# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 14:56:57 2022
#   Inital geometry file: a 50 line input string
#   Ligand name: 5-chloranyl-1,3-dihydroindol-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Clc1ccc2NC(=O)Cc2c1
#
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
 3IS  3IS  5-chloranyl-1,3-dihydroindol-2-one  ligand  17  11  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_3IS
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
 3IS  O   O   O     0  -0.443  4.4376  -17.4314  19.3283
 3IS  C4  C   CR5   0   0.513  4.5364  -16.2493  19.0847
 3IS  N   N   NR15  0  -0.740  3.4975  -15.3786  18.9213
 3IS  C5  C   CH2   0  -0.620  5.8169  -15.4471  18.9000
 3IS  C6  C   CR56  0   0.001  5.3217  -14.0636  18.6263
 3IS  C7  C   CR16  0  -0.279  5.9944  -12.8874  18.3795
 3IS  C   C   CR6   0  -0.047  5.2401  -11.7375  18.1572
 3IS  CL  CL  CL    0  -0.135  6.0612  -10.2385  17.8511
 3IS  C3  C   CR56  0   0.421  3.9268  -14.0879  18.6505
 3IS  C2  C   CR16  0  -0.305  3.1766  -12.9498  18.4269
 3IS  C1  C   CR16  0  -0.223  3.8546  -11.7602  18.1766
 3IS  H1  H   HNR5  0   0.413  2.5288  -15.6537  18.9907
 3IS  H2  H   HCH2  0   0.306  6.4030  -15.8653  18.0780
 3IS  H3  H   HCH2  0   0.306  6.4347  -15.5152  19.7987
 3IS  H4  H   HCR6  0   0.277  7.0760  -12.8549  18.3598
 3IS  H5  H   HCR6  0   0.276  2.0951  -12.9695  18.4438
 3IS  H6  H   HCR6  0   0.280  3.2937  -10.8528  17.9980

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
 3IS  CL  C   single    1.736  0.020  1.736
 3IS  C   C1  aromatic  1.386  0.020  1.386
 3IS  C   C7  aromatic  1.393  0.020  1.393
 3IS  C1  C2  aromatic  1.392  0.020  1.392
 3IS  C7  C6  aromatic  1.377  0.020  1.377
 3IS  C2  C3  aromatic  1.381  0.020  1.381
 3IS  C6  C3  aromatic  1.395  0.020  1.395
 3IS  C6  C5  single    1.495  0.020  1.495
 3IS  C3  N   single    1.387  0.020  1.387
 3IS  C5  C4  single    1.522  0.020  1.522
 3IS  N   C4  single    1.365  0.020  1.365
 3IS  C4  O   double    1.211  0.020  1.211
 3IS  N   H1  single    0.860  0.020  1.020
 3IS  C5  H2  single    0.970  0.020  1.090
 3IS  C5  H3  single    0.970  0.020  1.090
 3IS  C7  H4  single    0.930  0.020  1.080
 3IS  C2  H5  single    0.930  0.020  1.080
 3IS  C1  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
 3IS  C5  C4  N   106.83  3.000
 3IS  N   C4  O   125.77  3.000
 3IS  C5  C4  O   127.40  3.000
 3IS  H1  N   C3  124.34  3.000
 3IS  H1  N   C4  123.25  3.000
 3IS  C3  N   C4  112.41  3.000
 3IS  H3  C5  H2  106.95  3.000
 3IS  H3  C5  C6  113.31  3.000
 3IS  H2  C5  C6  113.21  3.000
 3IS  H3  C5  C4  110.06  3.000
 3IS  H2  C5  C4  109.92  3.000
 3IS  C6  C5  C4  103.37  3.000
 3IS  C3  C6  C7  120.41  3.000
 3IS  C3  C6  C5  108.18  3.000
 3IS  C7  C6  C5  131.41  3.000
 3IS  H4  C7  C   120.89  3.000
 3IS  H4  C7  C6  121.13  3.000
 3IS  C   C7  C6  117.97  3.000
 3IS  C1  C   CL  119.30  3.000
 3IS  C1  C   C7  121.71  3.000
 3IS  CL  C   C7  118.99  3.000
 3IS  C2  C3  C6  121.73  3.000
 3IS  C6  C3  N   109.21  3.000
 3IS  C2  C3  N   129.06  3.000
 3IS  H5  C2  C1  120.35  3.000
 3IS  H5  C2  C3  121.70  3.000
 3IS  C1  C2  C3  117.95  3.000
 3IS  H6  C1  C2  119.61  3.000
 3IS  H6  C1  C   120.16  3.000
 3IS  C2  C1  C   120.23  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
 3IS  CONST_01  C1  C   C7  C6     0.00   0.0  0
 3IS  CONST_02  C1  C2  C3  C6     0.00   0.0  0
 3IS  CONST_03  C2  C1  C   C7     0.00   0.0  0
 3IS  CONST_04  C2  C3  C6  C7     0.00   0.0  0
 3IS  CONST_05  C3  C2  C1  C      0.00   0.0  0
 3IS  CONST_06  C3  C6  C7  C      0.00   0.0  0
 3IS  CONST_07  C3  N   C4  C5     0.00   0.0  0
 3IS  CONST_08  CL  C   C7  C6   180.00   0.0  0
 3IS  CONST_09  C2  C1  C   CL   180.00   0.0  0
 3IS  CONST_10  C3  N   C4  O    180.00   0.0  0
 3IS  CONST_11  H5  C2  C3  N      0.00   0.0  0
 3IS  CONST_12  H4  C7  C6  C5     0.00   0.0  0
 3IS  CONST_13  H6  C1  C   C7   180.00   0.0  0
 3IS  CONST_14  H1  N   C4  C5   180.00   0.0  0
 3IS  Var_01    H2  C5  C4  N   -121.00  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
 3IS  plan-1  O   0.020
 3IS  plan-1  C4  0.020
 3IS  plan-1  N   0.020
 3IS  plan-1  C5  0.020
 3IS  plan-1  C6  0.020
 3IS  plan-1  C7  0.020
 3IS  plan-1  C   0.020
 3IS  plan-1  CL  0.020
 3IS  plan-1  C3  0.020
 3IS  plan-1  C2  0.020
 3IS  plan-1  C1  0.020
 3IS  plan-1  H1  0.020
 3IS  plan-1  H4  0.020
 3IS  plan-1  H5  0.020
 3IS  plan-1  H6  0.020

