# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 17:03:16 2022
#   Inital geometry file: a 112 line input string
#   Ligand name: (1,3-dihydro-2H-isoindol-2-yl)[2,4-dihydroxy-3-(hydroxymethyl)-5-(propan-2-yl)phenyl]methanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)c1cc(c(O)c(CO)c1O)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
 874  874  (1,3-dihydro-2H-isoindol-2-yl)[2,4-dihydroxy-3-(hydroxymethyl)-5-(propan-2-yl)phenyl]methanone  ligand  45  24  .  2022-03-10  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_874
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
 874  C24  C  CH2   0  -0.280   3.0800   1.1027   1.1608
 874  C23  C  CR56  0   0.044   4.0291   0.9124   0.0199
 874  C22  C  CR16  0  -0.313   5.3921   1.1597  -0.0201
 874  C17  C  CH2   0  -0.271   1.9086   0.2347  -0.8011
 874  C20  C  CR16  0  -0.256   5.4163   0.4003  -2.3131
 874  C10  C  CR6   0   0.296  -2.8603  -0.9844  -0.3833
 874  N16  N  NR5   0  -0.486   1.8170   0.6356   0.6003
 874  C21  C  CR16  0  -0.256   6.0831   0.8990  -1.1972
 874  C19  C  CR16  0  -0.312   4.0493   0.1553  -2.2679
 874  C01  C  CH3   0  -0.664  -1.4901  -4.1413   1.2768
 874  C03  C  CH3   0  -0.634  -3.6972  -3.1322   1.9044
 874  C04  C  CR6   0   0.038  -2.1166  -1.8111   0.4728
 874  C05  C  CR16  0  -0.351  -0.9527  -1.2819   1.0094
 874  C06  C  CR6   0  -0.162  -0.5088  -0.0023   0.7099
 874  C07  C  CR6   0   0.349  -1.2677   0.8008  -0.1356
 874  O08  O  OH1   0  -0.646  -0.8137   2.0395  -0.3958
 874  C09  C  CR6   0  -0.181  -2.4561   0.3160  -0.6932
 874  C12  C  CH2   0  -0.202  -3.2436   1.1658  -1.6566
 874  O13  O  OH1   0  -0.677  -3.2320   2.5151  -1.1979
 874  C18  C  CR56  0   0.050   3.3660   0.4156  -1.0908
 874  H1   H  HCH2  0   0.261   3.3649   0.5168   2.0392
 874  H2   H  HCH2  0   0.260   3.0142   2.1477   1.4781
 874  H3   H  HCR6  0   0.254   5.9117   1.5467   0.8478
 874  H4   H  HCH2  0   0.266   1.5856  -0.7999  -0.9434
 874  H5   H  HCH2  0   0.267   1.2914   0.8655  -1.4451
 874  H6   H  HCR6  0   0.258   5.9677   0.1999  -3.2226
 874  H7   H  HCR6  0   0.257   7.1484   1.0830  -1.2473
 874  H8   H  HCR6  0   0.253   3.5331  -0.2323  -3.1373
 874  H9   H  HCH3  0   0.226  -1.0593  -3.8396   2.2330
 874  H10  H  HCH3  0   0.243  -1.8896  -5.1473   1.4077
 874  H11  H  HCH3  0   0.237  -0.6849  -4.1934   0.5435
 874  H12  H  HCH1  0   0.232  -3.0355  -3.6656  -0.0666
 874  H13  H  HCH3  0   0.226  -4.5458  -2.5185   1.5974
 874  H14  H  HCH3  0   0.233  -4.0779  -4.1287   2.1334
 874  H15  H  HCH3  0   0.228  -3.2983  -2.7032   2.8252
 874  H16  H  HCR6  0   0.258  -0.3562  -1.8877   1.6801
 874  H17  H  HOH1  0   0.473  -1.5562   2.5562  -0.7738
 874  H18  H  HOH1  0   0.480  -4.1924  -2.3217  -0.7456
 874  H19  H  HCH2  0   0.241  -2.7949   1.1006  -2.6548
 874  H20  H  HCH2  0   0.244  -4.2708   0.8084  -1.7422
 874  H21  H  HOH1  0   0.477  -3.4902   3.0872  -1.9283
 874  C14  C  C     0   0.511   0.7250   0.5255   1.3693
 874  O11  O  OH1   0  -0.623  -4.0059  -1.4026  -0.9632
 874  C02  C  CH1   0  -0.353  -2.6047  -3.2005   0.8317
 874  O15  O  O     0  -0.495   0.7371   0.8085   2.5612

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
 874  C21  C20  aromatic  1.392  0.020  1.392
 874  C21  C22  aromatic  1.390  0.020  1.390
 874  C20  C19  aromatic  1.390  0.020  1.390
 874  C22  C23  aromatic  1.386  0.020  1.386
 874  C19  C18  aromatic  1.386  0.020  1.386
 874  C23  C18  aromatic  1.386  0.020  1.386
 874  C23  C24  single    1.496  0.020  1.496
 874  C18  C17  single    1.497  0.020  1.497
 874  C24  N16  single    1.459  0.020  1.459
 874  C17  N16  single    1.461  0.020  1.461
 874  N16  C14  single    1.340  0.020  1.340
 874  C03  C02  single    1.533  0.020  1.533
 874  C14  C06  single    1.495  0.020  1.495
 874  C14  O15  double    1.225  0.020  1.225
 874  C05  C06  aromatic  1.387  0.020  1.387
 874  C05  C04  aromatic  1.387  0.020  1.387
 874  C02  C04  single    1.516  0.020  1.516
 874  C02  C01  single    1.525  0.020  1.525
 874  C06  C07  aromatic  1.391  0.020  1.391
 874  C04  C10  aromatic  1.403  0.020  1.403
 874  C07  O08  single    1.345  0.020  1.345
 874  C07  C09  aromatic  1.399  0.020  1.399
 874  C10  C09  aromatic  1.397  0.020  1.397
 874  C10  O11  single    1.350  0.020  1.350
 874  C09  C12  single    1.507  0.020  1.507
 874  C12  O13  single    1.425  0.020  1.425
 874  C24  H1   single    0.970  0.020  1.090
 874  C24  H2   single    0.970  0.020  1.090
 874  C22  H3   single    0.930  0.020  1.080
 874  C17  H4   single    0.970  0.020  1.090
 874  C17  H5   single    0.970  0.020  1.090
 874  C20  H6   single    0.930  0.020  1.080
 874  C21  H7   single    0.930  0.020  1.080
 874  C19  H8   single    0.930  0.020  1.080
 874  C01  H9   single    0.970  0.020  1.090
 874  C01  H10  single    0.970  0.020  1.090
 874  C01  H11  single    0.970  0.020  1.090
 874  C02  H12  single    0.970  0.020  1.090
 874  C03  H13  single    0.970  0.020  1.090
 874  C03  H14  single    0.970  0.020  1.090
 874  C03  H15  single    0.970  0.020  1.090
 874  C05  H16  single    0.930  0.020  1.080
 874  O08  H17  single    0.850  0.020  0.980
 874  O11  H18  single    0.850  0.020  0.980
 874  C12  H19  single    0.970  0.020  1.090
 874  C12  H20  single    0.970  0.020  1.090
 874  O13  H21  single    0.850  0.020  0.980

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
 874  H2   C24  H1   107.12  3.000
 874  H2   C24  N16  111.42  3.000
 874  H1   C24  N16  111.26  3.000
 874  H2   C24  C23  112.38  3.000
 874  H1   C24  C23  112.28  3.000
 874  N16  C24  C23  102.45  3.000
 874  C18  C23  C22  120.76  3.000
 874  C18  C23  C24  110.69  3.000
 874  C22  C23  C24  128.55  3.000
 874  H3   C22  C21  120.48  3.000
 874  H3   C22  C23  120.83  3.000
 874  C21  C22  C23  118.69  3.000
 874  H5   C17  H4   107.62  3.000
 874  H5   C17  C18  111.48  3.000
 874  H4   C17  C18  112.14  3.000
 874  H5   C17  N16  111.82  3.000
 874  H4   C17  N16  111.48  3.000
 874  C18  C17  N16  102.33  3.000
 874  H6   C20  C19  119.73  3.000
 874  H6   C20  C21  119.73  3.000
 874  C19  C20  C21  120.55  3.000
 874  O11  C10  C09  116.01  3.000
 874  O11  C10  C04  121.95  3.000
 874  C09  C10  C04  122.04  3.000
 874  C14  N16  C17  125.39  3.000
 874  C14  N16  C24  120.76  3.000
 874  C17  N16  C24  113.72  3.000
 874  H7   C21  C20  119.69  3.000
 874  H7   C21  C22  119.79  3.000
 874  C20  C21  C22  120.52  3.000
 874  H8   C19  C18  120.95  3.000
 874  H8   C19  C20  120.39  3.000
 874  C18  C19  C20  118.66  3.000
 874  H11  C01  H10  107.90  3.000
 874  H11  C01  H9   108.12  3.000
 874  H10  C01  H9   107.13  3.000
 874  H11  C01  C02  111.89  3.000
 874  H10  C01  C02  109.66  3.000
 874  H9   C01  C02  111.94  3.000
 874  H15  C03  H14  108.02  3.000
 874  H15  C03  H13  107.49  3.000
 874  H14  C03  H13  107.53  3.000
 874  H15  C03  C02  110.34  3.000
 874  H14  C03  C02  110.79  3.000
 874  H13  C03  C02  112.49  3.000
 874  C05  C04  C02  121.91  3.000
 874  C02  C04  C10  120.92  3.000
 874  C05  C04  C10  117.13  3.000
 874  H16  C05  C06  118.26  3.000
 874  H16  C05  C04  119.25  3.000
 874  C06  C05  C04  122.49  3.000
 874  C07  C06  C05  119.28  3.000
 874  C07  C06  C14  120.95  3.000
 874  C05  C06  C14  119.64  3.000
 874  C09  C07  O08  121.92  3.000
 874  C09  C07  C06  120.36  3.000
 874  O08  C07  C06  117.72  3.000
 874  H17  O08  C07  107.72  3.000
 874  C12  C09  C07  120.21  3.000
 874  C12  C09  C10  121.05  3.000
 874  C07  C09  C10  118.68  3.000
 874  H20  C12  H19  107.12  3.000
 874  H20  C12  O13  110.06  3.000
 874  H19  C12  O13  110.24  3.000
 874  H20  C12  C09  110.95  3.000
 874  H19  C12  C09  109.55  3.000
 874  O13  C12  C09  108.90  3.000
 874  H21  O13  C12  108.43  3.000
 874  C19  C18  C17  128.44  3.000
 874  C17  C18  C23  110.74  3.000
 874  C19  C18  C23  120.81  3.000
 874  O15  C14  C06  121.25  3.000
 874  O15  C14  N16  122.09  3.000
 874  C06  C14  N16  116.64  3.000
 874  H18  O11  C10  111.28  3.000
 874  H12  C02  C04  108.69  3.000
 874  H12  C02  C03  108.14  3.000
 874  C04  C02  C03  110.76  3.000
 874  H12  C02  C01  105.30  3.000
 874  C04  C02  C01  113.53  3.000
 874  C03  C02  C01  110.13  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
 874  CONST_01  C20  C21  C22  C23     0.00   0.0  0
 874  CONST_02  C20  C19  C18  C23     0.00   0.0  0
 874  CONST_03  C19  C20  C21  C22     0.00   0.0  0
 874  CONST_04  C19  C18  C23  C22     0.00   0.0  0
 874  CONST_05  C06  C05  C04  C10     0.00   0.0  0
 874  CONST_06  C06  C07  C09  C10     0.00   0.0  0
 874  CONST_07  C18  C19  C20  C21     0.00   0.0  0
 874  CONST_08  C18  C23  C22  C21     0.00   0.0  0
 874  CONST_09  C07  C06  C05  C04     0.00   0.0  0
 874  CONST_10  C07  C09  C10  C04     0.00   0.0  0
 874  CONST_11  C09  C07  C06  C05     0.00   0.0  0
 874  CONST_12  C09  C10  C04  C05     0.00   0.0  0
 874  CONST_13  C04  C05  C06  C14   180.00   0.0  0
 874  CONST_14  C09  C07  C06  C14   180.00   0.0  0
 874  CONST_15  O08  C07  C09  C10   180.00   0.0  0
 874  CONST_16  C06  C05  C04  C02   180.00   0.0  0
 874  CONST_17  C09  C10  C04  C02   180.00   0.0  0
 874  CONST_18  C12  C09  C10  C04   180.00   0.0  0
 874  CONST_19  O08  C07  C06  C05   180.00   0.0  0
 874  CONST_20  O11  C10  C04  C05   180.00   0.0  0
 874  CONST_21  C12  C09  C07  C06   180.00   0.0  0
 874  CONST_22  O11  C10  C09  C07   180.00   0.0  0
 874  CONST_23  C06  C14  N16  C24   180.00   0.0  0
 874  CONST_24  C06  C14  N16  C17     0.00   0.0  0
 874  CONST_25  H3   C22  C23  C24     0.00   0.0  0
 874  CONST_26  H7   C21  C22  C23   180.00   0.0  0
 874  CONST_27  H8   C19  C18  C23   180.00   0.0  0
 874  CONST_28  H6   C20  C21  C22   180.00   0.0  0
 874  CONST_29  H16  C05  C04  C10   180.00   0.0  0
 874  CONST_30  O15  C14  N16  C24     0.00   0.0  0
 874  CONST_31  O15  C14  N16  C17   180.00   0.0  0
 874  Var_01    C18  C17  N16  C24     2.77  30.0  1
 874  Var_02    N16  C17  C18  C23    -1.84  30.0  1
 874  Var_03    C17  N16  C24  C23    -2.57  30.0  1
 874  Var_04    N16  C24  C23  C22  -178.38  30.0  1
 874  Var_05    C05  C06  C14  N16   107.90  30.0  2
 874  Var_06    C03  C02  C04  C10   -78.55  30.0  2
 874  Var_07    O13  C12  C09  C10   142.77  30.0  2
 874  Var_08    H13  C03  C02  C04    57.26  30.0  3
 874  Var_09    H9   C01  C02  C04    67.73  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
 874  plan-1  C10  0.020
 874  plan-1  C04  0.020
 874  plan-1  C05  0.020
 874  plan-1  C06  0.020
 874  plan-1  C07  0.020
 874  plan-1  O08  0.020
 874  plan-1  C09  0.020
 874  plan-1  C12  0.020
 874  plan-1  H16  0.020
 874  plan-1  C14  0.020
 874  plan-1  O11  0.020
 874  plan-1  C02  0.020
 874  plan-2  C24  0.020
 874  plan-2  C23  0.020
 874  plan-2  C22  0.020
 874  plan-2  C17  0.020
 874  plan-2  C20  0.020
 874  plan-2  C21  0.020
 874  plan-2  C19  0.020
 874  plan-2  C18  0.020
 874  plan-2  H3   0.020
 874  plan-2  H6   0.020
 874  plan-2  H7   0.020
 874  plan-2  H8   0.020
 874  plan-3  C24  0.020
 874  plan-3  C17  0.020
 874  plan-3  N16  0.020
 874  plan-3  C06  0.020
 874  plan-3  C14  0.020
 874  plan-3  O15  0.020

