  0   0.251  -5.3730  -2.9303   2.3911
 8GV  H11  H  HCH3  0   0.234  -5.5594  -4.1003   1.0737
 8GV  H12  H  HCH3  0   0.245  -4.0417  -1.8852  -1.5808
 8GV  H13  H  HCH3  0   0.239  -3.2269  -3.1919  -0.7192
 8GV  H14  H  HCH3  0   0.238  -4.8747  -3.4217  -1.3083
 8GV  H15  H  HCH3  0   0.235   9.7823  -2.2674  -1.3241
 8GV  H16  H  HCH3  0   0.235  10.8618  -1.2407  -0.3805
 8GV  H17  H  HCH3  0   0.195   9.8323  -2.4262   0.4395
 8GV  H19  H  HCR6  0   0.279  -4.8962   4.3248   0.0298
 8GV  H20  H  HCR6  0   0.265   0.5540  -2.5166  -0.2362
 8GV  H21  H  HCR6  0   0.290   2.9595  -2.1472  -0.3327
 8GV  H23  H  HCH2  0   0.233   4.9334  -1.3688   0.5638
 8GV  H24  H  HCH2  0   0.237   4.9732  -1.4417  -1.2052
 8GV  H25  H  HCH2  0   0.197   8.9036  -0.5005   1.7979
 8GV  H26  H  HCH2  0   0.241   9.9568   0.5929   0.8938
 8GV  H27  H  HCH2  0   0.203   8.0665   1.8789   0.0667
 8GV  H28  H  HCH2  0   0.240   7.9415   1.7474   1.8283
 8GV  H29  H  HCH1  0   0.220   6.5879   0.4563  -1.2461
 8GV  C24  C  CH1   0  -0.129  -4.7162  -2.1811   0.4591
 8GV  O1   O  O     0  -0.448  -0.3886   3.0506  -0.2836
 8GV  C22  C  CH3   0  -0.518   9.8755  -1.7070  -0.3925
 8GV  H18  H  HCH1  0   0.281  -4.0081  -1.4728   0.8782

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
 8GV  N3   N1   aromatic  1.345  0.020  1.345
 8GV  N3   C13  aromatic  1.310  0.020  1.310
 8GV  N1   C7   aromatic  1.303  0.020  1.303
 8GV  C4   C1   aromatic  1.385  0.020  1.385
 8GV  C4   C11  aromatic  1.390  0.020  1.390
 8GV  C13  C11  single    1.467  0.020  1.467
 8GV  C13  N4   aromatic  1.361  0.020  1.361
 8GV  C7   N4   aromatic  1.350  0.020  1.350
 8GV  C1   C5   aromatic  1.383  0.020  1.383
 8GV  C11  N2   aromatic  1.327  0.020  1.327
 8GV  N4   C24  single    1.470  0.020  1.470
 8GV  C5   C12  aromatic  1.399  0.020  1.399
 8GV  N2   C12  aromatic  1.325  0.020  1.325
 8GV  C12  N5   single    1.392  0.020  1.392
 8GV  C20  C24  single    1.521  0.020  1.521
 8GV  C24  C21  single    1.520  0.020  1.520
 8GV  N5   C14  single    1.379  0.020  1.379
 8GV  N5   C15  single    1.460  0.020  1.460
 8GV  O1   C14  double    1.214  0.020  1.214
 8GV  C14  C8   single    1.473  0.020  1.473
 8GV  C15  C9   single    1.492  0.020  1.492
 8GV  C8   C9   aromatic  1.382  0.020  1.382
 8GV  C8   C6   aromatic  1.381  0.020  1.381
 8GV  C9   C2   aromatic  1.381  0.020  1.381
 8GV  C6   C10  aromatic  1.394  0.020  1.394
 8GV  C2   C3   aromatic  1.391  0.020  1.391
 8GV  C23  O3   single    1.415  0.020  1.415
 8GV  C23  C19  single    1.511  0.020  1.511
 8GV  C10  C3   aromatic  1.401  0.020  1.401
 8GV  C10  O3   single    1.345  0.020  1.345
 8GV  C17  C19  single    1.523  0.020  1.523
 8GV  C17  N6   single    1.449  0.020  1.449
 8GV  C19  O2   single    1.410  0.020  1.410
 8GV  C22  N6   single    1.445  0.020  1.445
 8GV  N6   C16  single    1.450  0.020  1.450
 8GV  O2   C18  single    1.411  0.020  1.411
 8GV  C18  C16  single    1.515  0.020  1.515
 8GV  C4   H1   single    0.930  0.020  1.080
 8GV  C5   H2   single    0.930  0.020  1.080
 8GV  C6   H3   single    0.930  0.020  1.080
 8GV  C7   H4   single    0.930  0.020  1.080
 8GV  C15  H5   single    0.970  0.020  1.090
 8GV  C15  H6   single    0.970  0.020  1.090
 8GV  C17  H7   single    0.970  0.020  1.090
 8GV  C17  H8   single    0.970  0.020  1.090
 8GV  C20  H9   single    0.970  0.020  1.090
 8GV  C20  H10  single    0.970  0.020  1.090
 8GV  C20  H11  single    0.970  0.020  1.090
 8GV  C21  H12  single    0.970  0.020  1.090
 8GV  C21  H13  single    0.970  0.020  1.090
 8GV  C21  H14  single    0.970  0.020  1.090
 8GV  C22  H15  single    0.970  0.020  1.090
 8GV  C22  H16  single    0.970  0.020  1.090
 8GV  C22  H17  single    0.970  0.020  1.090
 8GV  C24  H18  single    0.970  0.020  1.090
 8GV  C1   H19  single    0.930  0.020  1.080
 8GV  C2   H20  single    0.930  0.020  1.080
 8GV  C3   H21  single    0.930  0.020  1.080
 8GV  C23  H23  single    0.970  0.020  1.090
 8GV  C23  H24  single    0.970  0.020  1.090
 8GV  C16  H25  single    0.970  0.020  1.090
 8GV  C16  H26  single    0.970  0.020  1.090
 8GV  C18  H27  single    0.970  0.020  1.090
 8GV  C18  H28  single    0.970  0.020  1.090
 8GV  C19  H29  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
 8GV  C7   N1   N3   107.18  3.000
 8GV  C13  N3   N1   108.25  3.000
 8GV  H1   C4   C11  120.95  3.000
 8GV  H1   C4   C1   121.60  3.000
 8GV  C11  C4   C1   117.44  3.000
 8GV  H2   C5   C12  121.93  3.000
 8GV  H2   C5   C1   120.61  3.000
 8GV  C12  C5   C1   117.45  3.000
 8GV  H3   C6   C10  120.68  3.000
 8GV  H3   C6   C8   121.64  3.000
 8GV  C10  C6   C8   117.67  3.000
 8GV  H4   C7   N4   123.75  3.000
 8GV  H4   C7   N1   125.39  3.000
 8GV  N4   C7   N1   110.86  3.000
 8GV  C14  C8   C9   109.01  3.000
 8GV  C9   C8   C6   122.87  3.000
 8GV  C14  C8   C6   128.11  3.000
 8GV  O3   C10  C3   123.95  3.000
 8GV  O3   C10  C6   116.12  3.000
 8GV  C3   C10  C6   119.93  3.000
 8GV  C11  C13  N4   128.09  3.000
 8GV  N4   C13  N3   109.46  3.000
 8GV  C11  C13  N3   122.46  3.000
 8GV  H6   C15  H5   107.84  3.000
 8GV  H6   C15  N5   110.84  3.000
 8GV  H5   C15  N5   110.79  3.000
 8GV  H6   C15  C9   112.35  3.000
 8GV  H5   C15  C9   112.44  3.000
 8GV  N5   C15  C9   102.58  3.000
 8GV  H8   C17  H7   107.10  3.000
 8GV  H8   C17  C19  109.55  3.000
 8GV  H7   C17  C19  109.27  3.000
 8GV  H8   C17  N6   111.73  3.000
 8GV  H7   C17  N6   109.01  3.000
 8GV  C19  C17  N6   110.11  3.000
 8GV  H11  C20  H10  108.71  3.000
 8GV  H11  C20  H9   107.23  3.000
 8GV  H10  C20  H9   107.88  3.000
 8GV  H11  C20  C24  112.54  3.000
 8GV  H10  C20  C24  111.70  3.000
 8GV  H9   C20  C24  108.57  3.000
 8GV  H14  C21  H13  108.01  3.000
 8GV  H14  C21  H12  108.41  3.000
 8GV  H13  C21  H12  108.11  3.000
 8GV  H14  C21  C24  110.94  3.000
 8GV  H13  C21  C24  109.91  3.000
 8GV  H12  C21  C24  111.35  3.000
 8GV  H19  C1   C5   119.32  3.000
 8GV  H19  C1   C4   120.05  3.000
 8GV  C5   C1   C4   120.63  3.000
 8GV  H20  C2   C9   121.60  3.000
 8GV  H20  C2   C3   119.55  3.000
 8GV  C9   C2   C3   118.85  3.000
 8GV  H21  C3   C2   118.21  3.000
 8GV  H21  C3   C10  120.72  3.000
 8GV  C2   C3   C10  121.07  3.000
 8GV  C2   C9   C15  130.73  3.000
 8GV  C2   C9   C8   119.61  3.000
 8GV  C15  C9   C8   109.67  3.000
 8GV  C12  N2   C11  119.92  3.000
 8GV  C24  N4   C13  130.46  3.000
 8GV  C24  N4   C7   125.24  3.000
 8GV  C13  N4   C7   104.26  3.000
 8GV  C14  N5   C12  127.29  3.000
 8GV  C14  N5   C15  112.73  3.000
 8GV  C12  N5   C15  119.98  3.000
 8GV  C16  N6   C22  111.76  3.000
 8GV  C16  N6   C17  110.40  3.000
 8GV  C22  N6   C17  111.50  3.000
 8GV  C19  O2   C18  111.59  3.000
 8GV  C23  O3   C10  119.35  3.000
 8GV  N2   C11  C13  118.37  3.000
 8GV  N2   C11  C4   122.44  3.000
 8GV  C13  C11  C4   119.19  3.000
 8GV  N5   C12  N2   114.19  3.000
 8GV  N5   C12  C5   123.70  3.000
 8GV  N2   C12  C5   122.10  3.000
 8GV  H24  C23  H23  107.77  3.000
 8GV  H24  C23  C19  109.19  3.000
 8GV  H23  C23  C19  110.03  3.000
 8GV  H24  C23  O3   110.94  3.000
 8GV  H23  C23  O3   110.87  3.000
 8GV  C19  C23  O3   108.04  3.000
 8GV  O1   C14  N5   127.02  3.000
 8GV  O1   C14  C8   126.97  3.000
 8GV  N5   C14  C8   106.01  3.000
 8GV  H26  C16  H25  107.03  3.000
 8GV  H26  C16  C18  109.08  3.000
 8GV  H25  C16  C18  109.63  3.000
 8GV  H26  C16  N6   109.36  3.000
 8GV  H25  C16  N6   111.87  3.000
 8GV  C18  C16  N6   109.79  3.000
 8GV  H28  C18  H27  107.97  3.000
 8GV  H28  C18  C16  110.47  3.000
 8GV  H27  C18  C16  109.47  3.000
 8GV  H28  C18  O2   107.23  3.000
 8GV  H27  C18  O2   110.41  3.000
 8GV  C16  C18  O2   111.24  3.000
 8GV  H29  C19  C23  109.24  3.000
 8GV  H29  C19  O2   109.93  3.000
 8GV  C23  C19  O2   108.08  3.000
 8GV  H29  C19  C17  108.13  3.000
 8GV  O2   C19  C17  110.91  3.000
 8GV  C23  C19  C17  110.54  3.000
 8GV  H18  C24  N4   105.96  3.000
 8GV  H18  C24  C21  109.37  3.000
 8GV  N4   C24  C21  109.76  3.000
 8GV  H18  C24  C20  108.46  3.000
 8GV  C21  C24  C20  112.21  3.000
 8GV  N4   C24  C20  110.87  3.000
 8GV  H17  C22  H16  107.85  3.000
 8GV  H17  C22  H15  107.84  3.000
 8GV  H16  C22  H15  107.82  3.000
 8GV  H17  C22  N6   113.07  3.000
 8GV  H16  C22  N6   109.98  3.000
 8GV  H15  C22  N6   110.12  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
 8GV  CONST_01  C11  C13  N3   N1    180.00   0.0  0
 8GV  CONST_02  N4   C13  N3   N1      0.00   0.0  0
 8GV  CONST_03  C13  N4   C7   N1      0.00   0.0  0
 8GV  CONST_04  N4   C7   N1   N3      0.00   0.0  0
 8GV  CONST_05  C4   C11  C13  N3      0.00   0.0  0
 8GV  CONST_06  N2   C11  C13  N3    180.00   0.0  0
 8GV  CONST_07  C7   N4   C13  N3      0.00   0.0  0
 8GV  CONST_08  C12  C5   C1   C4      0.00   0.0  0
 8GV  CONST_09  N4   C13  C11  C4    180.00   0.0  0
 8GV  CONST_10  C12  N2   C11  C4      0.00   0.0  0
 8GV  CONST_11  C11  C4   C1   C5      0.00   0.0  0
 8GV  CONST_12  C11  N2   C12  C5      0.00   0.0  0
 8GV  CONST_13  C2   C9   C8   C6      0.00   0.0  0
 8GV  CONST_14  C2   C3   C10  C6      0.00   0.0  0
 8GV  CONST_15  C13  N3   N1   C7      0.00   0.0  0
 8GV  CONST_16  C11  C13  N4   C7    180.00   0.0  0
 8GV  CONST_17  C3   C2   C9   C8      0.00   0.0  0
 8GV  CONST_18  C3   C10  C6   C8      0.00   0.0  0
 8GV  CONST_19  C9   C8   C6   C10     0.00   0.0  0
 8GV  CONST_20  C9   C2   C3   C10     0.00   0.0  0
 8GV  CONST_21  C1   C4   C11  C13   180.00   0.0  0
 8GV  CONST_22  C12  N2   C11  C13   180.00   0.0  0
 8GV  CONST_23  N2   C11  C4   C1      0.00   0.0  0
 8GV  CONST_24  N2   C12  C5   C1      0.00   0.0  0
 8GV  CONST_25  N4   C13  C11  N2      0.00   0.0  0
 8GV  CONST_26  N5   C12  C5   C1    180.00   0.0  0
 8GV  CONST_27  C11  N2   C12  N5    180.00   0.0  0
 8GV  CONST_28  C12  N5   C14  C8    180.00   0.0  0
 8GV  CONST_29  C15  N5   C14  C8      0.00   0.0  0
 8GV  CONST_30  C24  N4   C7   N1    180.00   0.0  0
 8GV  CONST_31  C24  N4   C13  N3    180.00   0.0  0
 8GV  CONST_32  O3   C10  C6   C8    180.00   0.0  0
 8GV  CONST_33  C11  C13  N4   C24     0.00   0.0  0
 8GV  CONST_34  O3   C10  C3   C2    180.00   0.0  0
 8GV  CONST_35  O1   C14  N5   C15   180.00   0.0  0
 8GV  CONST_36  C12  N5   C14  O1      0.00   0.0  0
 8GV  CONST_37  H4   C7   N1   N3    180.00   0.0  0
 8GV  CONST_38  H2   C5   C1   C4    180.00   0.0  0
 8GV  CONST_39  H1   C4   C1   C5    180.00   0.0  0
 8GV  CONST_40  H21  C3   C10  C6    180.00   0.0  0
 8GV  CONST_41  H20  C2   C9   C8    180.00   0.0  0
 8GV  CONST_42  H3   C6   C10  C3    180.00   0.0  0
 8GV  CONST_43  H19  C1   C4   C11   180.00   0.0  0
 8GV  Var_01    C14  N5   C12  C5     -0.90  30.0  2
 8GV  Var_02    C18  C16  N6   C17   -56.65  30.0  1
 8GV  Var_03    O2   C18  C16  N6     57.09  30.0  1
 8GV  Var_04    C19  C17  N6   C16    56.42  30.0  1
 8GV  Var_05    H5   C15  C9   C8    118.68  30.0  1
 8GV  Var_06    C20  C24  N4   C7    -39.07  30.0  2
 8GV  Var_07    C19  C23  O3   C10  -177.27  30.0  1
 8GV  Var_08    H15  C22  N6   C17    58.37  30.0  3
 8GV  Var_09    H9   C20  C24  N4   -171.90  30.0  3
 8GV  Var_10    H12  C21  C24  N4     56.02  30.0  3

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
 8GV  chir_01  C19  C23  C17  O2  positiv

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
 8GV  plan-1  N1   0.020
 8GV  plan-1  N3   0.020
 8GV  plan-1  C7   0.020
 8GV  plan-1  C13  0.020
 8GV  plan-1  N4   0.020
 8GV  plan-1  C11  0.020
 8GV  plan-1  H4   0.020
 8GV  plan-1  C24  0.020
 8GV  plan-2  C4   0.020
 8GV  plan-2  C5   0.020
 8GV  plan-2  C13  0.020
 8GV  plan-2  C1   0.020
 8GV  plan-2  N2   0.020
 8GV  plan-2  N5   0.020
 8GV  plan-2  C11  0.020
 8GV  plan-2  C12  0.020
 8GV  plan-2  H1   0.020
 8GV  plan-2  H2   0.020
 8GV  plan-2  H19  0.020
 8GV  plan-3  C6   0.020
 8GV  plan-3  C8   0.020
 8GV  plan-3  C10  0.020
 8GV  plan-3  C15  0.020
 8GV  plan-3  C2   0.020
 8GV  plan-3  C3   0.020
 8GV  plan-3  C9   0.020
 8GV  plan-3  N5   0.020
 8GV  plan-3  O3   0.020
 8GV  plan-3  C12  0.020
 8GV  plan-3  C14  0.020
 8GV  plan-3  H3   0.020
 8GV  plan-3  H20  0.020
 8GV  plan-3  H21  0.020
 8GV  plan-3  O1   0.020

