# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 10:35:16 2020
#   Inital geometry file: a 50 line input string
#   Ligand name: 6-chloro-1,3-dihydroindol-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Clc1ccc2CC(=O)Nc2c1
#
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
 ES2  ES2  6-chloro-1,3-dihydroindol-2-one  ligand  17  11  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ES2
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
 ES2  C10   C   CR56  0   0.419   0.5426   0.4308  -0.0045
 ES2  CL01  CL  CL    0  -0.128  -3.4124   0.5337  -0.0021
 ES2  C02   C   CR6   0  -0.049  -1.7707  -0.0268  -0.0075
 ES2  C03   C   CR16  0  -0.229  -1.5251  -1.3904  -0.0198
 ES2  C04   C   CR16  0  -0.326  -0.2069  -1.8468  -0.0243
 ES2  C05   C   CR56  0   0.014   0.8258  -0.9359  -0.0166
 ES2  C06   C   CH2   0  -0.619   2.3108  -1.1030  -0.0196
 ES2  C07   C   CR5   0   0.516   2.8253   0.3281  -0.0090
 ES2  O08   O   O     0  -0.452   3.9797   0.6965  -0.0086
 ES2  N09   N   NR15  0  -0.741   1.7303   1.1440   0.0005
 ES2  C11   C   CR16  0  -0.268  -0.7497   0.9186   0.0005
 ES2  H03   H   HCR6  0   0.278  -2.3454  -2.0940  -0.0261
 ES2  H04   H   HCR6  0   0.267  -0.0096  -2.9111  -0.0342
 ES2  H06   H   HCH2  0   0.307   2.6886  -1.6396   0.8541
 ES2  H06A  H   HCH2  0   0.307   2.6865  -1.6258  -0.9026
 ES2  HN09  H   HNR5  0   0.416   1.7920   2.1514   0.0074
 ES2  H11   H   HCR6  0   0.289  -0.9609   1.9791   0.0104

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
 ES2  C10   C05   aromatic  1.396  0.020  1.396
 ES2  C10   N09   single    1.385  0.020  1.385
 ES2  C10   C11   aromatic  1.381  0.020  1.381
 ES2  CL01  C02   single    1.735  0.020  1.735
 ES2  C02   C03   aromatic  1.386  0.020  1.386
 ES2  C02   C11   aromatic  1.391  0.020  1.391
 ES2  C03   C04   aromatic  1.395  0.020  1.395
 ES2  C04   C05   aromatic  1.377  0.020  1.377
 ES2  C05   C06   single    1.494  0.020  1.494
 ES2  C06   C07   single    1.521  0.020  1.521
 ES2  C07   O08   double    1.212  0.020  1.212
 ES2  C07   N09   single    1.366  0.020  1.366
 ES2  C03   H03   single    0.930  0.020  1.080
 ES2  C04   H04   single    0.930  0.020  1.080
 ES2  C06   H06   single    0.970  0.020  1.090
 ES2  C06   H06A  single    0.970  0.020  1.090
 ES2  N09   HN09  single    0.860  0.020  1.020
 ES2  C11   H11   single    0.930  0.020  1.080

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
 ES2  C11   C10  N09   128.34  3.000
 ES2  C11   C10  C05   122.38  3.000
 ES2  N09   C10  C05   109.28  3.000
 ES2  C11   C02  C03   122.59  3.000
 ES2  C11   C02  CL01  118.35  3.000
 ES2  C03   C02  CL01  119.06  3.000
 ES2  H03   C03  C04   120.28  3.000
 ES2  H03   C03  C02   120.41  3.000
 ES2  C04   C03  C02   119.31  3.000
 ES2  H04   C04  C05   120.91  3.000
 ES2  H04   C04  C03   119.60  3.000
 ES2  C05   C04  C03   119.49  3.000
 ES2  C06   C05  C04   132.17  3.000
 ES2  C06   C05  C10   108.13  3.000
 ES2  C04   C05  C10   119.71  3.000
 ES2  H06A  C06  H06   106.99  3.000
 ES2  H06A  C06  C07   109.85  3.000
 ES2  H06   C06  C07   109.85  3.000
 ES2  H06A  C06  C05   113.38  3.000
 ES2  H06   C06  C05   113.38  3.000
 ES2  C07   C06  C05   103.35  3.000
 ES2  N09   C07  O08   125.61  3.000
 ES2  N09   C07  C06   106.92  3.000
 ES2  O08   C07  C06   127.47  3.000
 ES2  HN09  N09  C07   123.19  3.000
 ES2  HN09  N09  C10   124.49  3.000
 ES2  C07   N09  C10   112.32  3.000
 ES2  H11   C11  C02   121.54  3.000
 ES2  H11   C11  C10   121.94  3.000
 ES2  C02   C11  C10   116.52  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
 ES2  CONST_01  C03   C04  C05  C10     0.00   0.0  0
 ES2  CONST_02  C03   C02  C11  C10     0.00   0.0  0
 ES2  CONST_03  C05   C04  C03  C02     0.00   0.0  0
 ES2  CONST_04  C05   C10  C11  C02     0.00   0.0  0
 ES2  CONST_05  C11   C02  C03  C04     0.00   0.0  0
 ES2  CONST_06  C11   C10  C05  C04     0.00   0.0  0
 ES2  CONST_07  C06   C07  N09  C10     0.00   0.0  0
 ES2  CONST_08  CL01  C02  C11  C10   180.00   0.0  0
 ES2  CONST_09  C04   C03  C02  CL01  180.00   0.0  0
 ES2  CONST_10  O08   C07  N09  C10   180.00   0.0  0
 ES2  CONST_11  H04   C04  C05  C10   180.00   0.0  0
 ES2  CONST_12  H11   C11  C02  C03   180.00   0.0  0
 ES2  CONST_13  H03   C03  C04  C05   180.00   0.0  0
 ES2  CONST_14  HN09  N09  C07  C06   180.00   0.0  0
 ES2  Var_01    H06   C06  C05  C10   118.82  30.0  1

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
 ES2  plan-1  C10   0.020
 ES2  plan-1  CL01  0.020
 ES2  plan-1  C02   0.020
 ES2  plan-1  C03   0.020
 ES2  plan-1  C04   0.020
 ES2  plan-1  C05   0.020
 ES2  plan-1  C06   0.020
 ES2  plan-1  C07   0.020
 ES2  plan-1  O08   0.020
 ES2  plan-1  N09   0.020
 ES2  plan-1  C11   0.020
 ES2  plan-1  H03   0.020
 ES2  plan-1  H04   0.020
 ES2  plan-1  HN09  0.020
 ES2  plan-1  H11   0.020

