# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 06:47:06 2020
#   Inital geometry file: a 46 line input string
#   Ligand name: 6-bromo-1H-indole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Brc1ccc2cc[nH]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
 FK1  FK1  '6-bromo-1H-indole        '  ligand  16  10  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_FK1
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
 FK1  C   C   CR6   0  -0.137  -0.5355   0.1785  -0.0341
 FK1  N   N   NR15  0  -0.679   2.7908  -1.3820  -0.0328
 FK1  BR  BR  BR    0  -0.065  -2.3954  -0.1778  -0.0472
 FK1  C1  C   CR16  0  -0.249  -0.1106   1.5159  -0.0182
 FK1  C2  C   CR16  0  -0.337   1.2380   1.8105  -0.0081
 FK1  C3  C   CR56  0   0.063   2.1709   0.7684  -0.0135
 FK1  C4  C   CR15  0  -0.413   3.5977   0.7019  -0.0059
 FK1  C5  C   CR15  0  -0.024   3.9261  -0.6227  -0.0179
 FK1  C6  C   CR56  0   0.354   1.7012  -0.5650  -0.0301
 FK1  C7  C   CR16  0  -0.275   0.3443  -0.8837  -0.0407
 FK1  HN  H   HNR5  0   0.414   2.7702  -2.3880  -0.0404
 FK1  H1  H   HCR6  0   0.270  -0.8360   2.3179  -0.0133
 FK1  H2  H   HCR6  0   0.257   1.5616   2.8437   0.0042
 FK1  H4  H   HCR5  0   0.253   4.2891   1.5287   0.0054
 FK1  H5  H   HCR5  0   0.285   4.8962  -1.0930  -0.0185
 FK1  H7  H   HCR6  0   0.282   0.0076  -1.9122  -0.0531

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
 FK1  C   BR  single    1.894  0.020  1.894
 FK1  C   C1  aromatic  1.403  0.020  1.403
 FK1  C   C7  aromatic  1.379  0.020  1.379
 FK1  N   C5  aromatic  1.366  0.020  1.366
 FK1  N   C6  aromatic  1.362  0.020  1.362
 FK1  C1  C2  aromatic  1.380  0.020  1.380
 FK1  C2  C3  aromatic  1.399  0.020  1.399
 FK1  C3  C4  aromatic  1.428  0.020  1.428
 FK1  C3  C6  aromatic  1.414  0.020  1.414
 FK1  C4  C5  aromatic  1.365  0.020  1.365
 FK1  C6  C7  aromatic  1.394  0.020  1.394
 FK1  N   HN  single    0.860  0.020  1.020
 FK1  C1  H1  single    0.930  0.020  1.080
 FK1  C2  H2  single    0.930  0.020  1.080
 FK1  C4  H4  single    0.930  0.020  1.080
 FK1  C5  H5  single    0.930  0.020  1.080
 FK1  C7  H7  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
 FK1  C7  C   C1  122.74  3.000
 FK1  C7  C   BR  118.79  3.000
 FK1  C1  C   BR  118.48  3.000
 FK1  HN  N   C6  125.68  3.000
 FK1  HN  N   C5  124.95  3.000
 FK1  C6  N   C5  109.36  3.000
 FK1  H1  C1  C2  119.80  3.000
 FK1  H1  C1  C   120.25  3.000
 FK1  C2  C1  C   119.95  3.000
 FK1  H2  C2  C3  120.78  3.000
 FK1  H2  C2  C1  119.71  3.000
 FK1  C3  C2  C1  119.51  3.000
 FK1  C6  C3  C4  106.74  3.000
 FK1  C6  C3  C2  118.76  3.000
 FK1  C4  C3  C2  134.50  3.000
 FK1  H4  C4  C5  126.17  3.000
 FK1  H4  C4  C3  127.24  3.000
 FK1  C5  C4  C3  106.58  3.000
 FK1  H5  C5  C4  129.78  3.000
 FK1  H5  C5  N   120.36  3.000
 FK1  C4  C5  N   109.85  3.000
 FK1  C7  C6  C3  122.62  3.000
 FK1  C7  C6  N   129.92  3.000
 FK1  C3  C6  N   107.46  3.000
 FK1  H7  C7  C6  121.35  3.000
 FK1  H7  C7  C   122.24  3.000
 FK1  C6  C7  C   116.41  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
 FK1  CONST_01  C3  C2  C1  C     0.00  0.0  0
 FK1  CONST_02  N   C6  C7  C   180.00  0.0  0
 FK1  CONST_03  C3  C6  C7  C     0.00  0.0  0
 FK1  CONST_04  C3  C4  C5  N     0.00  0.0  0
 FK1  CONST_05  C2  C3  C6  N   180.00  0.0  0
 FK1  CONST_06  C4  C3  C6  N     0.00  0.0  0
 FK1  CONST_07  C6  C7  C   C1    0.00  0.0  0
 FK1  CONST_08  C4  C3  C2  C1  180.00  0.0  0
 FK1  CONST_09  C6  C3  C2  C1    0.00  0.0  0
 FK1  CONST_10  C7  C   C1  C2    0.00  0.0  0
 FK1  CONST_11  C5  C4  C3  C2  180.00  0.0  0
 FK1  CONST_12  C7  C6  C3  C2    0.00  0.0  0
 FK1  CONST_13  C5  N   C6  C3    0.00  0.0  0
 FK1  CONST_14  C7  C6  C3  C4  180.00  0.0  0
 FK1  CONST_15  C6  N   C5  C4    0.00  0.0  0
 FK1  CONST_16  C7  C6  N   C5  180.00  0.0  0
 FK1  CONST_17  C6  C3  C4  C5    0.00  0.0  0
 FK1  CONST_18  C2  C1  C   BR  180.00  0.0  0
 FK1  CONST_19  C6  C7  C   BR  180.00  0.0  0
 FK1  CONST_20  H2  C2  C1  C   180.00  0.0  0
 FK1  CONST_21  H4  C4  C5  N   180.00  0.0  0
 FK1  CONST_22  H7  C7  C6  N     0.00  0.0  0
 FK1  CONST_23  H1  C1  C2  C3  180.00  0.0  0
 FK1  CONST_24  H5  C5  C4  C3  180.00  0.0  0
 FK1  CONST_25  HN  N   C6  C3  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
 FK1  plan-1  C   0.020
 FK1  plan-1  N   0.020
 FK1  plan-1  BR  0.020
 FK1  plan-1  C1  0.020
 FK1  plan-1  C2  0.020
 FK1  plan-1  C3  0.020
 FK1  plan-1  C4  0.020
 FK1  plan-1  C5  0.020
 FK1  plan-1  C6  0.020
 FK1  plan-1  C7  0.020
 FK1  plan-1  HN  0.020
 FK1  plan-1  H1  0.020
 FK1  plan-1  H2  0.020
 FK1  plan-1  H4  0.020
 FK1  plan-1  H5  0.020
 FK1  plan-1  H7  0.020

