# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Mar 20 00:14:42 2022
#   Inital geometry file: a 37 line input string
#   Ligand name: iodobenzene
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Ic1ccccc1
#
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
 PIH  PIH  'iodobenzene              '  ligand  12  7  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_PIH
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
 PIH  C1  C  CR16  0  -0.226   1.1977   0.0345   1.4307
 PIH  C2  C  CR16  0  -0.245   1.1870   0.0276   2.8200
 PIH  C3  C  CR16  0  -0.251  -0.0148   0.0086   3.5145
 PIH  C4  C  CR16  0  -0.246  -1.2151  -0.0036   2.8175
 PIH  C5  C  CR16  0  -0.226  -1.2224   0.0031   1.4279
 PIH  C6  C  CR6   0  -0.215  -0.0117   0.0220   0.7499
 PIH  I6  I  I     0   0.047  -0.0097   0.0308  -1.3561
 PIH  H1  H  HCR6  0   0.279   2.1395   0.0497   0.8992
 PIH  H2  H  HCR6  0   0.269   2.1266   0.0375   3.3570
 PIH  H3  H  HCR6  0   0.266  -0.0158   0.0032   4.5962
 PIH  H4  H  HCR6  0   0.269  -2.1559  -0.0187   3.3519
 PIH  H5  H  HCR6  0   0.279  -2.1632  -0.0059   0.8945

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
 PIH  C1  C2  aromatic  1.389  0.020  1.389
 PIH  C1  C6  aromatic  1.388  0.020  1.388
 PIH  C1  H1  single    0.930  0.020  1.080
 PIH  C2  C3  aromatic  1.388  0.020  1.388
 PIH  C2  H2  single    0.930  0.020  1.080
 PIH  C3  C4  aromatic  1.388  0.020  1.388
 PIH  C3  H3  single    0.930  0.020  1.080
 PIH  C4  C5  aromatic  1.390  0.020  1.390
 PIH  C4  H4  single    0.930  0.020  1.080
 PIH  C5  C6  aromatic  1.388  0.020  1.388
 PIH  C5  H5  single    0.930  0.020  1.080
 PIH  C6  I6  single    2.106  0.020  2.106

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
 PIH  H1  C1  C6  121.19  3.000
 PIH  H1  C1  C2  119.87  3.000
 PIH  C6  C1  C2  118.93  3.000
 PIH  H2  C2  C3  120.23  3.000
 PIH  H2  C2  C1  119.30  3.000
 PIH  C3  C2  C1  120.46  3.000
 PIH  H3  C3  C4  120.09  3.000
 PIH  H3  C3  C2  120.07  3.000
 PIH  C4  C3  C2  119.84  3.000
 PIH  H4  C4  C5  119.29  3.000
 PIH  H4  C4  C3  120.27  3.000
 PIH  C5  C4  C3  120.44  3.000
 PIH  H5  C5  C6  121.20  3.000
 PIH  H5  C5  C4  119.85  3.000
 PIH  C6  C5  C4  118.95  3.000
 PIH  I6  C6  C5  119.31  3.000
 PIH  I6  C6  C1  119.32  3.000
 PIH  C5  C6  C1  121.37  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
 PIH  CONST_01  C4  C3  C2  C1    0.00  0.0  0
 PIH  CONST_02  C4  C5  C6  C1    0.00  0.0  0
 PIH  CONST_03  C5  C6  C1  C2    0.00  0.0  0
 PIH  CONST_04  C5  C4  C3  C2    0.00  0.0  0
 PIH  CONST_05  C6  C1  C2  C3    0.00  0.0  0
 PIH  CONST_06  C6  C5  C4  C3    0.00  0.0  0
 PIH  CONST_07  I6  C6  C1  C2  180.00  0.0  0
 PIH  CONST_08  I6  C6  C5  C4  180.00  0.0  0
 PIH  CONST_09  H3  C3  C2  C1  180.00  0.0  0
 PIH  CONST_10  H5  C5  C6  C1  180.00  0.0  0
 PIH  CONST_11  H4  C4  C3  C2  180.00  0.0  0
 PIH  CONST_12  H1  C1  C2  C3  180.00  0.0  0
 PIH  CONST_13  H2  C2  C3  C4  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
 PIH  plan-1  C1  0.020
 PIH  plan-1  C2  0.020
 PIH  plan-1  C3  0.020
 PIH  plan-1  C4  0.020
 PIH  plan-1  C5  0.020
 PIH  plan-1  C6  0.020
 PIH  plan-1  I6  0.020
 PIH  plan-1  H1  0.020
 PIH  plan-1  H2  0.020
 PIH  plan-1  H3  0.020
 PIH  plan-1  H4  0.020
 PIH  plan-1  H5  0.020

