# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May 12 04:57:53 2020
#   Inital geometry file: a 103 line input string
#   Ligand name: 4-{[3-(2,4-dihydroxyphenyl)propyl]amino}-1H-isoindole-1,3(2H)-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc(CCCNc2cccc3C(=O)NC(=O)c23)c(O)c1
#
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
 KT4  KT4  4-{[3-(2,4-dihydroxyphenyl)propyl]amino}-1H-isoindole-1,3(2H)-dione  ligand  39  23  .  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_KT4
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
 KT4  C02  C  CR5   0   0.565  -5.6697  -0.8898  -0.0716
 KT4  C04  C  CR5   0   0.573  -3.4830  -1.6000   0.0499
 KT4  C05  C  CR56  0  -0.140  -3.4737  -0.1345   0.0376
 KT4  C06  C  CR6   0   0.399  -2.3925   0.7550   0.0868
 KT4  C08  C  CH2   0  -0.257   0.0306   1.2085   0.2320
 KT4  C09  C  CH2   0  -0.466   1.3190   0.4041   0.1736
 KT4  C10  C  CH2   0  -0.492   2.5453   1.3125   0.2666
 KT4  C11  C  CR6   0   0.014   3.8413   0.5547   0.2014
 KT4  C12  C  CR16  0  -0.290   4.5330   0.2102   1.3544
 KT4  C13  C  CR16  0  -0.402   5.7232  -0.5047   1.3322
 KT4  C14  C  CR6   0   0.350   6.2515  -0.8946   0.1069
 KT4  C16  C  CR16  0  -0.467   5.5831  -0.5687  -1.0696
 KT4  C17  C  CR6   0   0.337   4.3913   0.1446  -1.0198
 KT4  C19  C  CR16  0  -0.356  -2.7435   2.1287   0.0647
 KT4  C20  C  CR16  0  -0.237  -4.0595   2.5412  -0.0088
 KT4  C21  C  CR16  0  -0.345  -5.1285   1.6370  -0.0619
 KT4  C22  C  CR56  0  -0.062  -4.7895   0.3079  -0.0348
 KT4  N03  N  NR15  0  -0.744  -4.8176  -1.9718  -0.0180
 KT4  N07  N  NH1   0  -0.698  -1.1162   0.3341   0.1448
 KT4  O01  O  O     0  -0.404  -6.8736  -0.9335  -0.1339
 KT4  O15  O  OH1   0  -0.634   7.4044  -1.5853  -0.0067
 KT4  O18  O  OH1   0  -0.627   3.7206   0.4701  -2.1433
 KT4  O23  O  O     0  -0.422  -2.5486  -2.3690   0.1076
 KT4  H1   H  HCH2  0   0.231   0.0035   1.7928   1.1599
 KT4  H2   H  HCH2  0   0.234   0.0173   1.9269  -0.5942
 KT4  H3   H  HCH2  0   0.239   1.3412  -0.3180   0.9951
 KT4  H4   H  HCH2  0   0.244   1.3473  -0.1686  -0.7570
 KT4  H5   H  HCH2  0   0.241   2.4988   2.0627  -0.5271
 KT4  H6   H  HCH2  0   0.242   2.5071   1.8641   1.2100
 KT4  H7   H  HCR6  0   0.250   4.1286   0.5145   2.3128
 KT4  H8   H  HCR6  0   0.264   6.2307  -0.7459   2.2587
 KT4  H9   H  HCR6  0   0.271   6.0019  -0.8714  -2.0236
 KT4  H10  H  HCR6  0   0.286  -1.9692   2.8820   0.1056
 KT4  H11  H  HCR6  0   0.273  -4.2620   3.6043  -0.0235
 KT4  H12  H  HCR6  0   0.266  -6.1541   1.9740  -0.1189
 KT4  H13  H  HNR5  0   0.424  -5.1278  -2.9334  -0.0254
 KT4  H14  H  HNH1  0   0.396  -0.9562  -0.6584   0.2071
 KT4  H15  H  HOH1  0   0.473   7.7840  -1.7451   0.8642
 KT4  H16  H  HOH1  0   0.473   4.2014   0.1700  -2.9225

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
 KT4  O15  C14  single    1.349  0.020  1.349
 KT4  C16  C14  aromatic  1.392  0.020  1.392
 KT4  C16  C17  aromatic  1.390  0.020  1.390
 KT4  C14  C13  aromatic  1.390  0.020  1.390
 KT4  O18  C17  single    1.348  0.020  1.348
 KT4  C17  C11  aromatic  1.401  0.020  1.401
 KT4  C13  C12  aromatic  1.388  0.020  1.388
 KT4  C11  C12  aromatic  1.388  0.020  1.388
 KT4  C11  C10  single    1.503  0.020  1.503
 KT4  C10  C09  single    1.529  0.020  1.529
 KT4  C09  C08  single    1.520  0.020  1.520
 KT4  C08  N07  single    1.445  0.020  1.445
 KT4  N07  C06  single    1.345  0.020  1.345
 KT4  O23  C04  double    1.212  0.020  1.212
 KT4  C06  C19  aromatic  1.418  0.020  1.418
 KT4  C06  C05  aromatic  1.401  0.020  1.401
 KT4  C04  C05  single    1.466  0.020  1.466
 KT4  C04  N03  single    1.387  0.020  1.387
 KT4  C19  C20  aromatic  1.381  0.020  1.381
 KT4  C05  C22  aromatic  1.390  0.020  1.390
 KT4  N03  C02  single    1.378  0.020  1.378
 KT4  C20  C21  aromatic  1.401  0.020  1.401
 KT4  C22  C02  single    1.487  0.020  1.487
 KT4  C22  C21  aromatic  1.372  0.020  1.372
 KT4  C02  O01  double    1.206  0.020  1.206
 KT4  C08  H1   single    0.970  0.020  1.090
 KT4  C08  H2   single    0.970  0.020  1.090
 KT4  C09  H3   single    0.970  0.020  1.090
 KT4  C09  H4   single    0.970  0.020  1.090
 KT4  C10  H5   single    0.970  0.020  1.090
 KT4  C10  H6   single    0.970  0.020  1.090
 KT4  C12  H7   single    0.930  0.020  1.080
 KT4  C13  H8   single    0.930  0.020  1.080
 KT4  C16  H9   single    0.930  0.020  1.080
 KT4  C19  H10  single    0.930  0.020  1.080
 KT4  C20  H11  single    0.930  0.020  1.080
 KT4  C21  H12  single    0.930  0.020  1.080
 KT4  N03  H13  single    0.860  0.020  1.020
 KT4  N07  H14  single    0.860  0.020  1.020
 KT4  O15  H15  single    0.850  0.020  0.980
 KT4  O18  H16  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
 KT4  O01  C02  N03  126.20  3.000
 KT4  O01  C02  C22  128.41  3.000
 KT4  N03  C02  C22  105.39  3.000
 KT4  O23  C04  N03  125.05  3.000
 KT4  N03  C04  C05  105.88  3.000
 KT4  O23  C04  C05  129.06  3.000
 KT4  C22  C05  C06  122.02  3.000
 KT4  C22  C05  C04  108.22  3.000
 KT4  C06  C05  C04  129.76  3.000
 KT4  N07  C06  C19  122.59  3.000
 KT4  C19  C06  C05  115.06  3.000
 KT4  N07  C06  C05  122.35  3.000
 KT4  H2   C08  H1   106.77  3.000
 KT4  H2   C08  N07  109.99  3.000
 KT4  H1   C08  N07  110.72  3.000
 KT4  H2   C08  C09  109.18  3.000
 KT4  H1   C08  C09  109.60  3.000
 KT4  N07  C08  C09  110.50  3.000
 KT4  H4   C09  H3   107.03  3.000
 KT4  H4   C09  C10  110.02  3.000
 KT4  H3   C09  C10  109.29  3.000
 KT4  H4   C09  C08  109.39  3.000
 KT4  H3   C09  C08  109.73  3.000
 KT4  C10  C09  C08  111.29  3.000
 KT4  H6   C10  H5   106.19  3.000
 KT4  H6   C10  C11  108.78  3.000
 KT4  H5   C10  C11  110.57  3.000
 KT4  H6   C10  C09  108.92  3.000
 KT4  H5   C10  C09  109.24  3.000
 KT4  C11  C10  C09  112.92  3.000
 KT4  C17  C11  C12  117.12  3.000
 KT4  C12  C11  C10  121.26  3.000
 KT4  C17  C11  C10  121.61  3.000
 KT4  H7   C12  C13  118.59  3.000
 KT4  H7   C12  C11  118.61  3.000
 KT4  C13  C12  C11  122.80  3.000
 KT4  H8   C13  C14  120.87  3.000
 KT4  H8   C13  C12  120.16  3.000
 KT4  C14  C13  C12  118.96  3.000
 KT4  O15  C14  C16  117.34  3.000
 KT4  C16  C14  C13  119.79  3.000
 KT4  O15  C14  C13  122.87  3.000
 KT4  H9   C16  C17  120.38  3.000
 KT4  H9   C16  C14  119.51  3.000
 KT4  C17  C16  C14  120.12  3.000
 KT4  O18  C17  C16  121.37  3.000
 KT4  O18  C17  C11  117.41  3.000
 KT4  C16  C17  C11  121.21  3.000
 KT4  H10  C19  C20  118.44  3.000
 KT4  H10  C19  C06  119.82  3.000
 KT4  C20  C19  C06  121.74  3.000
 KT4  H11  C20  C21  119.38  3.000
 KT4  H11  C20  C19  118.19  3.000
 KT4  C21  C20  C19  122.43  3.000
 KT4  H12  C21  C22  122.51  3.000
 KT4  H12  C21  C20  121.65  3.000
 KT4  C22  C21  C20  115.84  3.000
 KT4  C21  C22  C05  122.91  3.000
 KT4  C21  C22  C02  129.32  3.000
 KT4  C05  C22  C02  107.77  3.000
 KT4  H13  N03  C04  123.42  3.000
 KT4  H13  N03  C02  123.85  3.000
 KT4  C04  N03  C02  112.73  3.000
 KT4  H14  N07  C08  117.81  3.000
 KT4  H14  N07  C06  117.50  3.000
 KT4  C08  N07  C06  124.50  3.000
 KT4  H15  O15  C14  110.22  3.000
 KT4  H16  O18  C17  110.51  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
 KT4  CONST_01  C20  C19  C06  C05     0.00   0.0  0
 KT4  CONST_02  C20  C21  C22  C05     0.00   0.0  0
 KT4  CONST_03  C21  C20  C19  C06     0.00   0.0  0
 KT4  CONST_04  C21  C22  C05  C06     0.00   0.0  0
 KT4  CONST_05  C14  C16  C17  C11     0.00   0.0  0
 KT4  CONST_06  C14  C13  C12  C11     0.00   0.0  0
 KT4  CONST_07  C16  C14  C13  C12     0.00   0.0  0
 KT4  CONST_08  C16  C17  C11  C12     0.00   0.0  0
 KT4  CONST_09  C17  C16  C14  C13     0.00   0.0  0
 KT4  CONST_10  C17  C11  C12  C13     0.00   0.0  0
 KT4  CONST_11  C22  C05  C06  C19     0.00   0.0  0
 KT4  CONST_12  C22  C21  C20  C19     0.00   0.0  0
 KT4  CONST_13  C22  C02  N03  C04     0.00   0.0  0
 KT4  CONST_14  N07  C06  C05  C04     0.00   0.0  0
 KT4  CONST_15  C16  C17  C11  C10   180.00   0.0  0
 KT4  CONST_16  C13  C12  C11  C10   180.00   0.0  0
 KT4  CONST_17  O15  C14  C13  C12   180.00   0.0  0
 KT4  CONST_18  O18  C17  C11  C12   180.00   0.0  0
 KT4  CONST_19  O18  C17  C16  C14   180.00   0.0  0
 KT4  CONST_20  O15  C14  C16  C17   180.00   0.0  0
 KT4  CONST_21  N07  C06  C19  C20   180.00   0.0  0
 KT4  CONST_22  N07  C06  C05  C22   180.00   0.0  0
 KT4  CONST_23  O01  C02  N03  C04   180.00   0.0  0
 KT4  CONST_24  H12  C21  C22  C02     0.00   0.0  0
 KT4  CONST_25  H10  C19  C06  C05   180.00   0.0  0
 KT4  CONST_26  H11  C20  C19  C06   180.00   0.0  0
 KT4  CONST_27  H9   C16  C17  C11   180.00   0.0  0
 KT4  CONST_28  H8   C13  C12  C11   180.00   0.0  0
 KT4  CONST_29  H7   C12  C13  C14   180.00   0.0  0
 KT4  CONST_30  H13  N03  C02  C22   180.00   0.0  0
 KT4  CONST_31  C08  N07  C06  C05   180.00   0.0  0
 KT4  CONST_32  C19  C06  N07  C08     0.00   0.0  0
 KT4  CONST_33  H14  N07  C06  C05     0.00   0.0  0
 KT4  Var_01    C17  C11  C10  C09    81.48  30.0  2
 KT4  Var_02    C09  C08  N07  C06  -175.72  30.0  1
 KT4  Var_03    C11  C10  C09  C08  -179.55  30.0  1
 KT4  Var_04    N07  C08  C09  C10  -179.92  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
 KT4  plan-1  C10  0.020
 KT4  plan-1  C11  0.020
 KT4  plan-1  C12  0.020
 KT4  plan-1  C13  0.020
 KT4  plan-1  C14  0.020
 KT4  plan-1  C16  0.020
 KT4  plan-1  C17  0.020
 KT4  plan-1  O15  0.020
 KT4  plan-1  O18  0.020
 KT4  plan-1  H7   0.020
 KT4  plan-1  H8   0.020
 KT4  plan-1  H9   0.020
 KT4  plan-2  C02  0.020
 KT4  plan-2  C04  0.020
 KT4  plan-2  C05  0.020
 KT4  plan-2  C06  0.020
 KT4  plan-2  C19  0.020
 KT4  plan-2  C20  0.020
 KT4  plan-2  C21  0.020
 KT4  plan-2  C22  0.020
 KT4  plan-2  N03  0.020
 KT4  plan-2  N07  0.020
 KT4  plan-2  O01  0.020
 KT4  plan-2  O23  0.020
 KT4  plan-2  H10  0.020
 KT4  plan-2  H11  0.020
 KT4  plan-2  H12  0.020
 KT4  plan-2  H13  0.020
 KT4  plan-3  C06  0.020
 KT4  plan-3  C08  0.020
 KT4  plan-3  N07  0.020
 KT4  plan-3  H14  0.020

