# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May 12 04:14:24 2020
#   Inital geometry file: a 109 line input string
#   Ligand name: 4-{[3-(4-hydroxy-2-methoxyphenyl)propyl]amino}-1H-isoindole-1,3(2H)-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(O)ccc1CCCNc2cccc3C(=O)NC(=O)c23
#
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
 KT1  KT1  4-{[3-(4-hydroxy-2-methoxyphenyl)propyl]amino}-1H-isoindole-1,3(2H)-dione  ligand  42  24  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_KT1
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
 KT1  C21  C  CR16  0  -0.237  -4.2203   2.5210   0.0563
 KT1  C23  C  CR56  0  -0.062  -4.9377   0.2869  -0.0683
 KT1  C22  C  CR16  0  -0.345  -5.2814   1.6151  -0.0713
 KT1  C20  C  CR16  0  -0.356  -2.9068   2.1109   0.1754
 KT1  C17  C  CR6   0   0.362   4.2604   0.1553  -0.6763
 KT1  C19  C  CH3   0  -0.437   4.1283   0.1616  -3.0524
 KT1  C16  C  CR16  0  -0.471   5.4565  -0.5527  -0.6999
 KT1  C11  C  CR6   0   0.016   3.6758   0.5470   0.5400
 KT1  C10  C  CH2   0  -0.493   2.3740   1.2973   0.5833
 KT1  C12  C  CR16  0  -0.291   4.3361   0.1952   1.7062
 KT1  C13  C  CR16  0  -0.403   5.5319  -0.5134   1.7093
 KT1  C14  C  CR6   0   0.357   6.0919  -0.8861   0.4959
 KT1  C02  C  CR5   0   0.565  -5.8098  -0.9120  -0.1813
 KT1  C04  C  CR5   0   0.573  -3.6279  -1.6186   0.0179
 KT1  C05  C  CR56  0  -0.140  -3.6245  -0.1532   0.0497
 KT1  C06  C  CR6   0   0.399  -2.5506   0.7383   0.1714
 KT1  C08  C  CH2   0  -0.258  -0.1378   1.1937   0.4424
 KT1  C09  C  CH2   0  -0.464   1.1551   0.3959   0.3895
 KT1  N03  N  NR15  0  -0.743  -4.9566  -1.9922  -0.1199
 KT1  N07  N  NH1   0  -0.698  -1.2759   0.3205   0.2700
 KT1  O01  O  O     0  -0.405  -7.0094  -0.9572  -0.3021
 KT1  O15  O  OH1   0  -0.635   7.2515  -1.5697   0.4026
 KT1  O24  O  O     0  -0.423  -2.6940  -2.3869   0.0934
 KT1  H1   H  HCR6  0   0.273  -4.4272   3.5833   0.0648
 KT1  H2   H  HCR6  0   0.266  -6.3051   1.9497  -0.1650
 KT1  H3   H  HCR6  0   0.286  -2.1384   2.8653   0.2719
 KT1  H4   H  HCH3  0   0.228   5.1082   0.6158  -3.2215
 KT1  H5   H  HCH3  0   0.228   4.2165  -0.9210  -3.1753
 KT1  H6   H  HCH3  0   0.260   3.4337   0.5421  -3.7972
 KT1  H7   H  HCR6  0   0.281   5.9185  -0.8528  -1.6312
 KT1  H8   H  HCH2  0   0.241   2.2931   1.7966   1.5526
 KT1  H9   H  HCH2  0   0.238   2.3611   2.0910  -0.1687
 KT1  H10  H  HCR6  0   0.250   3.9033   0.4874   2.6559
 KT1  H11  H  HCR6  0   0.263   6.0172  -0.7603   2.6461
 KT1  H12  H  HCH2  0   0.231  -0.2006   1.7316   1.3963
 KT1  H13  H  HCH2  0   0.234  -0.1251   1.9516  -0.3475
 KT1  H14  H  HCH2  0   0.243   1.2187  -0.1231  -0.5700
 KT1  H15  H  HCH2  0   0.238   1.1451  -0.3724   1.1685
 KT1  H16  H  HNR5  0   0.424  -5.2619  -2.9540  -0.1718
 KT1  H17  H  HNH1  0   0.397  -1.1150  -0.6728   0.3183
 KT1  H18  H  HOH1  0   0.473   7.6112  -1.7350   1.2810
 KT1  O18  O  O2    0  -0.467   3.5940   0.5093  -1.7917

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
 KT1  O15  C14  single    1.349  0.020  1.349
 KT1  C13  C14  aromatic  1.387  0.020  1.387
 KT1  C13  C12  aromatic  1.390  0.020  1.390
 KT1  C14  C16  aromatic  1.395  0.020  1.395
 KT1  C12  C11  aromatic  1.386  0.020  1.386
 KT1  C16  C17  aromatic  1.390  0.020  1.390
 KT1  C11  C17  aromatic  1.405  0.020  1.405
 KT1  C11  C10  single    1.503  0.020  1.503
 KT1  C17  O18  single    1.347  0.020  1.347
 KT1  O18  C19  single    1.413  0.020  1.413
 KT1  C10  C09  single    1.528  0.020  1.528
 KT1  C09  C08  single    1.520  0.020  1.520
 KT1  C08  N07  single    1.445  0.020  1.445
 KT1  N07  C06  single    1.345  0.020  1.345
 KT1  O24  C04  double    1.212  0.020  1.212
 KT1  C06  C05  aromatic  1.401  0.020  1.401
 KT1  C06  C20  aromatic  1.418  0.020  1.418
 KT1  C04  C05  single    1.466  0.020  1.466
 KT1  C04  N03  single    1.387  0.020  1.387
 KT1  C05  C23  aromatic  1.390  0.020  1.390
 KT1  C20  C21  aromatic  1.381  0.020  1.381
 KT1  N03  C02  single    1.378  0.020  1.378
 KT1  C23  C02  single    1.487  0.020  1.487
 KT1  C23  C22  aromatic  1.372  0.020  1.372
 KT1  C21  C22  aromatic  1.401  0.020  1.401
 KT1  C02  O01  double    1.206  0.020  1.206
 KT1  C21  H1   single    0.930  0.020  1.080
 KT1  C22  H2   single    0.930  0.020  1.080
 KT1  C20  H3   single    0.930  0.020  1.080
 KT1  C19  H4   single    0.970  0.020  1.090
 KT1  C19  H5   single    0.970  0.020  1.090
 KT1  C19  H6   single    0.970  0.020  1.090
 KT1  C16  H7   single    0.930  0.020  1.080
 KT1  C10  H8   single    0.970  0.020  1.090
 KT1  C10  H9   single    0.970  0.020  1.090
 KT1  C12  H10  single    0.930  0.020  1.080
 KT1  C13  H11  single    0.930  0.020  1.080
 KT1  C08  H12  single    0.970  0.020  1.090
 KT1  C08  H13  single    0.970  0.020  1.090
 KT1  C09  H14  single    0.970  0.020  1.090
 KT1  C09  H15  single    0.970  0.020  1.090
 KT1  N03  H16  single    0.860  0.020  1.020
 KT1  N07  H17  single    0.860  0.020  1.020
 KT1  O15  H18  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
 KT1  H1   C21  C20  118.20  3.000
 KT1  H1   C21  C22  119.38  3.000
 KT1  C20  C21  C22  122.42  3.000
 KT1  C05  C23  C02  107.78  3.000
 KT1  C02  C23  C22  129.31  3.000
 KT1  C05  C23  C22  122.92  3.000
 KT1  H2   C22  C23  122.48  3.000
 KT1  H2   C22  C21  121.67  3.000
 KT1  C23  C22  C21  115.85  3.000
 KT1  H3   C20  C06  119.81  3.000
 KT1  H3   C20  C21  118.46  3.000
 KT1  C06  C20  C21  121.74  3.000
 KT1  O18  C17  C11  115.96  3.000
 KT1  O18  C17  C16  123.07  3.000
 KT1  C11  C17  C16  120.97  3.000
 KT1  H6   C19  H5   108.73  3.000
 KT1  H6   C19  H4   108.74  3.000
 KT1  H5   C19  H4   108.77  3.000
 KT1  H6   C19  O18  106.47  3.000
 KT1  H5   C19  O18  112.00  3.000
 KT1  H4   C19  O18  112.01  3.000
 KT1  H7   C16  C14  118.50  3.000
 KT1  H7   C16  C17  121.55  3.000
 KT1  C14  C16  C17  119.95  3.000
 KT1  C12  C11  C10  121.01  3.000
 KT1  C10  C11  C17  121.63  3.000
 KT1  C12  C11  C17  117.36  3.000
 KT1  H9   C10  H8   106.10  3.000
 KT1  H9   C10  C09  109.36  3.000
 KT1  H8   C10  C09  108.83  3.000
 KT1  H9   C10  C11  110.65  3.000
 KT1  H8   C10  C11  108.52  3.000
 KT1  C09  C10  C11  113.12  3.000
 KT1  H10  C12  C13  118.62  3.000
 KT1  H10  C12  C11  118.61  3.000
 KT1  C13  C12  C11  122.77  3.000
 KT1  H11  C13  C14  120.94  3.000
 KT1  H11  C13  C12  120.23  3.000
 KT1  C14  C13  C12  118.83  3.000
 KT1  O15  C14  C13  122.92  3.000
 KT1  C13  C14  C16  120.12  3.000
 KT1  O15  C14  C16  116.96  3.000
 KT1  O01  C02  N03  126.21  3.000
 KT1  O01  C02  C23  128.39  3.000
 KT1  N03  C02  C23  105.40  3.000
 KT1  O24  C04  N03  125.01  3.000
 KT1  N03  C04  C05  105.88  3.000
 KT1  O24  C04  C05  129.11  3.000
 KT1  C06  C05  C04  129.78  3.000
 KT1  C04  C05  C23  108.21  3.000
 KT1  C06  C05  C23  122.01  3.000
 KT1  N07  C06  C05  122.35  3.000
 KT1  C05  C06  C20  115.06  3.000
 KT1  N07  C06  C20  122.59  3.000
 KT1  H13  C08  H12  106.77  3.000
 KT1  H13  C08  N07  109.96  3.000
 KT1  H12  C08  N07  110.80  3.000
 KT1  H13  C08  C09  109.17  3.000
 KT1  H12  C08  C09  109.65  3.000
 KT1  N07  C08  C09  110.40  3.000
 KT1  H15  C09  H14  106.99  3.000
 KT1  H15  C09  C08  109.63  3.000
 KT1  H14  C09  C08  109.23  3.000
 KT1  H15  C09  C10  109.34  3.000
 KT1  H14  C09  C10  110.19  3.000
 KT1  C08  C09  C10  111.37  3.000
 KT1  H16  N03  C04  123.42  3.000
 KT1  H16  N03  C02  123.84  3.000
 KT1  C04  N03  C02  112.74  3.000
 KT1  H17  N07  C08  117.67  3.000
 KT1  H17  N07  C06  117.46  3.000
 KT1  C08  N07  C06  124.58  3.000
 KT1  H18  O15  C14  110.16  3.000
 KT1  C19  O18  C17  119.16  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
 KT1  CONST_01  C05  C06  C20  C21     0.00   0.0  0
 KT1  CONST_02  C05  C23  C22  C21     0.00   0.0  0
 KT1  CONST_03  C20  C06  C05  C23     0.00   0.0  0
 KT1  CONST_04  C20  C21  C22  C23     0.00   0.0  0
 KT1  CONST_05  C06  C05  C23  C22     0.00   0.0  0
 KT1  CONST_06  C06  C20  C21  C22     0.00   0.0  0
 KT1  CONST_07  C13  C14  C16  C17     0.00   0.0  0
 KT1  CONST_08  C13  C12  C11  C17     0.00   0.0  0
 KT1  CONST_09  C12  C13  C14  C16     0.00   0.0  0
 KT1  CONST_10  C12  C11  C17  C16     0.00   0.0  0
 KT1  CONST_11  C14  C13  C12  C11     0.00   0.0  0
 KT1  CONST_12  C14  C16  C17  C11     0.00   0.0  0
 KT1  CONST_13  C04  N03  C02  C23     0.00   0.0  0
 KT1  CONST_14  N07  C06  C20  C21   180.00   0.0  0
 KT1  CONST_15  N07  C06  C05  C23   180.00   0.0  0
 KT1  CONST_16  O15  C14  C16  C17   180.00   0.0  0
 KT1  CONST_17  C10  C11  C17  C16   180.00   0.0  0
 KT1  CONST_18  C13  C12  C11  C10   180.00   0.0  0
 KT1  CONST_19  O15  C14  C13  C12   180.00   0.0  0
 KT1  CONST_20  O18  C17  C11  C12   180.00   0.0  0
 KT1  CONST_21  O18  C17  C16  C14   180.00   0.0  0
 KT1  CONST_22  N07  C06  C05  C04     0.00   0.0  0
 KT1  CONST_23  O01  C02  N03  C04   180.00   0.0  0
 KT1  CONST_24  H1   C21  C22  C23   180.00   0.0  0
 KT1  CONST_25  H3   C20  C21  C22   180.00   0.0  0
 KT1  CONST_26  H2   C22  C21  C20   180.00   0.0  0
 KT1  CONST_27  H10  C12  C11  C17   180.00   0.0  0
 KT1  CONST_28  H11  C13  C14  C16   180.00   0.0  0
 KT1  CONST_29  H7   C16  C17  C11   180.00   0.0  0
 KT1  CONST_30  H16  N03  C02  C23   180.00   0.0  0
 KT1  CONST_31  C08  N07  C06  C20     0.00   0.0  0
 KT1  CONST_32  C08  N07  C06  C05   180.00   0.0  0
 KT1  CONST_33  H17  N07  C06  C20   180.00   0.0  0
 KT1  Var_01    C09  C10  C11  C17    79.09  30.0  2
 KT1  Var_02    C16  C17  O18  C19    -0.54  30.0  3
 KT1  Var_03    C08  C09  C10  C11   179.91  30.0  3
 KT1  Var_04    C09  C08  N07  C06  -174.90  30.0  2
 KT1  Var_05    H4   C19  O18  C17   -61.30  30.0  3
 KT1  Var_06    N07  C08  C09  C10  -179.45  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
 KT1  plan-1  C17  0.020
 KT1  plan-1  C16  0.020
 KT1  plan-1  C11  0.020
 KT1  plan-1  C10  0.020
 KT1  plan-1  C12  0.020
 KT1  plan-1  C13  0.020
 KT1  plan-1  C14  0.020
 KT1  plan-1  O15  0.020
 KT1  plan-1  H7   0.020
 KT1  plan-1  H10  0.020
 KT1  plan-1  H11  0.020
 KT1  plan-1  O18  0.020
 KT1  plan-2  C21  0.020
 KT1  plan-2  C23  0.020
 KT1  plan-2  C22  0.020
 KT1  plan-2  C20  0.020
 KT1  plan-2  C02  0.020
 KT1  plan-2  C04  0.020
 KT1  plan-2  C05  0.020
 KT1  plan-2  C06  0.020
 KT1  plan-2  N03  0.020
 KT1  plan-2  N07  0.020
 KT1  plan-2  O01  0.020
 KT1  plan-2  O24  0.020
 KT1  plan-2  H1   0.020
 KT1  plan-2  H2   0.020
 KT1  plan-2  H3   0.020
 KT1  plan-2  H16  0.020
 KT1  plan-3  C06  0.020
 KT1  plan-3  C08  0.020
 KT1  plan-3  N07  0.020
 KT1  plan-3  H17  0.020

