# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 12 08:20:22 2020
#   Inital geometry file: a 63 line input string
#   Ligand name: 1-ethylindole-2,3-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCN1C(=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
 73D  73D  '1-ethylindole-2,3-dione  '  ligand  22  13  .  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_73D
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
 73D  O11  O  O     0  -0.412  -2.5713   1.2532  -0.2681
 73D  C8   C  CR5   0   0.452  -1.4388   0.8406  -0.2152
 73D  C9   C  CR5   0   0.263  -0.1700   1.7004   0.0071
 73D  O12  O  O     0  -0.339  -0.1880   2.8956   0.1395
 73D  C1   C  CR56  0  -0.084   0.9304   0.7503   0.0134
 73D  C2   C  CR16  0  -0.275   2.2947   0.9242   0.1704
 73D  C3   C  CR16  0  -0.268   3.1111  -0.1979   0.1246
 73D  C4   C  CR16  0  -0.233   2.5496  -1.4563  -0.0741
 73D  C5   C  CR16  0  -0.307   1.1766  -1.6420  -0.2327
 73D  C6   C  CR56  0   0.436   0.3761  -0.5183  -0.1876
 73D  N7   N  NR5   0  -0.608  -1.0121  -0.4429  -0.3334
 73D  C10  C  CH2   0  -0.333  -1.8840  -1.5907  -0.4923
 73D  C11  C  CH3   0  -0.663  -2.2142  -2.2608   0.8312
 73D  H3   H  HCR6  0   0.276   2.7095   1.9119   0.3249
 73D  H4   H  HCR6  0   0.271   4.1811  -0.0986   0.2409
 73D  H5   H  HCR6  0   0.279   3.1970  -2.3226  -0.1072
 73D  H6   H  HCR6  0   0.285   0.7739  -2.6335  -0.3884
 73D  H7   H  HCH2  0   0.273  -2.7914  -1.2474  -0.9868
 73D  H8   H  HCH2  0   0.267  -1.4007  -2.2916  -1.1737
 73D  H9   H  HCH3  0   0.235  -1.3178  -2.6205   1.3366
 73D  H10  H  HCH3  0   0.239  -2.7319  -1.5742   1.5006
 73D  H11  H  HCH3  0   0.245  -2.8641  -3.1175   0.6564

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
 73D  C4   C3   aromatic  1.392  0.020  1.392
 73D  C4   C5   aromatic  1.395  0.020  1.395
 73D  C3   C2   aromatic  1.388  0.020  1.388
 73D  C5   C6   aromatic  1.380  0.020  1.380
 73D  C2   C1   aromatic  1.384  0.020  1.384
 73D  C6   C1   aromatic  1.399  0.020  1.399
 73D  C6   N7   single    1.398  0.020  1.398
 73D  C1   C9   single    1.454  0.020  1.454
 73D  N7   C10  single    1.450  0.020  1.450
 73D  N7   C8   single    1.358  0.020  1.358
 73D  C10  C11  single    1.520  0.020  1.520
 73D  C9   O12  double    1.203  0.020  1.203
 73D  C9   C8   single    1.549  0.020  1.549
 73D  C8   O11  double    1.206  0.020  1.206
 73D  C2   H3   single    0.930  0.020  1.080
 73D  C3   H4   single    0.930  0.020  1.080
 73D  C4   H5   single    0.930  0.020  1.080
 73D  C5   H6   single    0.930  0.020  1.080
 73D  C10  H7   single    0.970  0.020  1.090
 73D  C10  H8   single    0.970  0.020  1.090
 73D  C11  H9   single    0.970  0.020  1.090
 73D  C11  H10  single    0.970  0.020  1.090
 73D  C11  H11  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
 73D  N7   C8   C9   106.25  3.000
 73D  C9   C8   O11  125.83  3.000
 73D  N7   C8   O11  127.92  3.000
 73D  C1   C9   O12  131.32  3.000
 73D  O12  C9   C8   123.73  3.000
 73D  C1   C9   C8   104.95  3.000
 73D  C6   C1   C2   121.38  3.000
 73D  C6   C1   C9   106.98  3.000
 73D  C2   C1   C9   131.64  3.000
 73D  H3   C2   C3   121.12  3.000
 73D  H3   C2   C1   120.57  3.000
 73D  C3   C2   C1   118.31  3.000
 73D  H4   C3   C4   119.85  3.000
 73D  H4   C3   C2   120.28  3.000
 73D  C4   C3   C2   119.87  3.000
 73D  H5   C4   C5   118.62  3.000
 73D  H5   C4   C3   119.13  3.000
 73D  C5   C4   C3   122.26  3.000
 73D  H6   C5   C6   122.35  3.000
 73D  H6   C5   C4   120.34  3.000
 73D  C6   C5   C4   117.31  3.000
 73D  N7   C6   C5   128.06  3.000
 73D  N7   C6   C1   111.07  3.000
 73D  C5   C6   C1   120.87  3.000
 73D  C10  N7   C6   124.46  3.000
 73D  C10  N7   C8   124.67  3.000
 73D  C6   N7   C8   110.74  3.000
 73D  H8   C10  H7   106.75  3.000
 73D  H8   C10  C11  110.92  3.000
 73D  H7   C10  C11  110.70  3.000
 73D  H8   C10  N7   108.10  3.000
 73D  H7   C10  N7   107.53  3.000
 73D  C11  C10  N7   112.59  3.000
 73D  H11  C11  H10  108.09  3.000
 73D  H11  C11  H9   107.79  3.000
 73D  H10  C11  H9   108.29  3.000
 73D  H11  C11  C10  109.67  3.000
 73D  H10  C11  C10  111.12  3.000
 73D  H9   C11  C10  111.75  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
 73D  CONST_01  C4   C3   C2   C1     0.00   0.0  0
 73D  CONST_02  C4   C5   C6   C1     0.00   0.0  0
 73D  CONST_03  C5   C4   C3   C2     0.00   0.0  0
 73D  CONST_04  C5   C6   C1   C2     0.00   0.0  0
 73D  CONST_05  C6   C5   C4   C3     0.00   0.0  0
 73D  CONST_06  C6   C1   C2   C3     0.00   0.0  0
 73D  CONST_07  C6   N7   C8   C9     0.00   0.0  0
 73D  CONST_08  C6   N7   C8   O11  180.00   0.0  0
 73D  CONST_09  C10  N7   C8   C9   180.00   0.0  0
 73D  CONST_10  H3   C2   C1   C9     0.00   0.0  0
 73D  CONST_11  H4   C3   C2   C1   180.00   0.0  0
 73D  CONST_12  H6   C5   C6   C1   180.00   0.0  0
 73D  CONST_13  H5   C4   C3   C2   180.00   0.0  0
 73D  CONST_14  C10  N7   C8   O11    0.00   0.0  0
 73D  Var_01    C11  C10  N7   C8   -94.09  30.0  3
 73D  Var_02    H9   C11  C10  N7   -60.18  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
 73D  plan-1  O11  0.020
 73D  plan-1  C8   0.020
 73D  plan-1  C9   0.020
 73D  plan-1  O12  0.020
 73D  plan-1  C1   0.020
 73D  plan-1  C2   0.020
 73D  plan-1  C3   0.020
 73D  plan-1  C4   0.020
 73D  plan-1  C5   0.020
 73D  plan-1  C6   0.020
 73D  plan-1  N7   0.020
 73D  plan-1  C10  0.020
 73D  plan-1  H3   0.020
 73D  plan-1  H4   0.020
 73D  plan-1  H5   0.020
 73D  plan-1  H6   0.020

