# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May 12 04:56:23 2020
#   Inital geometry file: a 89 line input string
#   Ligand name: 4-{[(2-hydroxyphenyl)methyl]amino}-1H-isoindole-1,3(2H)-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccccc1CNc2cccc3C(=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
 KTM  KTM  4-{[(2-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_KTM
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
 KTM  C19  C  CR56  0  -0.067   3.1773  -0.4027  -0.1757
 KTM  C18  C  CR16  0  -0.328   3.4698  -1.7349  -0.3347
 KTM  C17  C  CR16  0  -0.243   2.3810  -2.6100  -0.2995
 KTM  C16  C  CR16  0  -0.328   1.0823  -2.1645  -0.1205
 KTM  C14  C  CR6   0   0.319  -3.2347   0.2220  -0.8113
 KTM  C10  C  CR16  0  -0.304  -3.8168  -0.3929   1.4379
 KTM  C13  C  CR16  0  -0.333  -4.4629   0.8636  -0.9423
 KTM  C02  C  CR5   0   0.570   4.0922   0.7687  -0.1540
 KTM  C04  C  CR5   0   0.580   1.9406   1.5290   0.1496
 KTM  C05  C  CR56  0  -0.112   1.8823   0.0648   0.0039
 KTM  C06  C  CR6   0   0.380   0.7845  -0.7952   0.0280
 KTM  C08  C  CH2   0  -0.362  -1.6109  -1.1769   0.5154
 KTM  C09  C  CR6   0  -0.027  -2.9066  -0.4253   0.3878
 KTM  C11  C  CR16  0  -0.269  -5.0431   0.2441   1.3121
 KTM  C12  C  CR16  0  -0.254  -5.3623   0.8671   0.1131
 KTM  N03  N  NR15  0  -0.743   3.2785   1.8652   0.0414
 KTM  N07  N  NH1   0  -0.748  -0.4946  -0.3148   0.1524
 KTM  O01  O  O     0  -0.398   5.2910   0.7845  -0.2777
 KTM  O20  O  O     0  -0.414   1.0348   2.3093   0.3334
 KTM  H1   H  HCR6  0   0.272   4.4802  -2.0927  -0.4755
 KTM  H2   H  HCR6  0   0.278   2.5485  -3.6731  -0.4097
 KTM  H3   H  HCR6  0   0.290   0.2903  -2.8993  -0.0975
 KTM  H4   H  HCR6  0   0.257  -3.5569  -0.8838   2.3686
 KTM  H5   H  HCR6  0   0.262  -4.7056   1.3601  -1.8739
 KTM  H6   H  HCH2  0   0.271  -1.5041  -1.5749   1.5293
 KTM  H7   H  HCH2  0   0.273  -1.6248  -2.0348  -0.1615
 KTM  H8   H  HCR6  0   0.253  -5.7386   0.2557   2.1403
 KTM  H9   H  HCR6  0   0.257  -6.3135   1.3710  -0.0024
 KTM  H10  H  HNR5  0   0.427   3.6194   2.8148   0.1018
 KTM  H11  H  HNH1  0   0.400  -0.5484   0.6103   0.5569
 KTM  H12  H  HOH1  0   0.479  -1.4954   0.0330  -1.5656
 KTM  O15  O  OH1   0  -0.638  -2.3970   0.2329  -1.8691

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
 KTM  O15  C14  single    1.349  0.020  1.349
 KTM  C14  C13  aromatic  1.392  0.020  1.392
 KTM  C14  C09  aromatic  1.402  0.020  1.402
 KTM  C13  C12  aromatic  1.387  0.020  1.387
 KTM  C08  C09  single    1.503  0.020  1.503
 KTM  C08  N07  single    1.456  0.020  1.456
 KTM  O20  C04  double    1.210  0.020  1.210
 KTM  C09  C10  aromatic  1.390  0.020  1.390
 KTM  N07  C06  single    1.372  0.020  1.372
 KTM  C12  C11  aromatic  1.388  0.020  1.388
 KTM  C04  N03  single    1.384  0.020  1.384
 KTM  C04  C05  single    1.473  0.020  1.473
 KTM  C06  C05  aromatic  1.395  0.020  1.395
 KTM  C06  C16  aromatic  1.409  0.020  1.409
 KTM  N03  C02  single    1.379  0.020  1.379
 KTM  C05  C19  aromatic  1.388  0.020  1.388
 KTM  C10  C11  aromatic  1.388  0.020  1.388
 KTM  C16  C17  aromatic  1.385  0.020  1.385
 KTM  C02  C19  single    1.487  0.020  1.487
 KTM  C02  O01  double    1.205  0.020  1.205
 KTM  C19  C18  aromatic  1.373  0.020  1.373
 KTM  C17  C18  aromatic  1.397  0.020  1.397
 KTM  C18  H1   single    0.930  0.020  1.080
 KTM  C17  H2   single    0.930  0.020  1.080
 KTM  C16  H3   single    0.930  0.020  1.080
 KTM  C10  H4   single    0.930  0.020  1.080
 KTM  C13  H5   single    0.930  0.020  1.080
 KTM  C08  H6   single    0.970  0.020  1.090
 KTM  C08  H7   single    0.970  0.020  1.090
 KTM  C11  H8   single    0.930  0.020  1.080
 KTM  C12  H9   single    0.930  0.020  1.080
 KTM  N03  H10  single    0.860  0.020  1.020
 KTM  N07  H11  single    0.890  0.020  1.040
 KTM  O15  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
 KTM  C05  C19  C02  107.87  3.000
 KTM  C02  C19  C18  129.43  3.000
 KTM  C05  C19  C18  122.70  3.000
 KTM  H1   C18  C17  121.62  3.000
 KTM  H1   C18  C19  122.36  3.000
 KTM  C17  C18  C19  116.02  3.000
 KTM  H2   C17  C16  118.32  3.000
 KTM  H2   C17  C18  119.49  3.000
 KTM  C16  C17  C18  122.19  3.000
 KTM  H3   C16  C06  120.24  3.000
 KTM  H3   C16  C17  118.13  3.000
 KTM  C06  C16  C17  121.63  3.000
 KTM  O15  C14  C09  121.94  3.000
 KTM  C09  C14  C13  120.00  3.000
 KTM  O15  C14  C13  118.05  3.000
 KTM  H4   C10  C11  119.85  3.000
 KTM  H4   C10  C09  118.76  3.000
 KTM  C11  C10  C09  121.39  3.000
 KTM  H5   C13  C12  120.54  3.000
 KTM  H5   C13  C14  119.34  3.000
 KTM  C12  C13  C14  120.12  3.000
 KTM  O01  C02  N03  126.22  3.000
 KTM  O01  C02  C19  128.39  3.000
 KTM  N03  C02  C19  105.39  3.000
 KTM  O20  C04  N03  125.39  3.000
 KTM  N03  C04  C05  105.79  3.000
 KTM  O20  C04  C05  128.82  3.000
 KTM  C06  C05  C04  129.98  3.000
 KTM  C06  C05  C19  121.92  3.000
 KTM  C04  C05  C19  108.10  3.000
 KTM  N07  C06  C05  121.30  3.000
 KTM  C05  C06  C16  115.53  3.000
 KTM  N07  C06  C16  123.15  3.000
 KTM  H7   C08  H6   106.83  3.000
 KTM  H7   C08  N07  108.66  3.000
 KTM  H6   C08  N07  111.80  3.000
 KTM  H7   C08  C09  109.20  3.000
 KTM  H6   C08  C09  110.15  3.000
 KTM  N07  C08  C09  110.09  3.000
 KTM  C08  C09  C10  120.79  3.000
 KTM  C10  C09  C14  118.83  3.000
 KTM  C08  C09  C14  120.35  3.000
 KTM  H8   C11  C12  120.58  3.000
 KTM  H8   C11  C10  120.25  3.000
 KTM  C12  C11  C10  119.17  3.000
 KTM  H9   C12  C11  120.20  3.000
 KTM  H9   C12  C13  119.33  3.000
 KTM  C11  C12  C13  120.47  3.000
 KTM  H10  N03  C04  123.35  3.000
 KTM  H10  N03  C02  123.80  3.000
 KTM  C04  N03  C02  112.85  3.000
 KTM  H11  N07  C08  113.65  3.000
 KTM  H11  N07  C06  113.97  3.000
 KTM  C08  N07  C06  122.00  3.000
 KTM  H12  O15  C14  109.23  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
 KTM  CONST_01  C16  C06  C05  C19     0.00   0.0  0
 KTM  CONST_02  C16  C17  C18  C19     0.00   0.0  0
 KTM  CONST_03  C06  C05  C19  C18     0.00   0.0  0
 KTM  CONST_04  C06  C16  C17  C18     0.00   0.0  0
 KTM  CONST_05  C05  C06  C16  C17     0.00   0.0  0
 KTM  CONST_06  C05  C19  C18  C17     0.00   0.0  0
 KTM  CONST_07  C11  C12  C13  C14     0.00   0.0  0
 KTM  CONST_08  C11  C10  C09  C14     0.00   0.0  0
 KTM  CONST_09  C13  C14  C09  C10     0.00   0.0  0
 KTM  CONST_10  C13  C12  C11  C10     0.00   0.0  0
 KTM  CONST_11  C12  C13  C14  C09     0.00   0.0  0
 KTM  CONST_12  C12  C11  C10  C09     0.00   0.0  0
 KTM  CONST_13  C04  N03  C02  C19     0.00   0.0  0
 KTM  CONST_14  N07  C06  C05  C19   180.00   0.0  0
 KTM  CONST_15  N07  C06  C16  C17   180.00   0.0  0
 KTM  CONST_16  O15  C14  C09  C10   180.00   0.0  0
 KTM  CONST_17  C08  C09  C14  C13   180.00   0.0  0
 KTM  CONST_18  N07  C06  C05  C04     0.00   0.0  0
 KTM  CONST_19  C11  C10  C09  C08   180.00   0.0  0
 KTM  CONST_20  O15  C14  C13  C12   180.00   0.0  0
 KTM  CONST_21  O01  C02  N03  C04   180.00   0.0  0
 KTM  CONST_22  H2   C17  C18  C19   180.00   0.0  0
 KTM  CONST_23  H3   C16  C17  C18   180.00   0.0  0
 KTM  CONST_24  H1   C18  C17  C16   180.00   0.0  0
 KTM  CONST_25  H9   C12  C13  C14   180.00   0.0  0
 KTM  CONST_26  H4   C10  C09  C14   180.00   0.0  0
 KTM  CONST_27  H8   C11  C12  C13   180.00   0.0  0
 KTM  CONST_28  H5   C13  C14  C09   180.00   0.0  0
 KTM  CONST_29  H10  N03  C02  C19   180.00   0.0  0
 KTM  Var_01    N07  C08  C09  C14    53.61  30.0  2
 KTM  Var_02    C09  C08  N07  C06  -172.08  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
 KTM  plan-1  C14  0.020
 KTM  plan-1  C10  0.020
 KTM  plan-1  C13  0.020
 KTM  plan-1  C08  0.020
 KTM  plan-1  C09  0.020
 KTM  plan-1  C11  0.020
 KTM  plan-1  C12  0.020
 KTM  plan-1  H4   0.020
 KTM  plan-1  H5   0.020
 KTM  plan-1  H8   0.020
 KTM  plan-1  H9   0.020
 KTM  plan-1  O15  0.020
 KTM  plan-2  C19  0.020
 KTM  plan-2  C18  0.020
 KTM  plan-2  C17  0.020
 KTM  plan-2  C16  0.020
 KTM  plan-2  C02  0.020
 KTM  plan-2  C04  0.020
 KTM  plan-2  C05  0.020
 KTM  plan-2  C06  0.020
 KTM  plan-2  N03  0.020
 KTM  plan-2  N07  0.020
 KTM  plan-2  O01  0.020
 KTM  plan-2  O20  0.020
 KTM  plan-2  H1   0.020
 KTM  plan-2  H2   0.020
 KTM  plan-2  H3   0.020
 KTM  plan-2  H10  0.020
 KTM  plan-3  C06  0.020
 KTM  plan-3  C08  0.020
 KTM  plan-3  N07  0.020
 KTM  plan-3  H11  0.020

