# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May 12 05:31:36 2020
#   Inital geometry file: a 101 line input string
#   Ligand name: 4-{[3-(4-hydroxyphenyl)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)cc1
#
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
 KTG  KTG  4-{[3-(4-hydroxyphenyl)propyl]amino}-1H-isoindole-1,3(2H)-dione  ligand  38  22  .  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_KTG
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
 KTG  C10  C  CH2   0  -0.507   2.7713   1.4596   0.0312
 KTG  C11  C  CR6   0   0.113   4.0841   0.7299  -0.0266
 KTG  C12  C  CR16  0  -0.297   4.6632   0.3808  -1.2450
 KTG  C13  C  CR16  0  -0.323   5.8568  -0.3203  -1.3092
 KTG  C14  C  CR6   0   0.335   6.5067  -0.6949  -0.1354
 KTG  C16  C  CR16  0  -0.369   5.9427  -0.3576   1.0913
 KTG  C17  C  CR16  0  -0.299   4.7463   0.3447   1.1345
 KTG  C18  C  CR16  0  -0.357  -2.5387   2.0968   0.0171
 KTG  C19  C  CR16  0  -0.236  -3.8679   2.4710  -0.0081
 KTG  C20  C  CR16  0  -0.345  -4.9107   1.5358  -0.0414
 KTG  C21  C  CR56  0  -0.063  -4.5318   0.2172  -0.0459
 KTG  C02  C  CR5   0   0.565  -5.3772  -1.0056  -0.0759
 KTG  C04  C  CR5   0   0.573  -3.1677  -1.6520  -0.0341
 KTG  C05  C  CR56  0  -0.139  -3.2020  -0.1868  -0.0209
 KTG  C06  C  CR6   0   0.398  -2.1468   0.7341   0.0090
 KTG  C08  C  CH2   0  -0.257   0.2617   1.2668   0.0715
 KTG  C09  C  CH2   0  -0.464   1.5762   0.5070   0.0060
 KTG  N03  N  NR15  0  -0.744  -4.4926  -2.0622  -0.0676
 KTG  N07  N  NH1   0  -0.698  -0.8566   0.3534   0.0245
 KTG  O15  O  OH1   0  -0.636   7.6703  -1.3711  -0.2443
 KTG  O22  O  O     0  -0.422  -2.2104  -2.3942  -0.0189
 KTG  H1   H  HCH2  0   0.243   2.7271   2.0689   0.9382
 KTG  H2   H  HCH2  0   0.243   2.6937   2.1527  -0.8110
 KTG  H3   H  HCR6  0   0.246   4.1763   0.6662  -2.1706
 KTG  H4   H  HCR6  0   0.259   6.2913  -0.5720  -2.2689
 KTG  H5   H  HCR6  0   0.267   6.4371  -0.6342   2.0160
 KTG  H6   H  HCR6  0   0.249   4.3264   0.5998   2.1006
 KTG  H7   H  HCR6  0   0.287  -1.7857   2.8720   0.0451
 KTG  H8   H  HCR6  0   0.273  -4.1019   3.5277   0.0003
 KTG  H9   H  HCR6  0   0.266  -5.9472   1.8421  -0.0611
 KTG  H10  H  HCH2  0   0.232   0.2326   1.8668   0.9889
 KTG  H11  H  HCH2  0   0.233   0.2078   1.9696  -0.7670
 KTG  H12  H  HCH2  0   0.242   1.6073  -0.0957  -0.9066
 KTG  H13  H  HCH2  0   0.242   1.6448  -0.1871   0.8490
 KTG  H14  H  HNR5  0   0.424  -4.7750  -3.0323  -0.0811
 KTG  H15  H  HNH1  0   0.398  -0.6612  -0.6341   0.0581
 KTG  H16  H  HOH1  0   0.472   8.0322  -1.5565   0.6291
 KTG  O01  O  O     0  -0.404  -6.5807  -1.0839  -0.1018

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
 KTG  O15  C14  single    1.350  0.020  1.350
 KTG  C14  C13  aromatic  1.393  0.020  1.393
 KTG  C14  C16  aromatic  1.392  0.020  1.392
 KTG  C13  C12  aromatic  1.386  0.020  1.386
 KTG  C16  C17  aromatic  1.388  0.020  1.388
 KTG  C12  C11  aromatic  1.394  0.020  1.394
 KTG  C17  C11  aromatic  1.391  0.020  1.391
 KTG  C11  C10  single    1.503  0.020  1.503
 KTG  C10  C09  single    1.528  0.020  1.528
 KTG  C09  C08  single    1.520  0.020  1.520
 KTG  C08  N07  single    1.445  0.020  1.445
 KTG  N07  C06  single    1.345  0.020  1.345
 KTG  O22  C04  double    1.211  0.020  1.211
 KTG  C06  C18  aromatic  1.418  0.020  1.418
 KTG  C06  C05  aromatic  1.401  0.020  1.401
 KTG  C04  C05  single    1.466  0.020  1.466
 KTG  C04  N03  single    1.387  0.020  1.387
 KTG  C18  C19  aromatic  1.381  0.020  1.381
 KTG  C05  C21  aromatic  1.390  0.020  1.390
 KTG  N03  C02  single    1.378  0.020  1.378
 KTG  C19  C20  aromatic  1.401  0.020  1.401
 KTG  C21  C02  single    1.487  0.020  1.487
 KTG  C21  C20  aromatic  1.372  0.020  1.372
 KTG  C02  O01  double    1.206  0.020  1.206
 KTG  C10  H1   single    0.970  0.020  1.090
 KTG  C10  H2   single    0.970  0.020  1.090
 KTG  C12  H3   single    0.930  0.020  1.080
 KTG  C13  H4   single    0.930  0.020  1.080
 KTG  C16  H5   single    0.930  0.020  1.080
 KTG  C17  H6   single    0.930  0.020  1.080
 KTG  C18  H7   single    0.930  0.020  1.080
 KTG  C19  H8   single    0.930  0.020  1.080
 KTG  C20  H9   single    0.930  0.020  1.080
 KTG  C08  H10  single    0.970  0.020  1.090
 KTG  C08  H11  single    0.970  0.020  1.090
 KTG  C09  H12  single    0.970  0.020  1.090
 KTG  C09  H13  single    0.970  0.020  1.090
 KTG  N03  H14  single    0.860  0.020  1.020
 KTG  N07  H15  single    0.860  0.020  1.020
 KTG  O15  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
 KTG  H2   C10  H1   106.43  3.000
 KTG  H2   C10  C09  109.08  3.000
 KTG  H1   C10  C09  109.23  3.000
 KTG  H2   C10  C11  109.88  3.000
 KTG  H1   C10  C11  109.73  3.000
 KTG  C09  C10  C11  112.31  3.000
 KTG  C17  C11  C12  117.56  3.000
 KTG  C17  C11  C10  121.21  3.000
 KTG  C12  C11  C10  121.21  3.000
 KTG  H3   C12  C13  118.72  3.000
 KTG  H3   C12  C11  119.60  3.000
 KTG  C13  C12  C11  121.68  3.000
 KTG  H4   C13  C14  119.80  3.000
 KTG  H4   C13  C12  120.28  3.000
 KTG  C14  C13  C12  119.92  3.000
 KTG  O15  C14  C16  122.80  3.000
 KTG  C16  C14  C13  119.25  3.000
 KTG  O15  C14  C13  117.95  3.000
 KTG  H5   C16  C17  119.70  3.000
 KTG  H5   C16  C14  120.34  3.000
 KTG  C17  C16  C14  119.96  3.000
 KTG  H6   C17  C16  118.74  3.000
 KTG  H6   C17  C11  119.63  3.000
 KTG  C16  C17  C11  121.63  3.000
 KTG  H7   C18  C06  119.78  3.000
 KTG  H7   C18  C19  118.46  3.000
 KTG  C06  C18  C19  121.75  3.000
 KTG  H8   C19  C20  119.41  3.000
 KTG  H8   C19  C18  118.19  3.000
 KTG  C20  C19  C18  122.40  3.000
 KTG  H9   C20  C21  122.49  3.000
 KTG  H9   C20  C19  121.66  3.000
 KTG  C21  C20  C19  115.85  3.000
 KTG  C05  C21  C02  107.78  3.000
 KTG  C02  C21  C20  129.30  3.000
 KTG  C05  C21  C20  122.92  3.000
 KTG  O01  C02  N03  126.21  3.000
 KTG  O01  C02  C21  128.39  3.000
 KTG  N03  C02  C21  105.40  3.000
 KTG  O22  C04  N03  125.02  3.000
 KTG  N03  C04  C05  105.87  3.000
 KTG  O22  C04  C05  129.11  3.000
 KTG  C06  C05  C04  129.77  3.000
 KTG  C04  C05  C21  108.22  3.000
 KTG  C06  C05  C21  122.00  3.000
 KTG  N07  C06  C05  122.45  3.000
 KTG  C05  C06  C18  115.07  3.000
 KTG  N07  C06  C18  122.48  3.000
 KTG  H11  C08  H10  106.74  3.000
 KTG  H11  C08  N07  110.04  3.000
 KTG  H10  C08  N07  110.64  3.000
 KTG  H11  C08  C09  109.29  3.000
 KTG  H10  C08  C09  109.43  3.000
 KTG  N07  C08  C09  110.61  3.000
 KTG  H13  C09  H12  106.95  3.000
 KTG  H13  C09  C08  109.77  3.000
 KTG  H12  C09  C08  109.63  3.000
 KTG  H13  C09  C10  109.49  3.000
 KTG  H12  C09  C10  109.56  3.000
 KTG  C08  C09  C10  111.34  3.000
 KTG  H14  N03  C04  123.44  3.000
 KTG  H14  N03  C02  123.82  3.000
 KTG  C04  N03  C02  112.73  3.000
 KTG  H15  N07  C08  117.94  3.000
 KTG  H15  N07  C06  117.64  3.000
 KTG  C08  N07  C06  124.32  3.000
 KTG  H16  O15  C14  110.31  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
 KTG  CONST_01  C14  C13  C12  C11     0.00   0.0  0
 KTG  CONST_02  C14  C16  C17  C11     0.00   0.0  0
 KTG  CONST_03  C16  C14  C13  C12     0.00   0.0  0
 KTG  CONST_04  C16  C17  C11  C12     0.00   0.0  0
 KTG  CONST_05  C17  C16  C14  C13     0.00   0.0  0
 KTG  CONST_06  C17  C11  C12  C13     0.00   0.0  0
 KTG  CONST_07  C21  C05  C06  C18     0.00   0.0  0
 KTG  CONST_08  C21  C20  C19  C18     0.00   0.0  0
 KTG  CONST_09  C05  C06  C18  C19     0.00   0.0  0
 KTG  CONST_10  C05  C21  C20  C19     0.00   0.0  0
 KTG  CONST_11  C06  C18  C19  C20     0.00   0.0  0
 KTG  CONST_12  C06  C05  C21  C20     0.00   0.0  0
 KTG  CONST_13  C04  N03  C02  C21     0.00   0.0  0
 KTG  CONST_14  C13  C12  C11  C10   180.00   0.0  0
 KTG  CONST_15  C16  C17  C11  C10   180.00   0.0  0
 KTG  CONST_16  O15  C14  C13  C12   180.00   0.0  0
 KTG  CONST_17  O15  C14  C16  C17   180.00   0.0  0
 KTG  CONST_18  N07  C06  C18  C19   180.00   0.0  0
 KTG  CONST_19  N07  C06  C05  C21   180.00   0.0  0
 KTG  CONST_20  N07  C06  C05  C04     0.00   0.0  0
 KTG  CONST_21  O01  C02  N03  C04   180.00   0.0  0
 KTG  CONST_22  H4   C13  C12  C11   180.00   0.0  0
 KTG  CONST_23  H5   C16  C17  C11   180.00   0.0  0
 KTG  CONST_24  H6   C17  C11  C12   180.00   0.0  0
 KTG  CONST_25  H3   C12  C13  C14   180.00   0.0  0
 KTG  CONST_26  H9   C20  C19  C18   180.00   0.0  0
 KTG  CONST_27  H7   C18  C19  C20   180.00   0.0  0
 KTG  CONST_28  H8   C19  C20  C21   180.00   0.0  0
 KTG  CONST_29  H14  N03  C02  C21   180.00   0.0  0
 KTG  CONST_30  C08  N07  C06  C18     0.00   0.0  0
 KTG  CONST_31  C08  N07  C06  C05   180.00   0.0  0
 KTG  CONST_32  H15  N07  C06  C18   180.00   0.0  0
 KTG  Var_01    C09  C10  C11  C12    86.93  30.0  2
 KTG  Var_02    C08  C09  C10  C11   179.75  30.0  3
 KTG  Var_03    C09  C08  N07  C06  -177.13  30.0  2
 KTG  Var_04    N07  C08  C09  C10   179.06  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
 KTG  plan-1  C10  0.020
 KTG  plan-1  C11  0.020
 KTG  plan-1  C12  0.020
 KTG  plan-1  C13  0.020
 KTG  plan-1  C14  0.020
 KTG  plan-1  C16  0.020
 KTG  plan-1  C17  0.020
 KTG  plan-1  O15  0.020
 KTG  plan-1  H3   0.020
 KTG  plan-1  H4   0.020
 KTG  plan-1  H5   0.020
 KTG  plan-1  H6   0.020
 KTG  plan-2  C18  0.020
 KTG  plan-2  C19  0.020
 KTG  plan-2  C20  0.020
 KTG  plan-2  C21  0.020
 KTG  plan-2  C02  0.020
 KTG  plan-2  C04  0.020
 KTG  plan-2  C05  0.020
 KTG  plan-2  C06  0.020
 KTG  plan-2  N03  0.020
 KTG  plan-2  N07  0.020
 KTG  plan-2  O22  0.020
 KTG  plan-2  H7   0.020
 KTG  plan-2  H8   0.020
 KTG  plan-2  H9   0.020
 KTG  plan-2  H14  0.020
 KTG  plan-2  O01  0.020
 KTG  plan-3  C06  0.020
 KTG  plan-3  C08  0.020
 KTG  plan-3  N07  0.020
 KTG  plan-3  H15  0.020

