# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 21:06:30 2020
#   Inital geometry file: a 109 line input string
#   Ligand name: 4-(1,3-dihydro-2H-isoindole-2-carbonyl)-5-hydroxy-2-(propan-2-yl)benzaldehyde
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)c1cc(c(O)cc1C=O)C(=O)N2Cc3ccccc3C2
#
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
 83S  83S  4-(1,3-dihydro-2H-isoindole-2-carbonyl)-5-hydroxy-2-(propan-2-yl)benzaldehyde  ligand  42  23  .  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_83S
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
 83S  C23  C  CH2   0  -0.281  -1.7893   0.0423  -0.7898
 83S  C17  C  CR56  0   0.046  -3.9179  -0.5577   0.0712
 83S  C20  C  CR16  0  -0.256  -5.3839   0.6441  -1.9375
 83S  C11  C  C1    0   0.106   4.3807   0.8077  -1.3829
 83S  C18  C  CR16  0  -0.312  -5.3012  -0.6246   0.1167
 83S  C19  C  CR16  0  -0.254  -6.0315  -0.0175  -0.8975
 83S  C21  C  CR16  0  -0.310  -3.9966   0.7085  -1.9780
 83S  C01  C  CH3   0  -0.639   2.4511   3.5170   0.8841
 83S  C03  C  CH3   0  -0.643   3.5732   2.0096   2.5733
 83S  C04  C  CR6   0   0.182   2.6438   1.0646   0.4333
 83S  C05  C  CR16  0  -0.325   1.4532   0.5901   0.9766
 83S  C06  C  CR6   0  -0.135   0.7482  -0.4700   0.4293
 83S  C07  C  CR6   0   0.355   1.2568  -1.1294  -0.6945
 83S  O08  O  OH1   0  -0.619   0.6550  -2.1829  -1.2823
 83S  C09  C  CR16  0  -0.347   2.4435  -0.6831  -1.2463
 83S  C10  C  CR6   0  -0.096   3.1313   0.4029  -0.7037
 83S  O12  O  O     0  -0.379   4.8202   0.2536  -2.3646
 83S  O14  O  O     0  -0.469  -0.4656  -1.4049   2.2376
 83S  N15  N  NR5   0  -0.496  -1.6489  -0.7481   0.4367
 83S  C16  C  CH2   0  -0.280  -2.9275  -1.1197   1.0403
 83S  C22  C  CR56  0   0.053  -3.2745   0.1019  -0.9630
 83S  H1   H  HCH2  0   0.274  -1.3522   1.0374  -0.6729
 83S  H2   H  HCH2  0   0.271  -1.3047  -0.4350  -1.6441
 83S  H3   H  HCR6  0   0.259  -5.9653   1.1110  -2.7218
 83S  H4   H  H     0   0.201   4.9206   1.6635  -0.9544
 83S  H5   H  HCR6  0   0.257  -5.8065  -1.1382   0.9251
 83S  H6   H  HCR6  0   0.259  -7.1128  -0.0597  -0.8792
 83S  H7   H  HCR6  0   0.256  -3.4937   1.2207  -2.7887
 83S  H8   H  HCH3  0   0.235   2.9391   4.3852   1.3289
 83S  H9   H  HCH3  0   0.235   2.3005   3.7232  -0.1760
 83S  H10  H  HCH3  0   0.224   1.4675   3.4152   1.3470
 83S  H11  H  HCH1  0   0.251   4.2686   2.4533   0.6264
 83S  H12  H  HCH3  0   0.224   2.6517   1.8647   3.1385
 83S  H13  H  HCH3  0   0.235   4.1988   1.1282   2.7172
 83S  H14  H  HCH3  0   0.236   4.0928   2.8633   3.0101
 83S  H15  H  HCR6  0   0.270   1.0449   1.0753   1.8552
 83S  H16  H  HOH1  0   0.479  -0.1021  -2.5025  -0.7786
 83S  H17  H  HCR6  0   0.276   2.8409  -1.1944  -2.1147
 83S  H18  H  HCH2  0   0.267  -3.0340  -0.6855   2.0383
 83S  H19  H  HCH2  0   0.269  -3.0116  -2.2043   1.1465
 83S  C13  C  C     0   0.480  -0.5061  -0.9166   1.1179
 83S  C02  C  CH1   0  -0.357   3.3012   2.2622   1.0903

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
 83S  C03  C02  single    1.529  0.020  1.529
 83S  C11  C10  single    1.479  0.020  1.479
 83S  C11  O12  double    1.210  0.020  1.210
 83S  C09  C10  aromatic  1.395  0.020  1.395
 83S  C09  C07  aromatic  1.383  0.020  1.383
 83S  O08  C07  single    1.348  0.020  1.348
 83S  C10  C04  aromatic  1.403  0.020  1.403
 83S  C07  C06  aromatic  1.399  0.020  1.399
 83S  O14  C13  double    1.222  0.020  1.222
 83S  C04  C02  single    1.516  0.020  1.516
 83S  C04  C05  aromatic  1.392  0.020  1.392
 83S  C06  C05  aromatic  1.386  0.020  1.386
 83S  C06  C13  single    1.499  0.020  1.499
 83S  C02  C01  single    1.530  0.020  1.530
 83S  C13  N15  single    1.341  0.020  1.341
 83S  N15  C16  single    1.462  0.020  1.462
 83S  N15  C23  single    1.466  0.020  1.466
 83S  C16  C17  single    1.495  0.020  1.495
 83S  C23  C22  single    1.496  0.020  1.496
 83S  C17  C22  aromatic  1.385  0.020  1.385
 83S  C17  C18  aromatic  1.386  0.020  1.386
 83S  C22  C21  aromatic  1.386  0.020  1.386
 83S  C18  C19  aromatic  1.389  0.020  1.389
 83S  C21  C20  aromatic  1.389  0.020  1.389
 83S  C19  C20  aromatic  1.392  0.020  1.392
 83S  C23  H1   single    0.970  0.020  1.090
 83S  C23  H2   single    0.970  0.020  1.090
 83S  C20  H3   single    0.930  0.020  1.080
 83S  C11  H4   single    0.930  0.020  1.080
 83S  C18  H5   single    0.930  0.020  1.080
 83S  C19  H6   single    0.930  0.020  1.080
 83S  C21  H7   single    0.930  0.020  1.080
 83S  C01  H8   single    0.970  0.020  1.090
 83S  C01  H9   single    0.970  0.020  1.090
 83S  C01  H10  single    0.970  0.020  1.090
 83S  C02  H11  single    0.970  0.020  1.090
 83S  C03  H12  single    0.970  0.020  1.090
 83S  C03  H13  single    0.970  0.020  1.090
 83S  C03  H14  single    0.970  0.020  1.090
 83S  C05  H15  single    0.930  0.020  1.080
 83S  O08  H16  single    0.850  0.020  0.980
 83S  C09  H17  single    0.930  0.020  1.080
 83S  C16  H18  single    0.970  0.020  1.090
 83S  C16  H19  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
 83S  H2   C23  H1   107.71  3.000
 83S  H2   C23  C22  111.54  3.000
 83S  H1   C23  C22  111.90  3.000
 83S  H2   C23  N15  112.11  3.000
 83S  H1   C23  N15  111.29  3.000
 83S  C22  C23  N15  102.32  3.000
 83S  C22  C17  C16  110.81  3.000
 83S  C22  C17  C18  120.74  3.000
 83S  C16  C17  C18  128.45  3.000
 83S  H3   C20  C21  119.69  3.000
 83S  H3   C20  C19  119.77  3.000
 83S  C21  C20  C19  120.54  3.000
 83S  H4   C11  O12  119.64  3.000
 83S  H4   C11  C10  116.70  3.000
 83S  O12  C11  C10  123.66  3.000
 83S  H5   C18  C19  120.46  3.000
 83S  H5   C18  C17  120.88  3.000
 83S  C19  C18  C17  118.67  3.000
 83S  H6   C19  C18  119.72  3.000
 83S  H6   C19  C20  119.72  3.000
 83S  C18  C19  C20  120.55  3.000
 83S  H7   C21  C22  120.90  3.000
 83S  H7   C21  C20  120.50  3.000
 83S  C22  C21  C20  118.60  3.000
 83S  H10  C01  H9   107.78  3.000
 83S  H10  C01  H8   107.72  3.000
 83S  H9   C01  H8   107.92  3.000
 83S  H10  C01  C02  111.54  3.000
 83S  H9   C01  C02  111.28  3.000
 83S  H8   C01  C02  110.45  3.000
 83S  H14  C03  H13  107.85  3.000
 83S  H14  C03  H12  107.39  3.000
 83S  H13  C03  H12  108.00  3.000
 83S  H14  C03  C02  110.12  3.000
 83S  H13  C03  C02  111.33  3.000
 83S  H12  C03  C02  111.98  3.000
 83S  C10  C04  C05  116.92  3.000
 83S  C05  C04  C02  118.10  3.000
 83S  C10  C04  C02  124.97  3.000
 83S  H15  C05  C06  118.11  3.000
 83S  H15  C05  C04  119.09  3.000
 83S  C06  C05  C04  122.80  3.000
 83S  C13  C06  C07  122.20  3.000
 83S  C13  C06  C05  118.18  3.000
 83S  C07  C06  C05  119.54  3.000
 83S  C09  C07  O08  117.48  3.000
 83S  O08  C07  C06  123.80  3.000
 83S  C09  C07  C06  118.72  3.000
 83S  H16  O08  C07  112.46  3.000
 83S  H17  C09  C10  119.89  3.000
 83S  H17  C09  C07  118.84  3.000
 83S  C10  C09  C07  121.27  3.000
 83S  C09  C10  C04  120.73  3.000
 83S  C04  C10  C11  122.47  3.000
 83S  C09  C10  C11  116.81  3.000
 83S  C16  N15  C13  120.24  3.000
 83S  C16  N15  C23  113.50  3.000
 83S  C13  N15  C23  125.05  3.000
 83S  H19  C16  H18  107.33  3.000
 83S  H19  C16  N15  111.08  3.000
 83S  H18  C16  N15  111.17  3.000
 83S  H19  C16  C17  112.64  3.000
 83S  H18  C16  C17  112.19  3.000
 83S  N15  C16  C17  102.48  3.000
 83S  C21  C22  C17  120.89  3.000
 83S  C21  C22  C23  128.28  3.000
 83S  C17  C22  C23  110.83  3.000
 83S  N15  C13  O14  122.94  3.000
 83S  N15  C13  C06  116.25  3.000
 83S  O14  C13  C06  120.81  3.000
 83S  H11  C02  C04  109.82  3.000
 83S  H11  C02  C03  106.49  3.000
 83S  C04  C02  C03  111.53  3.000
 83S  H11  C02  C01  106.98  3.000
 83S  C04  C02  C01  110.41  3.000
 83S  C03  C02  C01  111.42  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
 83S  CONST_01  C20  C21  C22  C17     0.00   0.0  0
 83S  CONST_02  C20  C19  C18  C17     0.00   0.0  0
 83S  CONST_03  C21  C22  C17  C18     0.00   0.0  0
 83S  CONST_04  C21  C20  C19  C18     0.00   0.0  0
 83S  CONST_05  C22  C17  C18  C19     0.00   0.0  0
 83S  CONST_06  C22  C21  C20  C19     0.00   0.0  0
 83S  CONST_07  C07  C09  C10  C04     0.00   0.0  0
 83S  CONST_08  C07  C06  C05  C04     0.00   0.0  0
 83S  CONST_09  C09  C10  C04  C05     0.00   0.0  0
 83S  CONST_10  C09  C07  C06  C05     0.00   0.0  0
 83S  CONST_11  C10  C09  C07  C06     0.00   0.0  0
 83S  CONST_12  C10  C04  C05  C06     0.00   0.0  0
 83S  CONST_13  C07  C09  C10  C11   180.00   0.0  0
 83S  CONST_14  C05  C04  C10  C11   180.00   0.0  0
 83S  CONST_15  C09  C10  C04  C02   180.00   0.0  0
 83S  CONST_16  C06  C05  C04  C02   180.00   0.0  0
 83S  CONST_17  C13  C06  C05  C04   180.00   0.0  0
 83S  CONST_18  O08  C07  C06  C05   180.00   0.0  0
 83S  CONST_19  C10  C09  C07  O08   180.00   0.0  0
 83S  CONST_20  C13  C06  C07  C09   180.00   0.0  0
 83S  CONST_21  C06  C13  N15  C23     0.00   0.0  0
 83S  CONST_22  C16  N15  C13  C06   180.00   0.0  0
 83S  CONST_23  H7   C21  C22  C23     0.00   0.0  0
 83S  CONST_24  H6   C19  C18  C17   180.00   0.0  0
 83S  CONST_25  H5   C18  C19  C20   180.00   0.0  0
 83S  CONST_26  H3   C20  C19  C18   180.00   0.0  0
 83S  CONST_27  H17  C09  C10  C04   180.00   0.0  0
 83S  CONST_28  H15  C05  C06  C07   180.00   0.0  0
 83S  CONST_29  O14  C13  N15  C23   180.00   0.0  0
 83S  CONST_30  C16  N15  C13  O14     0.00   0.0  0
 83S  Var_01    C17  C16  N15  C23     2.44  30.0  1
 83S  Var_02    N15  C23  C22  C17     1.26  30.0  1
 83S  Var_03    N15  C16  C17  C18   178.90  30.0  1
 83S  Var_04    C22  C23  N15  C16    -2.34  30.0  1
 83S  Var_05    N15  C13  C06  C05   114.61  30.0  2
 83S  Var_06    C10  C04  C02  C01   110.66  30.0  2
 83S  Var_07    O12  C11  C10  C04  -179.94  30.0  2
 83S  Var_08    H12  C03  C02  C04   -63.55  30.0  3
 83S  Var_09    H8   C01  C02  C04  -178.19  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
 83S  plan-1  C11  0.020
 83S  plan-1  C04  0.020
 83S  plan-1  C05  0.020
 83S  plan-1  C06  0.020
 83S  plan-1  C07  0.020
 83S  plan-1  O08  0.020
 83S  plan-1  C09  0.020
 83S  plan-1  C10  0.020
 83S  plan-1  H15  0.020
 83S  plan-1  H17  0.020
 83S  plan-1  C13  0.020
 83S  plan-1  C02  0.020
 83S  plan-2  C23  0.020
 83S  plan-2  C17  0.020
 83S  plan-2  C20  0.020
 83S  plan-2  C18  0.020
 83S  plan-2  C19  0.020
 83S  plan-2  C21  0.020
 83S  plan-2  C16  0.020
 83S  plan-2  C22  0.020
 83S  plan-2  H3   0.020
 83S  plan-2  H5   0.020
 83S  plan-2  H6   0.020
 83S  plan-2  H7   0.020
 83S  plan-3  C23  0.020
 83S  plan-3  C06  0.020
 83S  plan-3  O14  0.020
 83S  plan-3  N15  0.020
 83S  plan-3  C16  0.020
 83S  plan-3  C13  0.020
 83S  plan-4  C11  0.020
 83S  plan-4  C10  0.020
 83S  plan-4  O12  0.020
 83S  plan-4  H4   0.020

