# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 12 07:22:45 2020
#   Inital geometry file: a 51 line input string
#   Ligand name: 5-fluoranyl-1~{H}-indole-2,3-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1ccc2NC(=O)C(=O)c2c1
#
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
 72R  72R  5-fluoranyl-1~{H}-indole-2,3-dione  ligand  16  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_72R
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
 72R  O11  O  O     0  -0.399  -3.5094   0.2427   0.0226
 72R  C8   C  CR5   0   0.462  -2.3053   0.2707   0.0182
 72R  N7   N  NR15  0  -0.763  -1.4803   1.3457   0.0006
 72R  C6   C  CR56  0   0.410  -0.1384   0.9675  -0.0020
 72R  C5   C  CR16  0  -0.276   0.9799   1.7768  -0.0191
 72R  C4   C  CR16  0  -0.392   2.2253   1.1570  -0.0182
 72R  C3   C  CR6   0   0.529   2.3282  -0.2261  -0.0004
 72R  F10  F  F     0  -0.312   3.5509  -0.7779  -0.0004
 72R  C2   C  CR16  0  -0.432   1.2192  -1.0476   0.0172
 72R  C1   C  CR56  0  -0.064  -0.0169  -0.4226   0.0161
 72R  C9   C  CR5   0   0.245  -1.3686  -0.9694   0.0311
 72R  O12  O  O     0  -0.330  -1.7606  -2.1044   0.0496
 72R  H1   H  HNR5  0   0.428  -1.7960   2.3045  -0.0123
 72R  H2   H  HCR6  0   0.295   0.9047   2.8551  -0.0333
 72R  H3   H  HCR6  0   0.301   3.1241   1.7596  -0.0310
 72R  H4   H  HCR6  0   0.298   1.3120  -2.1260   0.0309

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
 72R  F10  C3   single    1.341  0.020  1.341
 72R  C4   C3   aromatic  1.387  0.020  1.387
 72R  C4   C5   aromatic  1.391  0.020  1.391
 72R  C3   C2   aromatic  1.380  0.020  1.380
 72R  C5   C6   aromatic  1.381  0.020  1.381
 72R  C2   C1   aromatic  1.385  0.020  1.385
 72R  C6   C1   aromatic  1.395  0.020  1.395
 72R  C6   N7   single    1.394  0.020  1.394
 72R  C1   C9   single    1.458  0.020  1.458
 72R  N7   C8   single    1.355  0.020  1.355
 72R  O12  C9   double    1.201  0.020  1.201
 72R  C9   C8   single    1.554  0.020  1.554
 72R  C8   O11  double    1.205  0.020  1.205
 72R  N7   H1   single    0.860  0.020  1.020
 72R  C5   H2   single    0.930  0.020  1.080
 72R  C4   H3   single    0.930  0.020  1.080
 72R  C2   H4   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
 72R  C9   C8  N7   105.44  3.000
 72R  C9   C8  O11  125.73  3.000
 72R  N7   C8  O11  128.83  3.000
 72R  H1   N7  C6   123.96  3.000
 72R  H1   N7  C8   124.28  3.000
 72R  C6   N7  C8   111.76  3.000
 72R  C1   C6  C5   120.91  3.000
 72R  C1   C6  N7   110.73  3.000
 72R  C5   C6  N7   128.37  3.000
 72R  H2   C5  C4   120.45  3.000
 72R  H2   C5  C6   121.91  3.000
 72R  C4   C5  C6   117.64  3.000
 72R  H3   C4  C3   119.59  3.000
 72R  H3   C4  C5   119.70  3.000
 72R  C3   C4  C5   120.71  3.000
 72R  C2   C3  F10  119.18  3.000
 72R  C2   C3  C4   122.28  3.000
 72R  F10  C3  C4   118.54  3.000
 72R  H4   C2  C1   121.74  3.000
 72R  H4   C2  C3   121.62  3.000
 72R  C1   C2  C3   116.64  3.000
 72R  C9   C1  C2   131.15  3.000
 72R  C9   C1  C6   107.04  3.000
 72R  C2   C1  C6   121.81  3.000
 72R  O12  C9  C1   131.08  3.000
 72R  O12  C9  C8   123.88  3.000
 72R  C1   C9  C8   105.03  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
 72R  CONST_01  C3   C4  C5  C6     0.00  0.0  0
 72R  CONST_02  C3   C2  C1  C6     0.00  0.0  0
 72R  CONST_03  C2   C3  C4  C5     0.00  0.0  0
 72R  CONST_04  C2   C1  C6  C5     0.00  0.0  0
 72R  CONST_05  C1   C2  C3  C4     0.00  0.0  0
 72R  CONST_06  C1   C6  C5  C4     0.00  0.0  0
 72R  CONST_07  C9   C8  N7  C6     0.00  0.0  0
 72R  CONST_08  F10  C3  C4  C5   180.00  0.0  0
 72R  CONST_09  C1   C2  C3  F10  180.00  0.0  0
 72R  CONST_10  C6   N7  C8  O11  180.00  0.0  0
 72R  CONST_11  H2   C5  C6  N7     0.00  0.0  0
 72R  CONST_12  H3   C4  C5  C6   180.00  0.0  0
 72R  CONST_13  H4   C2  C1  C6   180.00  0.0  0
 72R  CONST_14  H1   N7  C8  C9   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
 72R  plan-1  O11  0.020
 72R  plan-1  C8   0.020
 72R  plan-1  N7   0.020
 72R  plan-1  C6   0.020
 72R  plan-1  C5   0.020
 72R  plan-1  C4   0.020
 72R  plan-1  C3   0.020
 72R  plan-1  F10  0.020
 72R  plan-1  C2   0.020
 72R  plan-1  C1   0.020
 72R  plan-1  C9   0.020
 72R  plan-1  O12  0.020
 72R  plan-1  H1   0.020
 72R  plan-1  H2   0.020
 72R  plan-1  H3   0.020
 72R  plan-1  H4   0.020

