# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Mar 22 23:27:04 2020
#   Inital geometry file: a 50 line input string
#   Ligand name: 6-bromo-1,3-dihydro-2H-indol-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Brc1ccc2CC(=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
 1P8  1P8  6-bromo-1,3-dihydro-2H-indol-2-one  ligand  17  11  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_1P8
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
 1P8  O8   O   O     0  -0.451  -4.7124  -0.8521   0.0460
 1P8  C7   C   CR5   0   0.516  -3.5807  -0.4191   0.0393
 1P8  C6   C   CH2   0  -0.620  -3.1475   1.0387   0.0619
 1P8  N9   N   NR15  0  -0.742  -2.4414  -1.1716   0.0095
 1P8  C10  C   CR56  0   0.425  -1.2961  -0.3923   0.0099
 1P8  C11  C   CR16  0  -0.278   0.0220  -0.8065  -0.0133
 1P8  C2   C   CR6   0  -0.122   0.9885   0.1957  -0.0052
 1P8  BR1  BR  BR    0  -0.046   2.8086  -0.3119  -0.0354
 1P8  C5   C   CR56  0   0.010  -1.6557   0.9557   0.0403
 1P8  C4   C   CR16  0  -0.316  -0.6767   1.9237   0.0473
 1P8  C3   C   CR16  0  -0.244   0.6660   1.5439   0.0244
 1P8  H1   H   HCH2  0   0.308  -3.5649   1.5642  -0.8005
 1P8  H2   H   HCH2  0   0.308  -3.5398   1.5296   0.9558
 1P8  H3   H   HNR5  0   0.416  -2.4452  -2.1806  -0.0095
 1P8  H4   H   HCR6  0   0.289   0.2837  -1.8557  -0.0371
 1P8  H5   H   HCR6  0   0.268  -0.9342   2.9748   0.0707
 1P8  H6   H   HCR6  0   0.279   1.4387   2.2997   0.0307

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
 1P8  BR1  C2   single    1.890  0.020  1.890
 1P8  C3   C2   aromatic  1.386  0.020  1.386
 1P8  C3   C4   aromatic  1.396  0.020  1.396
 1P8  C2   C11  aromatic  1.392  0.020  1.392
 1P8  C4   C5   aromatic  1.377  0.020  1.377
 1P8  C11  C10  aromatic  1.382  0.020  1.382
 1P8  C5   C10  aromatic  1.395  0.020  1.395
 1P8  C5   C6   single    1.494  0.020  1.494
 1P8  C10  N9   single    1.385  0.020  1.385
 1P8  C6   C7   single    1.521  0.020  1.521
 1P8  N9   C7   single    1.366  0.020  1.366
 1P8  C7   O8   double    1.212  0.020  1.212
 1P8  C6   H1   single    0.970  0.020  1.090
 1P8  C6   H2   single    0.970  0.020  1.090
 1P8  N9   H3   single    0.860  0.020  1.020
 1P8  C11  H4   single    0.930  0.020  1.080
 1P8  C4   H5   single    0.930  0.020  1.080
 1P8  C3   H6   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
 1P8  N9   C7   C6   106.91  3.000
 1P8  N9   C7   O8   125.62  3.000
 1P8  C6   C7   O8   127.48  3.000
 1P8  H2   C6   H1   107.01  3.000
 1P8  H2   C6   C5   113.28  3.000
 1P8  H1   C6   C5   113.37  3.000
 1P8  H2   C6   C7   109.90  3.000
 1P8  H1   C6   C7   109.91  3.000
 1P8  C5   C6   C7   103.35  3.000
 1P8  H3   N9   C10  124.44  3.000
 1P8  H3   N9   C7   123.24  3.000
 1P8  C10  N9   C7   112.32  3.000
 1P8  C5   C10  C11  122.39  3.000
 1P8  C5   C10  N9   109.29  3.000
 1P8  C11  C10  N9   128.32  3.000
 1P8  H4   C11  C2   122.03  3.000
 1P8  H4   C11  C10  121.46  3.000
 1P8  C2   C11  C10  116.51  3.000
 1P8  C3   C2   BR1  119.05  3.000
 1P8  C3   C2   C11  122.58  3.000
 1P8  BR1  C2   C11  118.37  3.000
 1P8  C4   C5   C10  119.74  3.000
 1P8  C10  C5   C6   108.14  3.000
 1P8  C4   C5   C6   132.12  3.000
 1P8  H5   C4   C3   119.57  3.000
 1P8  H5   C4   C5   120.91  3.000
 1P8  C3   C4   C5   119.52  3.000
 1P8  H6   C3   C4   119.82  3.000
 1P8  H6   C3   C2   120.92  3.000
 1P8  C4   C3   C2   119.26  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
 1P8  CONST_01  C3   C2   C11  C10    0.00   0.0  0
 1P8  CONST_02  C3   C4   C5   C10    0.00   0.0  0
 1P8  CONST_03  C4   C3   C2   C11    0.00   0.0  0
 1P8  CONST_04  C4   C5   C10  C11    0.00   0.0  0
 1P8  CONST_05  C5   C4   C3   C2     0.00   0.0  0
 1P8  CONST_06  C5   C10  C11  C2     0.00   0.0  0
 1P8  CONST_07  C10  N9   C7   C6     0.00   0.0  0
 1P8  CONST_08  BR1  C2   C11  C10  180.00   0.0  0
 1P8  CONST_09  C4   C3   C2   BR1  180.00   0.0  0
 1P8  CONST_10  C10  N9   C7   O8   180.00   0.0  0
 1P8  CONST_11  H5   C4   C5   C6     0.00   0.0  0
 1P8  CONST_12  H4   C11  C10  N9     0.00   0.0  0
 1P8  CONST_13  H6   C3   C2   C11  180.00   0.0  0
 1P8  CONST_14  H3   N9   C7   C6   180.00   0.0  0
 1P8  Var_01    H1   C6   C7   N9   121.30  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
 1P8  plan-1  O8   0.020
 1P8  plan-1  C7   0.020
 1P8  plan-1  C6   0.020
 1P8  plan-1  N9   0.020
 1P8  plan-1  C10  0.020
 1P8  plan-1  C11  0.020
 1P8  plan-1  C2   0.020
 1P8  plan-1  BR1  0.020
 1P8  plan-1  C5   0.020
 1P8  plan-1  C4   0.020
 1P8  plan-1  C3   0.020
 1P8  plan-1  H3   0.020
 1P8  plan-1  H4   0.020
 1P8  plan-1  H5   0.020
 1P8  plan-1  H6   0.020

