# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May 12 10:51:01 2020
#   Inital geometry file: a 89 line input string
#   Ligand name: 4-{[(3-hydroxyphenyl)methyl]amino}-1H-isoindole-1,3(2H)-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1cccc(CNc2cccc3C(=O)NC(=O)c23)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
 KTV  KTV  4-{[(3-hydroxyphenyl)methyl]amino}-1H-isoindole-1,3(2H)-dione  ligand  32  20  .  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_KTV
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
 KTV  C02  C  CR5   0   0.530   1.9863  -1.5232  -0.0816
 KTV  C04  C  CR5   0   0.514   4.1991  -0.8855  -0.0291
 KTV  C05  C  CR56  0   0.007   3.3572   0.3385   0.0389
 KTV  C06  C  CR56  0  -0.111   2.0265  -0.0588   0.0012
 KTV  C07  C  CR6   0   0.418   0.9754   0.8646   0.0424
 KTV  C09  C  CH2   0  -0.381  -1.4330   1.3929   0.1172
 KTV  C10  C  CR6   0   0.079  -2.7198   0.6717  -0.1763
 KTV  C11  C  CR16  0  -0.411  -3.5593   0.2937   0.8639
 KTV  C12  C  CR6   0   0.351  -4.7460  -0.3882   0.6015
 KTV  C14  C  CR16  0  -0.300  -5.0889  -0.6949  -0.7125
 KTV  C15  C  CR16  0  -0.250  -4.2437  -0.3198  -1.7455
 KTV  C16  C  CR16  0  -0.278  -3.0610   0.3590  -1.4885
 KTV  C17  C  CR16  0  -0.328   1.3687   2.2212   0.1439
 KTV  C18  C  CR16  0  -0.226   2.7000   2.5903   0.1793
 KTV  C19  C  CR16  0  -0.366   3.7394   1.6539   0.1250
 KTV  N03  N  NR15  0  -0.581   3.3100  -1.9368  -0.0984
 KTV  N08  N  NH1   0  -0.650  -0.3170   0.4828  -0.0241
 KTV  O01  O  O     0  -0.536   1.0267  -2.2593  -0.1245
 KTV  O13  O  OH1   0  -0.641  -5.5906  -0.7718   1.5789
 KTV  O20  O  O     0  -0.527   5.4026  -0.9689  -0.0276
 KTV  H1   H  HCH2  0   0.262  -1.3179   2.2220  -0.5862
 KTV  H2   H  HCH2  0   0.232  -1.4646   1.8298   1.1218
 KTV  H3   H  HCR6  0   0.248  -3.2859   0.5332   1.8865
 KTV  H4   H  HCR6  0   0.257  -6.0119  -1.2218  -0.9200
 KTV  H5   H  HCR6  0   0.253  -4.5178  -0.5577  -2.7650
 KTV  H6   H  HCR6  0   0.252  -2.4111   0.6508  -2.3041
 KTV  H7   H  HCR6  0   0.280   0.6183   2.9973   0.1994
 KTV  H8   H  HCR6  0   0.291   2.9371   3.6434   0.2561
 KTV  H9   H  HCR6  0   0.274   4.7770   1.9554   0.1558
 KTV  H10  H  HNR5  0   0.473   3.5889  -2.9065  -0.1453
 KTV  H11  H  HNH1  0   0.378  -0.5126  -0.5035   0.0379
 KTV  H12  H  HOH1  0   0.488  -5.2535  -0.5030   2.4404

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
 KTV  C19  C18  aromatic  1.400  0.020  1.400
 KTV  C19  C05  aromatic  1.373  0.020  1.373
 KTV  C18  C17  aromatic  1.382  0.020  1.382
 KTV  O20  C04  double    1.206  0.020  1.206
 KTV  C05  C04  single    1.487  0.020  1.487
 KTV  C05  C06  aromatic  1.389  0.020  1.389
 KTV  C17  C07  aromatic  1.416  0.020  1.416
 KTV  C04  N03  single    1.379  0.020  1.379
 KTV  C06  C07  aromatic  1.400  0.020  1.400
 KTV  C06  C02  single    1.467  0.020  1.467
 KTV  C07  N08  single    1.349  0.020  1.349
 KTV  N03  C02  single    1.387  0.020  1.387
 KTV  C02  O01  double    1.210  0.020  1.210
 KTV  N08  C09  single    1.447  0.020  1.447
 KTV  C09  C10  single    1.504  0.020  1.504
 KTV  C10  C11  aromatic  1.389  0.020  1.389
 KTV  C10  C16  aromatic  1.391  0.020  1.391
 KTV  C11  C12  aromatic  1.394  0.020  1.394
 KTV  C16  C15  aromatic  1.388  0.020  1.388
 KTV  C12  O13  single    1.348  0.020  1.348
 KTV  C12  C14  aromatic  1.392  0.020  1.392
 KTV  C15  C14  aromatic  1.386  0.020  1.386
 KTV  C09  H1   single    0.970  0.020  1.090
 KTV  C09  H2   single    0.970  0.020  1.090
 KTV  C11  H3   single    0.930  0.020  1.080
 KTV  C14  H4   single    0.930  0.020  1.080
 KTV  C15  H5   single    0.930  0.020  1.080
 KTV  C16  H6   single    0.930  0.020  1.080
 KTV  C17  H7   single    0.930  0.020  1.080
 KTV  C18  H8   single    0.930  0.020  1.080
 KTV  C19  H9   single    0.930  0.020  1.080
 KTV  N03  H10  single    0.860  0.020  1.020
 KTV  N08  H11  single    0.860  0.020  1.020
 KTV  O13  H12  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
 KTV  O01  C02  N03  125.10  3.000
 KTV  O01  C02  C06  129.11  3.000
 KTV  N03  C02  C06  105.79  3.000
 KTV  O20  C04  N03  126.20  3.000
 KTV  N03  C04  C05  105.36  3.000
 KTV  O20  C04  C05  128.43  3.000
 KTV  C19  C05  C06  122.85  3.000
 KTV  C06  C05  C04  107.80  3.000
 KTV  C19  C05  C04  129.35  3.000
 KTV  C07  C06  C05  122.00  3.000
 KTV  C07  C06  C02  129.75  3.000
 KTV  C05  C06  C02  108.25  3.000
 KTV  N08  C07  C17  122.73  3.000
 KTV  N08  C07  C06  122.08  3.000
 KTV  C17  C07  C06  115.18  3.000
 KTV  H2   C09  H1   106.89  3.000
 KTV  H2   C09  N08  111.25  3.000
 KTV  H1   C09  N08  109.45  3.000
 KTV  H2   C09  C10  110.21  3.000
 KTV  H1   C09  C10  109.16  3.000
 KTV  N08  C09  C10  109.82  3.000
 KTV  C16  C10  C11  119.80  3.000
 KTV  C16  C10  C09  120.11  3.000
 KTV  C11  C10  C09  120.09  3.000
 KTV  H3   C11  C12  119.99  3.000
 KTV  H3   C11  C10  119.56  3.000
 KTV  C12  C11  C10  120.45  3.000
 KTV  O13  C12  C14  117.87  3.000
 KTV  C14  C12  C11  119.69  3.000
 KTV  O13  C12  C11  122.44  3.000
 KTV  H4   C14  C15  120.56  3.000
 KTV  H4   C14  C12  119.87  3.000
 KTV  C15  C14  C12  119.57  3.000
 KTV  H5   C15  C16  119.86  3.000
 KTV  H5   C15  C14  119.21  3.000
 KTV  C16  C15  C14  120.93  3.000
 KTV  H6   C16  C15  120.25  3.000
 KTV  H6   C16  C10  120.17  3.000
 KTV  C15  C16  C10  119.58  3.000
 KTV  H7   C17  C18  118.40  3.000
 KTV  H7   C17  C07  119.92  3.000
 KTV  C18  C17  C07  121.69  3.000
 KTV  H8   C18  C19  119.41  3.000
 KTV  H8   C18  C17  118.21  3.000
 KTV  C19  C18  C17  122.38  3.000
 KTV  H9   C19  C18  121.66  3.000
 KTV  H9   C19  C05  122.44  3.000
 KTV  C18  C19  C05  115.90  3.000
 KTV  H10  N03  C04  123.81  3.000
 KTV  H10  N03  C02  123.39  3.000
 KTV  C04  N03  C02  112.80  3.000
 KTV  H11  N08  C09  117.39  3.000
 KTV  H11  N08  C07  117.39  3.000
 KTV  C09  N08  C07  123.77  3.000
 KTV  H12  O13  C12  110.48  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
 KTV  CONST_01  C17  C18  C19  C05    0.00   0.0  0
 KTV  CONST_02  C17  C07  C06  C05    0.00   0.0  0
 KTV  CONST_03  C18  C19  C05  C06    0.00   0.0  0
 KTV  CONST_04  C18  C17  C07  C06    0.00   0.0  0
 KTV  CONST_05  C19  C18  C17  C07    0.00   0.0  0
 KTV  CONST_06  C19  C05  C06  C07    0.00   0.0  0
 KTV  CONST_07  C14  C12  C11  C10    0.00   0.0  0
 KTV  CONST_08  C14  C15  C16  C10    0.00   0.0  0
 KTV  CONST_09  C15  C16  C10  C11    0.00   0.0  0
 KTV  CONST_10  C15  C14  C12  C11    0.00   0.0  0
 KTV  CONST_11  C16  C10  C11  C12    0.00   0.0  0
 KTV  CONST_12  C16  C15  C14  C12    0.00   0.0  0
 KTV  CONST_13  C06  C02  N03  C04    0.00   0.0  0
 KTV  CONST_14  N08  C07  C06  C02    0.00   0.0  0
 KTV  CONST_15  N08  C07  C06  C05  180.00   0.0  0
 KTV  CONST_16  C12  C11  C10  C09  180.00   0.0  0
 KTV  CONST_17  C15  C16  C10  C09  180.00   0.0  0
 KTV  CONST_18  O13  C12  C11  C10  180.00   0.0  0
 KTV  CONST_19  O13  C12  C14  C15  180.00   0.0  0
 KTV  CONST_20  N08  C07  C17  C18  180.00   0.0  0
 KTV  CONST_21  O01  C02  N03  C04  180.00   0.0  0
 KTV  CONST_22  H9   C19  C05  C04    0.00   0.0  0
 KTV  CONST_23  H8   C18  C19  C05  180.00   0.0  0
 KTV  CONST_24  H7   C17  C07  C06  180.00   0.0  0
 KTV  CONST_25  H5   C15  C16  C10  180.00   0.0  0
 KTV  CONST_26  H6   C16  C10  C11  180.00   0.0  0
 KTV  CONST_27  H4   C14  C12  C11  180.00   0.0  0
 KTV  CONST_28  H3   C11  C12  C14  180.00   0.0  0
 KTV  CONST_29  H10  N03  C02  C06  180.00   0.0  0
 KTV  CONST_30  C09  N08  C07  C06  180.00   0.0  0
 KTV  CONST_31  C17  C07  N08  C09    0.00   0.0  0
 KTV  CONST_32  H11  N08  C07  C06    0.00   0.0  0
 KTV  Var_01    C10  C09  N08  C07  173.08  30.0  3
 KTV  Var_02    N08  C09  C10  C11  104.08  30.0  2

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
 KTV  plan-1  C09  0.020
 KTV  plan-1  C10  0.020
 KTV  plan-1  C11  0.020
 KTV  plan-1  C12  0.020
 KTV  plan-1  C14  0.020
 KTV  plan-1  C15  0.020
 KTV  plan-1  C16  0.020
 KTV  plan-1  O13  0.020
 KTV  plan-1  H3   0.020
 KTV  plan-1  H4   0.020
 KTV  plan-1  H5   0.020
 KTV  plan-1  H6   0.020
 KTV  plan-2  C02  0.020
 KTV  plan-2  C04  0.020
 KTV  plan-2  C05  0.020
 KTV  plan-2  C06  0.020
 KTV  plan-2  C07  0.020
 KTV  plan-2  C17  0.020
 KTV  plan-2  C18  0.020
 KTV  plan-2  C19  0.020
 KTV  plan-2  N03  0.020
 KTV  plan-2  N08  0.020
 KTV  plan-2  O01  0.020
 KTV  plan-2  O20  0.020
 KTV  plan-2  H7   0.020
 KTV  plan-2  H8   0.020
 KTV  plan-2  H9   0.020
 KTV  plan-2  H10  0.020
 KTV  plan-3  C07  0.020
 KTV  plan-3  C09  0.020
 KTV  plan-3  N08  0.020
 KTV  plan-3  H11  0.020

