# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 21 00:02:46 2020
#   Inital geometry file: a 46 line input string
#   Ligand name: 5-fluoro-1H-indole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1ccc2[nH]ccc2c1
#
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
 14O  14O  '5-fluoro-1H-indole       '  ligand  16  10  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_14O
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
 14O  C1   C  CR16  0  -0.283   0.1702   1.6325   0.0029
 14O  C2   C  CR16  0  -0.438   1.4819   1.1999  -0.0091
 14O  C3   C  CR6   0   0.512   1.7592  -0.1700  -0.0124
 14O  C4   C  CR16  0  -0.506   0.7890  -1.1403  -0.0053
 14O  C5   C  CR56  0   0.069  -0.5468  -0.7161   0.0074
 14O  C6   C  CR56  0   0.338  -0.8345   0.6680   0.0111
 14O  C8   C  CR15  0  -0.022  -2.7687  -0.4337   0.0290
 14O  C9   C  CR15  0  -0.419  -1.8004  -1.3981   0.0191
 14O  F10  F  F     0  -0.330   3.0555  -0.5478  -0.0235
 14O  N7   N  NR15  0  -0.676  -2.1938   0.8018   0.0243
 14O  H1   H  HCR6  0   0.271  -0.0606   2.6898   0.0066
 14O  H2   H  HCR6  0   0.272   2.2953   1.9130  -0.0145
 14O  H4   H  HCR6  0   0.266   1.0514  -2.1908  -0.0090
 14O  H8   H  HCR5  0   0.284  -3.8417  -0.5374   0.0410
 14O  H9   H  HCR5  0   0.250  -1.9637  -2.4637   0.0191
 14O  HN7  H  HNR5  0   0.412  -2.6974   1.6728   0.0300

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
 14O  C2   C1   aromatic  1.381  0.020  1.381
 14O  C1   C6   aromatic  1.393  0.020  1.393
 14O  C1   H1   single    0.930  0.020  1.080
 14O  C3   C2   aromatic  1.398  0.020  1.398
 14O  C2   H2   single    0.930  0.020  1.080
 14O  F10  C3   single    1.350  0.020  1.350
 14O  C3   C4   aromatic  1.372  0.020  1.372
 14O  C4   C5   aromatic  1.402  0.020  1.402
 14O  C4   H4   single    0.930  0.020  1.080
 14O  C5   C9   aromatic  1.427  0.020  1.427
 14O  C5   C6   aromatic  1.414  0.020  1.414
 14O  C6   N7   aromatic  1.366  0.020  1.366
 14O  C9   C8   aromatic  1.367  0.020  1.367
 14O  C8   N7   aromatic  1.363  0.020  1.363
 14O  C8   H8   single    0.930  0.020  1.080
 14O  C9   H9   single    0.930  0.020  1.080
 14O  N7   HN7  single    0.860  0.020  1.020

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
 14O  H1   C1  C6  121.52  3.000
 14O  H1   C1  C2  120.56  3.000
 14O  C6   C1  C2  117.92  3.000
 14O  H2   C2  C3  119.79  3.000
 14O  H2   C2  C1  120.51  3.000
 14O  C3   C2  C1  119.69  3.000
 14O  F10  C3  C4  118.75  3.000
 14O  C4   C3  C2  123.56  3.000
 14O  F10  C3  C2  117.69  3.000
 14O  H4   C4  C5  121.64  3.000
 14O  H4   C4  C3  120.98  3.000
 14O  C5   C4  C3  117.38  3.000
 14O  C9   C5  C6  106.81  3.000
 14O  C6   C5  C4  119.36  3.000
 14O  C9   C5  C4  133.84  3.000
 14O  N7   C6  C5  107.36  3.000
 14O  N7   C6  C1  130.55  3.000
 14O  C5   C6  C1  122.09  3.000
 14O  H8   C8  N7  120.48  3.000
 14O  H8   C8  C9  129.60  3.000
 14O  N7   C8  C9  109.93  3.000
 14O  H9   C9  C8  126.17  3.000
 14O  H9   C9  C5  127.26  3.000
 14O  C8   C9  C5  106.57  3.000
 14O  HN7  N7  C8  125.01  3.000
 14O  HN7  N7  C6  125.65  3.000
 14O  C8   N7  C6  109.33  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
 14O  CONST_01  C4   C3  C2  C1    0.00  0.0  0
 14O  CONST_02  C4   C5  C6  C1    0.00  0.0  0
 14O  CONST_03  C9   C5  C6  C1  180.00  0.0  0
 14O  CONST_04  C8   N7  C6  C1  180.00  0.0  0
 14O  CONST_05  C5   C6  C1  C2    0.00  0.0  0
 14O  CONST_06  N7   C6  C1  C2  180.00  0.0  0
 14O  CONST_07  C5   C4  C3  C2    0.00  0.0  0
 14O  CONST_08  C6   C1  C2  C3    0.00  0.0  0
 14O  CONST_09  C9   C5  C4  C3  180.00  0.0  0
 14O  CONST_10  C6   C5  C4  C3    0.00  0.0  0
 14O  CONST_11  C8   C9  C5  C4  180.00  0.0  0
 14O  CONST_12  N7   C6  C5  C4  180.00  0.0  0
 14O  CONST_13  N7   C8  C9  C5    0.00  0.0  0
 14O  CONST_14  C8   N7  C6  C5    0.00  0.0  0
 14O  CONST_15  C8   C9  C5  C6    0.00  0.0  0
 14O  CONST_16  C9   C8  N7  C6    0.00  0.0  0
 14O  CONST_17  N7   C6  C5  C9    0.00  0.0  0
 14O  CONST_18  F10  C3  C2  C1  180.00  0.0  0
 14O  CONST_19  F10  C3  C4  C5  180.00  0.0  0
 14O  CONST_20  HN7  N7  C6  C1    0.00  0.0  0
 14O  CONST_21  H4   C4  C3  C2  180.00  0.0  0
 14O  CONST_22  H1   C1  C2  C3  180.00  0.0  0
 14O  CONST_23  H2   C2  C3  C4  180.00  0.0  0
 14O  CONST_24  H9   C9  C5  C4    0.00  0.0  0
 14O  CONST_25  H8   C8  C9  C5  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
 14O  plan-1  C1   0.020
 14O  plan-1  C2   0.020
 14O  plan-1  C3   0.020
 14O  plan-1  C4   0.020
 14O  plan-1  C5   0.020
 14O  plan-1  C6   0.020
 14O  plan-1  C8   0.020
 14O  plan-1  C9   0.020
 14O  plan-1  F10  0.020
 14O  plan-1  N7   0.020
 14O  plan-1  H1   0.020
 14O  plan-1  H2   0.020
 14O  plan-1  H4   0.020
 14O  plan-1  H8   0.020
 14O  plan-1  H9   0.020
 14O  plan-1  HN7  0.020

