# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 11 15:59:01 2020
#   Inital geometry file: a 39 line input string
#   Ligand name: 2-iodanylphenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccccc1I
#
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
 6X8  6X8  '2-iodanylphenol          '  ligand  13  8  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_6X8
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
 6X8  CG  C  CR16  0  -0.377   2.7451   0.8694  -0.1055
 6X8  CD  C  CR16  0  -0.217   1.3332  -1.5123   0.0719
 6X8  CE  C  CR6   0  -0.333   0.6569  -0.3038  -0.0073
 6X8  CH  C  CR16  0  -0.239   3.4202  -0.3376  -0.0265
 6X8  CC  C  CR16  0  -0.277   2.7205  -1.5330   0.0622
 6X8  CF  C  CR6   0   0.426   1.3510   0.9028  -0.0976
 6X8  OF  O  OH1   0  -0.612   0.6532   2.0445  -0.1754
 6X8  IE  I  I     0   0.057  -1.4421  -0.2789   0.0075
 6X8  H1  H  HCR6  0   0.280   3.3022   1.7969  -0.1769
 6X8  H2  H  HCR6  0   0.278   0.7819  -2.4404   0.1426
 6X8  H3  H  HCR6  0   0.268   4.5020  -0.3393  -0.0355
 6X8  H4  H  HCR6  0   0.264   3.2447  -2.4769   0.1245
 6X8  H5  H  HOH1  0   0.482   1.2481   2.8018  -0.2292

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
 6X8  CH  CG  aromatic  1.385  0.020  1.385
 6X8  CH  CC  aromatic  1.388  0.020  1.388
 6X8  CG  CF  aromatic  1.395  0.020  1.395
 6X8  OF  CF  single    1.340  0.020  1.340
 6X8  CC  CD  aromatic  1.387  0.020  1.387
 6X8  CF  CE  aromatic  1.395  0.020  1.395
 6X8  CE  CD  aromatic  1.387  0.020  1.387
 6X8  CE  IE  single    2.099  0.020  2.099
 6X8  CG  H1  single    0.930  0.020  1.080
 6X8  CD  H2  single    0.930  0.020  1.080
 6X8  CH  H3  single    0.930  0.020  1.080
 6X8  CC  H4  single    0.930  0.020  1.080
 6X8  OF  H5  single    0.850  0.020  0.980

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
 6X8  H1  CG  CF  119.57  3.000
 6X8  H1  CG  CH  119.92  3.000
 6X8  CF  CG  CH  120.51  3.000
 6X8  H2  CD  CC  119.82  3.000
 6X8  H2  CD  CE  120.17  3.000
 6X8  CC  CD  CE  120.01  3.000
 6X8  IE  CE  CF  119.19  3.000
 6X8  IE  CE  CD  119.83  3.000
 6X8  CF  CE  CD  120.97  3.000
 6X8  H3  CH  CC  120.21  3.000
 6X8  H3  CH  CG  119.22  3.000
 6X8  CC  CH  CG  120.56  3.000
 6X8  H4  CC  CH  120.74  3.000
 6X8  H4  CC  CD  119.82  3.000
 6X8  CH  CC  CD  119.45  3.000
 6X8  OF  CF  CE  118.78  3.000
 6X8  CE  CF  CG  118.50  3.000
 6X8  OF  CF  CG  122.72  3.000
 6X8  H5  OF  CF  110.54  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
 6X8  CONST_01  CD  CC  CH  CG    0.00  0.0  0
 6X8  CONST_02  CD  CE  CF  CG    0.00  0.0  0
 6X8  CONST_03  CH  CG  CF  CE    0.00  0.0  0
 6X8  CONST_04  CH  CC  CD  CE    0.00  0.0  0
 6X8  CONST_05  CF  CG  CH  CC    0.00  0.0  0
 6X8  CONST_06  CF  CE  CD  CC    0.00  0.0  0
 6X8  CONST_07  IE  CE  CF  CG  180.00  0.0  0
 6X8  CONST_08  OF  CF  CE  CD  180.00  0.0  0
 6X8  CONST_09  OF  CF  CG  CH  180.00  0.0  0
 6X8  CONST_10  IE  CE  CD  CC  180.00  0.0  0
 6X8  CONST_11  H4  CC  CH  CG  180.00  0.0  0
 6X8  CONST_12  H3  CH  CC  CD  180.00  0.0  0
 6X8  CONST_13  H1  CG  CF  CE  180.00  0.0  0
 6X8  CONST_14  H2  CD  CC  CH  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
 6X8  plan-1  CG  0.020
 6X8  plan-1  CD  0.020
 6X8  plan-1  CE  0.020
 6X8  plan-1  CH  0.020
 6X8  plan-1  CC  0.020
 6X8  plan-1  CF  0.020
 6X8  plan-1  OF  0.020
 6X8  plan-1  IE  0.020
 6X8  plan-1  H1  0.020
 6X8  plan-1  H2  0.020
 6X8  plan-1  H3  0.020
 6X8  plan-1  H4  0.020

