# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 12 07:48:51 2020
#   Inital geometry file: a 57 line input string
#   Ligand name: 1-methylindole-2,3-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1C(=O)C(=O)c2ccccc12
#
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
 72V  72V  '1-methylindole-2,3-dione '  ligand  19  12  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_72V
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
 72V  O11  O  O     0  -0.410  -2.9324   0.0401  -0.0304
 72V  C8   C  CR5   0   0.452  -1.7263   0.0270  -0.0129
 72V  C9   C  CR5   0   0.258  -0.8075   1.2752  -0.0156
 72V  O12  O  O     0  -0.338  -1.2189   2.4050  -0.0368
 72V  C1   C  CR56  0  -0.077   0.5468   0.7465   0.0115
 72V  C2   C  CR16  0  -0.275   1.7820   1.3708   0.0221
 72V  C3   C  CR16  0  -0.267   2.9208   0.5765   0.0488
 72V  C4   C  CR16  0  -0.232   2.8003  -0.8105   0.0644
 72V  C5   C  CR16  0  -0.310   1.5605  -1.4492   0.0536
 72V  C6   C  CR56  0   0.432   0.4378  -0.6476   0.0271
 72V  N7   N  NR5   0  -0.604  -0.8996  -1.0493   0.0128
 72V  C10  C  CH3   0  -0.542  -1.3199  -2.4287   0.0251
 72V  H3   H  HCR6  0   0.276   1.8546   2.4506   0.0100
 72V  H4   H  HCR6  0   0.271   3.9016   1.0311   0.0582
 72V  H5   H  HCR6  0   0.279   3.6950  -1.4188   0.0865
 72V  H6   H  HCR6  0   0.289   1.4979  -2.5286   0.0662
 72V  H7   H  HCH3  0   0.263  -0.9592  -2.9319   0.9219
 72V  H8   H  HCH3  0   0.274  -2.4051  -2.4683   0.0157
 72V  H9   H  HCH3  0   0.263  -0.9429  -2.9533  -0.8526

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
 72V  C4   C3   aromatic  1.392  0.020  1.392
 72V  C4   C5   aromatic  1.395  0.020  1.395
 72V  C3   C2   aromatic  1.389  0.020  1.389
 72V  C5   C6   aromatic  1.380  0.020  1.380
 72V  C2   C1   aromatic  1.384  0.020  1.384
 72V  C6   C1   aromatic  1.398  0.020  1.398
 72V  C6   N7   single    1.396  0.020  1.396
 72V  C1   C9   single    1.454  0.020  1.454
 72V  N7   C10  single    1.442  0.020  1.442
 72V  N7   C8   single    1.357  0.020  1.357
 72V  C9   O12  double    1.202  0.020  1.202
 72V  C9   C8   single    1.550  0.020  1.550
 72V  C8   O11  double    1.206  0.020  1.206
 72V  C2   H3   single    0.930  0.020  1.080
 72V  C3   H4   single    0.930  0.020  1.080
 72V  C4   H5   single    0.930  0.020  1.080
 72V  C5   H6   single    0.930  0.020  1.080
 72V  C10  H7   single    0.970  0.020  1.090
 72V  C10  H8   single    0.970  0.020  1.090
 72V  C10  H9   single    0.970  0.020  1.090

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
 72V  N7   C8   C9   106.11  3.000
 72V  C9   C8   O11  125.72  3.000
 72V  N7   C8   O11  128.17  3.000
 72V  C1   C9   O12  131.34  3.000
 72V  O12  C9   C8   123.63  3.000
 72V  C1   C9   C8   105.02  3.000
 72V  C6   C1   C2   121.28  3.000
 72V  C6   C1   C9   106.86  3.000
 72V  C2   C1   C9   131.86  3.000
 72V  H3   C2   C3   121.06  3.000
 72V  H3   C2   C1   120.65  3.000
 72V  C3   C2   C1   118.29  3.000
 72V  H4   C3   C4   119.83  3.000
 72V  H4   C3   C2   120.24  3.000
 72V  C4   C3   C2   119.94  3.000
 72V  H5   C4   C5   118.53  3.000
 72V  H5   C4   C3   119.26  3.000
 72V  C5   C4   C3   122.21  3.000
 72V  H6   C5   C6   122.21  3.000
 72V  H6   C5   C4   120.57  3.000
 72V  C6   C5   C4   117.22  3.000
 72V  N7   C6   C5   127.76  3.000
 72V  N7   C6   C1   111.18  3.000
 72V  C5   C6   C1   121.06  3.000
 72V  C10  N7   C6   123.66  3.000
 72V  C10  N7   C8   125.52  3.000
 72V  C6   N7   C8   110.82  3.000
 72V  H9   C10  H8   108.74  3.000
 72V  H9   C10  H7   109.02  3.000
 72V  H8   C10  H7   108.73  3.000
 72V  H9   C10  N7   110.66  3.000
 72V  H8   C10  N7   109.03  3.000
 72V  H7   C10  N7   110.62  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
 72V  CONST_01  C4   C3   C2  C1      0.00   0.0  0
 72V  CONST_02  C4   C5   C6  C1      0.00   0.0  0
 72V  CONST_03  C5   C4   C3  C2      0.00   0.0  0
 72V  CONST_04  C5   C6   C1  C2      0.00   0.0  0
 72V  CONST_05  C6   C5   C4  C3      0.00   0.0  0
 72V  CONST_06  C6   C1   C2  C3      0.00   0.0  0
 72V  CONST_07  C6   N7   C8  C9      0.00   0.0  0
 72V  CONST_08  C6   N7   C8  O11   180.00   0.0  0
 72V  CONST_09  C10  N7   C8  C9    180.00   0.0  0
 72V  CONST_10  H3   C2   C1  C9      0.00   0.0  0
 72V  CONST_11  H4   C3   C2  C1    180.00   0.0  0
 72V  CONST_12  H6   C5   C6  C1    180.00   0.0  0
 72V  CONST_13  H5   C4   C3  C2    180.00   0.0  0
 72V  CONST_14  C10  N7   C8  O11     0.00   0.0  0
 72V  Var_01    H7   C10  N7  C8   -119.81  30.0  3

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
 72V  plan-1  O11  0.020
 72V  plan-1  C8   0.020
 72V  plan-1  C9   0.020
 72V  plan-1  O12  0.020
 72V  plan-1  C1   0.020
 72V  plan-1  C2   0.020
 72V  plan-1  C3   0.020
 72V  plan-1  C4   0.020
 72V  plan-1  C5   0.020
 72V  plan-1  C6   0.020
 72V  plan-1  N7   0.020
 72V  plan-1  C10  0.020
 72V  plan-1  H3   0.020
 72V  plan-1  H4   0.020
 72V  plan-1  H5   0.020
 72V  plan-1  H6   0.020

