# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Mar 22 15:15:23 2020
#   Inital geometry file: a 56 line input string
#   Ligand name: (3E)-6,7-dichloro-3-(hydroxyimino)-1,3-dihydro-2H-indol-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O\N=C/1C(=O)Nc2c(Cl)c(Cl)ccc/12
#
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
 1KP  1KP  (3E)-6,7-dichloro-3-(hydroxyimino)-1,3-dihydro-2H-indol-2-one  ligand  18  14  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_1KP
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
 1KP  CL1  CL  CL    0  -0.078   3.4727  -0.9541  -0.0427
 1KP  C4   C   CR6   0  -0.029   1.7591  -0.8299  -0.0325
 1KP  C3   C   CR16  0  -0.235   0.9929  -1.9865  -0.0310
 1KP  C2   C   CR16  0  -0.314  -0.3946  -1.9110  -0.0233
 1KP  C5   C   CR6   0  -0.078   1.1642   0.4332  -0.0263
 1KP  CL   CL  CL    0  -0.071   2.0884   1.8800  -0.0277
 1KP  C6   C   CR56  0   0.502  -0.2138   0.4957  -0.0188
 1KP  C1   C   CR56  0   0.051  -0.9985  -0.6656  -0.0173
 1KP  N1   N   NR15  0  -0.772  -1.0115   1.6215  -0.0125
 1KP  C7   C   CR5   0   0.524  -2.3414   1.2995  -0.0062
 1KP  O1   O   O     0  -0.416  -3.2705   2.0701   0.0007
 1KP  C    C   CR5   0   0.000  -2.3768  -0.2014  -0.0094
 1KP  N    N   N     0  -0.071  -3.5073  -0.7863  -0.0068
 1KP  O    O   OH1   0  -0.507  -3.4220  -2.1181  -0.0103
 1KP  H1   H   HCR6  0   0.293   1.4829  -2.9497  -0.0358
 1KP  H2   H   HCR6  0   0.280  -0.9748  -2.8212  -0.0220
 1KP  H3   H   HNR5  0   0.422  -0.6676   2.5705  -0.0115
 1KP  H6   H   HOH1  0   0.498  -4.3356  -2.4312  -0.0083

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
 1KP  O1  C7   double    1.207  0.020  1.207
 1KP  C7  N1   single    1.368  0.020  1.368
 1KP  C7  C    single    1.501  0.020  1.501
 1KP  N1  C6   single    1.380  0.020  1.380
 1KP  O   N    single    1.335  0.020  1.335
 1KP  C   N    double    1.273  0.020  1.273
 1KP  C   C1   single    1.454  0.020  1.454
 1KP  C6  C1   aromatic  1.402  0.020  1.402
 1KP  C6  C5   aromatic  1.379  0.020  1.379
 1KP  CL  C5   single    1.717  0.020  1.717
 1KP  C1  C2   aromatic  1.384  0.020  1.384
 1KP  C5  C4   aromatic  1.396  0.020  1.396
 1KP  C2  C3   aromatic  1.390  0.020  1.390
 1KP  C4  C3   aromatic  1.387  0.020  1.387
 1KP  C4  CL1  single    1.718  0.020  1.718
 1KP  C3  H1   single    0.930  0.020  1.080
 1KP  C2  H2   single    0.930  0.020  1.080
 1KP  N1  H3   single    0.860  0.020  1.020
 1KP  O   H6   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
 1KP  C5  C4  C3   121.25  3.000
 1KP  C3  C4  CL1  119.37  3.000
 1KP  C5  C4  CL1  119.37  3.000
 1KP  H1  C3  C2   120.08  3.000
 1KP  H1  C3  C4   119.51  3.000
 1KP  C2  C3  C4   120.41  3.000
 1KP  H2  C2  C1   121.61  3.000
 1KP  H2  C2  C3   119.40  3.000
 1KP  C1  C2  C3   118.99  3.000
 1KP  C6  C5  CL   119.98  3.000
 1KP  CL  C5  C4   122.21  3.000
 1KP  C6  C5  C4   117.82  3.000
 1KP  N1  C6  C1   110.63  3.000
 1KP  C1  C6  C5   121.45  3.000
 1KP  N1  C6  C5   127.91  3.000
 1KP  C   C1  C6   105.43  3.000
 1KP  C6  C1  C2   120.08  3.000
 1KP  C   C1  C2   134.49  3.000
 1KP  H3  N1  C7   123.53  3.000
 1KP  H3  N1  C6   124.76  3.000
 1KP  C7  N1  C6   111.71  3.000
 1KP  C   C7  O1   128.32  3.000
 1KP  C   C7  N1   104.96  3.000
 1KP  O1  C7  N1   126.72  3.000
 1KP  N   C   C7   118.71  3.000
 1KP  N   C   C1   134.02  3.000
 1KP  C7  C   C1   107.26  3.000
 1KP  O   N   C    113.70  3.000
 1KP  H6  O   N    105.25  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
 1KP  CONST_01  C1  C6  C5  C4     0.00  0.0  0
 1KP  CONST_02  C1  C2  C3  C4     0.00  0.0  0
 1KP  CONST_03  C6  C1  C2  C3     0.00  0.0  0
 1KP  CONST_04  C6  C5  C4  C3     0.00  0.0  0
 1KP  CONST_05  C5  C6  C1  C2     0.00  0.0  0
 1KP  CONST_06  C5  C4  C3  C2     0.00  0.0  0
 1KP  CONST_07  C   C7  N1  C6     0.00  0.0  0
 1KP  CONST_08  C6  C5  C4  CL1  180.00  0.0  0
 1KP  CONST_09  C2  C3  C4  CL1  180.00  0.0  0
 1KP  CONST_10  CL  C5  C4  C3   180.00  0.0  0
 1KP  CONST_11  N1  C6  C5  CL     0.00  0.0  0
 1KP  CONST_12  C1  C6  C5  CL   180.00  0.0  0
 1KP  CONST_13  O1  C7  N1  C6   180.00  0.0  0
 1KP  CONST_14  H2  C2  C3  C4   180.00  0.0  0
 1KP  CONST_15  H1  C3  C4  C5   180.00  0.0  0
 1KP  CONST_16  H3  N1  C7  C    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
 1KP  plan-1  CL1  0.020
 1KP  plan-1  C4   0.020
 1KP  plan-1  C3   0.020
 1KP  plan-1  C2   0.020
 1KP  plan-1  C5   0.020
 1KP  plan-1  CL   0.020
 1KP  plan-1  C6   0.020
 1KP  plan-1  C1   0.020
 1KP  plan-1  N1   0.020
 1KP  plan-1  C7   0.020
 1KP  plan-1  O1   0.020
 1KP  plan-1  C    0.020
 1KP  plan-1  N    0.020
 1KP  plan-1  H1   0.020
 1KP  plan-1  H2   0.020
 1KP  plan-1  H3   0.020

