# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 08:50:25 2020
#   Inital geometry file: a 39 line input string
#   Ligand name: 4-iodophenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc(I)cc1
#
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
 IOL  IOL  '4-iodophenol             '  ligand  13  8  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_IOL
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
 IOL  C2   C  CR16  0  -0.211   1.1808   0.0604   1.1600
 IOL  C3   C  CR16  0  -0.374   1.1043   0.1472   2.5425
 IOL  C4   C  CR6   0   0.361  -0.1341   0.1530   3.1795
 IOL  O4   O  OH1   0  -0.626  -0.2648   0.2358   4.5150
 IOL  C5   C  CR16  0  -0.328  -1.2973   0.0709   2.4164
 IOL  C6   C  CR16  0  -0.212  -1.2223  -0.0162   1.0359
 IOL  C1   C  CR6   0  -0.245   0.0175  -0.0205   0.4102
 IOL  I1   I  I     0   0.040   0.1299  -0.1500  -1.6862
 IOL  H2   H  HCR6  0   0.281   2.1541   0.0578   0.6882
 IOL  H3   H  HCR6  0   0.282   2.0191   0.2119   3.1202
 IOL  HO4  H  HOH1  0   0.477   0.5987   0.3108   4.9366
 IOL  H5   H  HCR6  0   0.275  -2.2645   0.0762   2.9030
 IOL  H6   H  HCR6  0   0.279  -2.1374  -0.0797   0.4627

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
 IOL  C2  C3   aromatic  1.387  0.020  1.387
 IOL  C2  C1   aromatic  1.386  0.020  1.386
 IOL  C2  H2   single    0.930  0.020  1.080
 IOL  C3  C4   aromatic  1.393  0.020  1.393
 IOL  C3  H3   single    0.930  0.020  1.080
 IOL  C4  O4   single    1.344  0.020  1.344
 IOL  C4  C5   aromatic  1.394  0.020  1.394
 IOL  O4  HO4  single    0.850  0.020  0.980
 IOL  C5  C6   aromatic  1.385  0.020  1.385
 IOL  C5  H5   single    0.930  0.020  1.080
 IOL  C6  C1   aromatic  1.389  0.020  1.389
 IOL  C6  H6   single    0.930  0.020  1.080
 IOL  C1  I1   single    2.103  0.020  2.103

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
 IOL  H2   C2  C1  121.27  3.000
 IOL  H2   C2  C3  118.98  3.000
 IOL  C1   C2  C3  119.75  3.000
 IOL  H3   C3  C4  120.43  3.000
 IOL  H3   C3  C2  119.23  3.000
 IOL  C4   C3  C2  120.34  3.000
 IOL  C5   C4  O4  117.80  3.000
 IOL  C5   C4  C3  119.44  3.000
 IOL  O4   C4  C3  122.76  3.000
 IOL  HO4  O4  C4  110.62  3.000
 IOL  H5   C5  C6  119.77  3.000
 IOL  H5   C5  C4  119.95  3.000
 IOL  C6   C5  C4  120.28  3.000
 IOL  H6   C6  C1  121.09  3.000
 IOL  H6   C6  C5  119.08  3.000
 IOL  C1   C6  C5  119.83  3.000
 IOL  I1   C1  C6  119.80  3.000
 IOL  I1   C1  C2  119.85  3.000
 IOL  C6   C1  C2  120.35  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
 IOL  CONST_01  C5  C4  C3  C2    0.00  0.0  0
 IOL  CONST_02  C5  C6  C1  C2    0.00  0.0  0
 IOL  CONST_03  C6  C1  C2  C3    0.00  0.0  0
 IOL  CONST_04  C6  C5  C4  C3    0.00  0.0  0
 IOL  CONST_05  C1  C2  C3  C4    0.00  0.0  0
 IOL  CONST_06  C1  C6  C5  C4    0.00  0.0  0
 IOL  CONST_07  O4  C4  C3  C2  180.00  0.0  0
 IOL  CONST_08  I1  C1  C2  C3  180.00  0.0  0
 IOL  CONST_09  C6  C5  C4  O4  180.00  0.0  0
 IOL  CONST_10  I1  C1  C6  C5  180.00  0.0  0
 IOL  CONST_11  H6  C6  C1  C2  180.00  0.0  0
 IOL  CONST_12  H5  C5  C4  C3  180.00  0.0  0
 IOL  CONST_13  H2  C2  C3  C4  180.00  0.0  0
 IOL  CONST_14  H3  C3  C4  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
 IOL  plan-1  C2  0.020
 IOL  plan-1  C3  0.020
 IOL  plan-1  C4  0.020
 IOL  plan-1  O4  0.020
 IOL  plan-1  C5  0.020
 IOL  plan-1  C6  0.020
 IOL  plan-1  C1  0.020
 IOL  plan-1  I1  0.020
 IOL  plan-1  H2  0.020
 IOL  plan-1  H3  0.020
 IOL  plan-1  H5  0.020
 IOL  plan-1  H6  0.020

