# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  9 02:10:44 2020
#   Inital geometry file: a 51 line input string
#   Ligand name: 5-chloro-1H-indole-2,3-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Clc1ccc2NC(=O)C(=O)c2c1
#
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
 2HQ  2HQ  5-chloro-1H-indole-2,3-dione  ligand  16  12  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_2HQ
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
 2HQ  OAL  O   O     0  -0.329  -2.0184  -2.1507  -0.0096
 2HQ  CAI  C   CR5   0   0.248  -1.7142  -0.9891  -0.0106
 2HQ  CAE  C   CR56  0  -0.083  -0.4089  -0.3394   0.0001
 2HQ  CAF  C   CR16  0  -0.232   0.8705  -0.8656   0.0131
 2HQ  CAA  C   CR6   0  -0.050   1.9265   0.0311   0.0194
 2HQ  CLA  CL  CL    0  -0.115   3.5523  -0.5635   0.0347
 2HQ  CAB  C   CR16  0  -0.192   1.7050   1.4056   0.0131
 2HQ  CAC  C   CR16  0  -0.296   0.4172   1.9296   0.0001
 2HQ  CAD  C   CR56  0   0.426  -0.6367   1.0382  -0.0064
 2HQ  NAH  N   NR15  0  -0.763  -2.0002   1.3120  -0.0201
 2HQ  CAJ  C   CR5   0   0.462  -2.7421   0.1758  -0.0254
 2HQ  OAK  O   O     0  -0.395  -3.9401   0.0583  -0.0384
 2HQ  H1   H   HCR6  0   0.297   1.0335  -1.9351   0.0175
 2HQ  H2   H   HCR6  0   0.299   2.5474   2.0837   0.0185
 2HQ  H3   H   HCR6  0   0.294   0.2625   2.9996  -0.0048
 2HQ  H4   H   HNR5  0   0.429  -2.3887   2.2440  -0.0293

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
 2HQ  CAC  CAB  aromatic  1.390  0.020  1.390
 2HQ  CAC  CAD  aromatic  1.380  0.020  1.380
 2HQ  CAB  CAA  aromatic  1.392  0.020  1.392
 2HQ  CAD  NAH  single    1.391  0.020  1.391
 2HQ  CAD  CAE  aromatic  1.396  0.020  1.396
 2HQ  CAA  CLA  single    1.731  0.020  1.731
 2HQ  CAA  CAF  aromatic  1.385  0.020  1.385
 2HQ  NAH  CAJ  single    1.357  0.020  1.357
 2HQ  CAE  CAF  aromatic  1.383  0.020  1.383
 2HQ  CAE  CAI  single    1.458  0.020  1.458
 2HQ  CAJ  OAK  double    1.204  0.020  1.204
 2HQ  CAJ  CAI  single    1.554  0.020  1.554
 2HQ  CAI  OAL  double    1.201  0.020  1.201
 2HQ  CAF  H1   single    0.930  0.020  1.080
 2HQ  CAB  H2   single    0.930  0.020  1.080
 2HQ  CAC  H3   single    0.930  0.020  1.080
 2HQ  NAH  H4   single    0.860  0.020  1.020

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
 2HQ  CAJ  CAI  CAE  104.97  3.000
 2HQ  CAJ  CAI  OAL  123.90  3.000
 2HQ  CAE  CAI  OAL  131.13  3.000
 2HQ  CAD  CAE  CAF  121.75  3.000
 2HQ  CAF  CAE  CAI  131.19  3.000
 2HQ  CAD  CAE  CAI  107.07  3.000
 2HQ  H1   CAF  CAA  121.66  3.000
 2HQ  H1   CAF  CAE  121.03  3.000
 2HQ  CAA  CAF  CAE  117.31  3.000
 2HQ  CAB  CAA  CLA  119.25  3.000
 2HQ  CLA  CAA  CAF  119.58  3.000
 2HQ  CAB  CAA  CAF  121.18  3.000
 2HQ  H2   CAB  CAC  119.03  3.000
 2HQ  H2   CAB  CAA  119.67  3.000
 2HQ  CAC  CAB  CAA  121.30  3.000
 2HQ  H3   CAC  CAD  122.00  3.000
 2HQ  H3   CAC  CAB  120.37  3.000
 2HQ  CAD  CAC  CAB  117.64  3.000
 2HQ  NAH  CAD  CAC  128.42  3.000
 2HQ  NAH  CAD  CAE  110.75  3.000
 2HQ  CAC  CAD  CAE  120.83  3.000
 2HQ  H4   NAH  CAJ  124.22  3.000
 2HQ  H4   NAH  CAD  123.99  3.000
 2HQ  CAJ  NAH  CAD  111.79  3.000
 2HQ  OAK  CAJ  NAH  128.74  3.000
 2HQ  OAK  CAJ  CAI  125.83  3.000
 2HQ  NAH  CAJ  CAI  105.43  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
 2HQ  CONST_01  CAB  CAC  CAD  CAE    0.00  0.0  0
 2HQ  CONST_02  CAB  CAA  CAF  CAE    0.00  0.0  0
 2HQ  CONST_03  CAC  CAB  CAA  CAF    0.00  0.0  0
 2HQ  CONST_04  CAC  CAD  CAE  CAF    0.00  0.0  0
 2HQ  CONST_05  CAD  CAC  CAB  CAA    0.00  0.0  0
 2HQ  CONST_06  CAD  CAE  CAF  CAA    0.00  0.0  0
 2HQ  CONST_07  CAD  NAH  CAJ  CAI    0.00  0.0  0
 2HQ  CONST_08  CLA  CAA  CAF  CAE  180.00  0.0  0
 2HQ  CONST_09  CAC  CAB  CAA  CLA  180.00  0.0  0
 2HQ  CONST_10  OAK  CAJ  NAH  CAD  180.00  0.0  0
 2HQ  CONST_11  H1   CAF  CAE  CAI    0.00  0.0  0
 2HQ  CONST_12  H3   CAC  CAD  CAE  180.00  0.0  0
 2HQ  CONST_13  H2   CAB  CAA  CAF  180.00  0.0  0
 2HQ  CONST_14  H4   NAH  CAJ  CAI  180.00  0.0  0

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
 2HQ  plan-1  OAL  0.020
 2HQ  plan-1  CAI  0.020
 2HQ  plan-1  CAE  0.020
 2HQ  plan-1  CAF  0.020
 2HQ  plan-1  CAA  0.020
 2HQ  plan-1  CLA  0.020
 2HQ  plan-1  CAB  0.020
 2HQ  plan-1  CAC  0.020
 2HQ  plan-1  CAD  0.020
 2HQ  plan-1  NAH  0.020
 2HQ  plan-1  CAJ  0.020
 2HQ  plan-1  OAK  0.020
 2HQ  plan-1  H1   0.020
 2HQ  plan-1  H2   0.020
 2HQ  plan-1  H3   0.020
 2HQ  plan-1  H4   0.020

