# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 12 09:14:05 2020
#   Inital geometry file: a 89 line input string
#   Ligand name: 1-(2-phenylethyl)indole-2,3-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C1N(CCc2ccccc2)c3ccccc3C1=O
#
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
 73F  73F  1-(2-phenylethyl)indole-2,3-dione  ligand  32  19  .  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_73F
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
 73F  O10  O  O     0  -0.409   0.9747  -2.8406   0.3591
 73F  C8   C  CR5   0   0.453   1.4553  -1.7378   0.2800
 73F  C9   C  CR5   0   0.265   2.9435  -1.4121  -0.0004
 73F  O11  O  O     0  -0.337   3.7926  -2.2496  -0.1514
 73F  C1   C  CR56  0  -0.085   3.0115   0.0403  -0.0257
 73F  C2   C  CR16  0  -0.275   4.0691   0.9084  -0.2366
 73F  C3   C  CR16  0  -0.267   3.8182   2.2735  -0.2004
 73F  C4   C  CR16  0  -0.234   2.5284   2.7357   0.0463
 73F  C5   C  CR16  0  -0.303   1.4570   1.8697   0.2615
 73F  C6   C  CR56  0   0.440   1.7189   0.5151   0.2207
 73F  N7   N  NR5   0  -0.617   0.8237  -0.5417   0.4128
 73F  C12  C  CH2   0  -0.327  -0.5987  -0.3810   0.6178
 73F  C13  C  CH2   0  -0.534  -1.3595  -0.1760  -0.6944
 73F  C14  C  CR6   0   0.128  -2.8181   0.0627  -0.4240
 73F  C15  C  CR16  0  -0.306  -3.2991   1.3541  -0.2202
 73F  C16  C  CR16  0  -0.240  -4.6371   1.5758   0.0767
 73F  C17  C  CR16  0  -0.270  -5.5148   0.5039   0.1770
 73F  C18  C  CR16  0  -0.240  -5.0456  -0.7881  -0.0220
 73F  C19  C  CR16  0  -0.305  -3.7068  -1.0050  -0.3195
 73F  H3   H  HCR6  0   0.277   5.0640   0.5281  -0.4279
 73F  H4   H  HCR6  0   0.272   4.6201   2.9795  -0.3632
 73F  H5   H  HCR6  0   0.279   2.3453   3.8018   0.0728
 73F  H6   H  HCR6  0   0.280   0.4685   2.2637   0.4546
 73F  H7   H  HCH2  0   0.284  -0.9666  -1.2676   1.1331
 73F  H8   H  HCH2  0   0.277  -0.7575   0.4618   1.2924
 73F  H9   H  HCH2  0   0.262  -0.9349   0.6700  -1.2399
 73F  H10  H  HCH2  0   0.266  -1.2288  -1.0580  -1.3248
 73F  H11  H  HCR6  0   0.249  -2.6207   2.1960  -0.2996
 73F  H12  H  HCR6  0   0.255  -4.9948   2.5863   0.2268
 73F  H13  H  HCR6  0   0.256  -6.5590   0.6751   0.4045
 73F  H14  H  HCR6  0   0.256  -5.7231  -1.6289   0.0529
 73F  H15  H  HCR6  0   0.250  -3.3505  -2.0164  -0.4789

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
 73F  C4   C3   aromatic  1.392  0.020  1.392
 73F  C4   C5   aromatic  1.394  0.020  1.394
 73F  C3   C2   aromatic  1.388  0.020  1.388
 73F  C5   C6   aromatic  1.380  0.020  1.380
 73F  C2   C1   aromatic  1.384  0.020  1.384
 73F  C18  C19  aromatic  1.388  0.020  1.388
 73F  C18  C17  aromatic  1.389  0.020  1.389
 73F  C6   C1   aromatic  1.399  0.020  1.399
 73F  C6   N7   single    1.398  0.020  1.398
 73F  C19  C14  aromatic  1.393  0.020  1.393
 73F  C1   C9   single    1.454  0.020  1.454
 73F  N7   C12  single    1.446  0.020  1.446
 73F  N7   C8   single    1.359  0.020  1.359
 73F  C12  C13  single    1.531  0.020  1.531
 73F  C17  C16  aromatic  1.389  0.020  1.389
 73F  C14  C13  single    1.503  0.020  1.503
 73F  C14  C15  aromatic  1.393  0.020  1.393
 73F  C9   O11  double    1.202  0.020  1.202
 73F  C9   C8   single    1.549  0.020  1.549
 73F  C8   O10  double    1.206  0.020  1.206
 73F  C16  C15  aromatic  1.388  0.020  1.388
 73F  C2   H3   single    0.930  0.020  1.080
 73F  C3   H4   single    0.930  0.020  1.080
 73F  C4   H5   single    0.930  0.020  1.080
 73F  C5   H6   single    0.930  0.020  1.080
 73F  C12  H7   single    0.970  0.020  1.090
 73F  C12  H8   single    0.970  0.020  1.090
 73F  C13  H9   single    0.970  0.020  1.090
 73F  C13  H10  single    0.970  0.020  1.090
 73F  C15  H11  single    0.930  0.020  1.080
 73F  C16  H12  single    0.930  0.020  1.080
 73F  C17  H13  single    0.930  0.020  1.080
 73F  C18  H14  single    0.930  0.020  1.080
 73F  C19  H15  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
 73F  N7   C8   C9   106.21  3.000
 73F  C9   C8   O10  125.96  3.000
 73F  N7   C8   O10  127.83  3.000
 73F  C1   C9   O11  131.35  3.000
 73F  O11  C9   C8   123.70  3.000
 73F  C1   C9   C8   104.96  3.000
 73F  C6   C1   C2   121.33  3.000
 73F  C6   C1   C9   107.02  3.000
 73F  C2   C1   C9   131.65  3.000
 73F  H3   C2   C3   121.08  3.000
 73F  H3   C2   C1   120.59  3.000
 73F  C3   C2   C1   118.33  3.000
 73F  H4   C3   C4   119.82  3.000
 73F  H4   C3   C2   120.28  3.000
 73F  C4   C3   C2   119.90  3.000
 73F  H5   C4   C5   118.56  3.000
 73F  H5   C4   C3   119.22  3.000
 73F  C5   C4   C3   122.21  3.000
 73F  H6   C5   C6   122.43  3.000
 73F  H6   C5   C4   120.24  3.000
 73F  C6   C5   C4   117.33  3.000
 73F  N7   C6   C5   128.04  3.000
 73F  N7   C6   C1   111.05  3.000
 73F  C5   C6   C1   120.91  3.000
 73F  C12  N7   C6   124.42  3.000
 73F  C12  N7   C8   124.67  3.000
 73F  C6   N7   C8   110.74  3.000
 73F  H8   C12  H7   106.68  3.000
 73F  H8   C12  C13  110.75  3.000
 73F  H7   C12  C13  110.28  3.000
 73F  H8   C12  N7   108.46  3.000
 73F  H7   C12  N7   107.98  3.000
 73F  C13  C12  N7   112.47  3.000
 73F  H10  C13  H9   106.91  3.000
 73F  H10  C13  C14  110.39  3.000
 73F  H9   C13  C14  110.13  3.000
 73F  H10  C13  C12  109.10  3.000
 73F  H9   C13  C12  109.79  3.000
 73F  C14  C13  C12  110.46  3.000
 73F  C19  C14  C15  118.64  3.000
 73F  C15  C14  C13  120.58  3.000
 73F  C19  C14  C13  120.73  3.000
 73F  H11  C15  C16  119.65  3.000
 73F  H11  C15  C14  119.55  3.000
 73F  C16  C15  C14  120.80  3.000
 73F  H12  C16  C17  120.11  3.000
 73F  H12  C16  C15  119.81  3.000
 73F  C17  C16  C15  120.08  3.000
 73F  H13  C17  C18  120.21  3.000
 73F  H13  C17  C16  120.18  3.000
 73F  C18  C17  C16  119.61  3.000
 73F  H14  C18  C19  119.81  3.000
 73F  H14  C18  C17  120.08  3.000
 73F  C19  C18  C17  120.11  3.000
 73F  H15  C19  C18  119.62  3.000
 73F  H15  C19  C14  119.62  3.000
 73F  C18  C19  C14  120.76  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
 73F  CONST_01  C4   C3   C2   C1      0.00   0.0  0
 73F  CONST_02  C4   C5   C6   C1      0.00   0.0  0
 73F  CONST_03  C5   C4   C3   C2      0.00   0.0  0
 73F  CONST_04  C5   C6   C1   C2      0.00   0.0  0
 73F  CONST_05  C6   C5   C4   C3      0.00   0.0  0
 73F  CONST_06  C6   C1   C2   C3      0.00   0.0  0
 73F  CONST_07  C17  C18  C19  C14     0.00   0.0  0
 73F  CONST_08  C17  C16  C15  C14     0.00   0.0  0
 73F  CONST_09  C18  C19  C14  C15     0.00   0.0  0
 73F  CONST_10  C18  C17  C16  C15     0.00   0.0  0
 73F  CONST_11  C19  C18  C17  C16     0.00   0.0  0
 73F  CONST_12  C19  C14  C15  C16     0.00   0.0  0
 73F  CONST_13  C6   N7   C8   C9      0.00   0.0  0
 73F  CONST_14  C18  C19  C14  C13   180.00   0.0  0
 73F  CONST_15  C16  C15  C14  C13   180.00   0.0  0
 73F  CONST_16  C6   N7   C8   O10   180.00   0.0  0
 73F  CONST_17  C12  N7   C8   C9    180.00   0.0  0
 73F  CONST_18  H3   C2   C1   C9      0.00   0.0  0
 73F  CONST_19  H4   C3   C2   C1    180.00   0.0  0
 73F  CONST_20  H6   C5   C6   C1    180.00   0.0  0
 73F  CONST_21  H5   C4   C3   C2    180.00   0.0  0
 73F  CONST_22  H14  C18  C19  C14   180.00   0.0  0
 73F  CONST_23  H12  C16  C15  C14   180.00   0.0  0
 73F  CONST_24  H15  C19  C14  C15   180.00   0.0  0
 73F  CONST_25  H13  C17  C16  C15   180.00   0.0  0
 73F  CONST_26  H11  C15  C16  C17   180.00   0.0  0
 73F  CONST_27  C12  N7   C8   O10     0.00   0.0  0
 73F  Var_01    C13  C12  N7   C8    -93.60  30.0  3
 73F  Var_02    C14  C13  C12  N7   -176.82  30.0  3
 73F  Var_03    C19  C14  C13  C12   -87.98  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
 73F  plan-1  C13  0.020
 73F  plan-1  C14  0.020
 73F  plan-1  C15  0.020
 73F  plan-1  C16  0.020
 73F  plan-1  C17  0.020
 73F  plan-1  C18  0.020
 73F  plan-1  C19  0.020
 73F  plan-1  H11  0.020
 73F  plan-1  H12  0.020
 73F  plan-1  H13  0.020
 73F  plan-1  H14  0.020
 73F  plan-1  H15  0.020
 73F  plan-2  O10  0.020
 73F  plan-2  C8   0.020
 73F  plan-2  C9   0.020
 73F  plan-2  O11  0.020
 73F  plan-2  C1   0.020
 73F  plan-2  C2   0.020
 73F  plan-2  C3   0.020
 73F  plan-2  C4   0.020
 73F  plan-2  C5   0.020
 73F  plan-2  C6   0.020
 73F  plan-2  N7   0.020
 73F  plan-2  C12  0.020
 73F  plan-2  H3   0.020
 73F  plan-2  H4   0.020
 73F  plan-2  H5   0.020
 73F  plan-2  H6   0.020

