# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 25 08:43:11 2022
#   Inital geometry file: a 37 line input string
#   Ligand name: 1-fluoranyl-3-iodanyl-benzene
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1cccc(I)c1
#
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
 Y7V  Y7V  1-fluoranyl-3-iodanyl-benzene  ligand  12  8  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_Y7V
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
 Y7V  C02  C  CR6   0   0.536  -37.1655  26.4609  -10.4170
 Y7V  C03  C  CR16  0  -0.406  -37.9880  27.4137  -10.9851
 Y7V  C04  C  CR16  0  -0.228  -38.5458  27.1417  -12.2254
 Y7V  C05  C  CR16  0  -0.239  -38.2867  25.9455  -12.8823
 Y7V  C06  C  CR6   0  -0.202  -37.4537  25.0166  -12.2748
 Y7V  C08  C  CR16  0  -0.375  -36.8785  25.2575  -11.0355
 Y7V  F01  F  F     0  -0.308  -36.6179  26.7055   -9.2197
 Y7V  I07  I  I     0   0.071  -37.0425  23.2007  -13.2482
 Y7V  H1   H  HCR6  0   0.288  -38.1891  28.3450  -10.4726
 Y7V  H2   H  HCR6  0   0.280  -39.1931  27.8729  -12.6907
 Y7V  H3   H  HCR6  0   0.283  -38.7302  25.7518  -13.8487
 Y7V  H4   H  HCR6  0   0.300  -36.2257  24.5425  -10.5528

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
 Y7V  I07  C06  single    2.101  0.020  2.101
 Y7V  C05  C06  aromatic  1.388  0.020  1.388
 Y7V  C05  C04  aromatic  1.389  0.020  1.389
 Y7V  C06  C08  aromatic  1.387  0.020  1.387
 Y7V  C04  C03  aromatic  1.387  0.020  1.387
 Y7V  C08  C02  aromatic  1.383  0.020  1.383
 Y7V  C03  C02  aromatic  1.381  0.020  1.381
 Y7V  C02  F01  single    1.339  0.020  1.339
 Y7V  C03  H1   single    0.930  0.020  1.080
 Y7V  C04  H2   single    0.930  0.020  1.080
 Y7V  C05  H3   single    0.930  0.020  1.080
 Y7V  C08  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
 Y7V  F01  C02  C08  118.29  3.000
 Y7V  F01  C02  C03  119.03  3.000
 Y7V  C08  C02  C03  122.68  3.000
 Y7V  H1   C03  C04  121.18  3.000
 Y7V  H1   C03  C02  120.65  3.000
 Y7V  C04  C03  C02  118.17  3.000
 Y7V  H2   C04  C05  119.36  3.000
 Y7V  H2   C04  C03  119.52  3.000
 Y7V  C05  C04  C03  121.12  3.000
 Y7V  H3   C05  C06  121.18  3.000
 Y7V  H3   C05  C04  120.04  3.000
 Y7V  C06  C05  C04  118.78  3.000
 Y7V  I07  C06  C08  118.87  3.000
 Y7V  C08  C06  C05  121.58  3.000
 Y7V  I07  C06  C05  119.55  3.000
 Y7V  H4   C08  C06  122.28  3.000
 Y7V  H4   C08  C02  120.05  3.000
 Y7V  C06  C08  C02  117.68  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
 Y7V  CONST_01  C05  C06  C08  C02    0.00  0.0  0
 Y7V  CONST_02  C05  C04  C03  C02    0.00  0.0  0
 Y7V  CONST_03  C06  C05  C04  C03    0.00  0.0  0
 Y7V  CONST_04  C06  C08  C02  C03    0.00  0.0  0
 Y7V  CONST_05  C08  C06  C05  C04    0.00  0.0  0
 Y7V  CONST_06  C08  C02  C03  C04    0.00  0.0  0
 Y7V  CONST_07  I07  C06  C08  C02  180.00  0.0  0
 Y7V  CONST_08  I07  C06  C05  C04  180.00  0.0  0
 Y7V  CONST_09  F01  C02  C03  C04  180.00  0.0  0
 Y7V  CONST_10  F01  C02  C08  C06  180.00  0.0  0
 Y7V  CONST_11  H2   C04  C03  C02  180.00  0.0  0
 Y7V  CONST_12  H3   C05  C04  C03  180.00  0.0  0
 Y7V  CONST_13  H4   C08  C02  C03  180.00  0.0  0
 Y7V  CONST_14  H1   C03  C04  C05  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
 Y7V  plan-1  C02  0.020
 Y7V  plan-1  C03  0.020
 Y7V  plan-1  C04  0.020
 Y7V  plan-1  C05  0.020
 Y7V  plan-1  C06  0.020
 Y7V  plan-1  C08  0.020
 Y7V  plan-1  F01  0.020
 Y7V  plan-1  I07  0.020
 Y7V  plan-1  H1   0.020
 Y7V  plan-1  H2   0.020
 Y7V  plan-1  H3   0.020
 Y7V  plan-1  H4   0.020

