
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
 TIM LIG "tetraiodomercurate" non-polymer 5 5 "."
#

data_comp_TIM

loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 TIM I1  I  I  -1  -1.49713     -0.765099    -2.13609
 TIM HG1 HG HG +2  -0.0109966    0.00877059   0.0100391
 TIM I2  I  I  -1   0.444192     2.6822      -0.106225
 TIM I3  I  I  -1   2.36549     -1.32381     -0.0924169
 TIM I4  I  I  -1  -1.30299     -0.600917     2.326
#

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_nucleus
_chem_comp_bond.value_dist_nucleus_esd
 TIM I1 HG1 single 2.736 0.02 2.736 0.02
 TIM I2 HG1 single 2.736 0.02 2.736 0.02
 TIM I3 HG1 single 2.736 0.02 2.736 0.02
 TIM I4 HG1 single 2.736 0.02 2.736 0.02
#

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
 TIM I1 HG1 I2 109.5 2.8
 TIM I1 HG1 I3 109.5 2.8
 TIM I1 HG1 I4 109.5 2.8
 TIM I2 HG1 I3 109.5 2.8
 TIM I2 HG1 I4 109.5 2.8
 TIM I3 HG1 I4 109.5 2.8
#
