# Created using JLigand 1.0.7
# and
# dictionary  5.28    ( 10/04/2011 )
# libcheck    5.1.14  ( 01/10/2010 )
# refmac      5.6.116 ( 06/04/2011 )
#
# Authors: Andrey Lebedev, Paul Young, Alexei Vagin, Garib Murshudov
# E-mail: lebedev@ysbl.york.ac.uk
#

global_
_lib_name         mon_lib
_lib_version      5.28
_lib_update       10/04/2011

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
06C      06C '.                                   ' .                   5   2 .

data_comp_06C

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
 06C           I1     I    I         0.000     -0.008    0.036    1.942
 06C           C1     C    CH3       0.000      0.001    0.003   -0.220
 06C           HB     H    H         0.000     -0.948   -0.309   -0.573
 06C           HA     H    H         0.000      0.743   -0.673   -0.560
 06C           H      H    H         0.000      0.213    0.974   -0.588

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
 06C      I1     C1        single      2.162    0.020
 06C      C1     HB        single      1.059    0.020
 06C      C1     HA        single      1.059    0.020
 06C      C1     H         single      1.059    0.020

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
 06C      I1     C1     HB      109.500    3.000
 06C      I1     C1     HA      109.500    3.000
 06C      I1     C1     H       109.500    3.000
 06C      HB     C1     HA      109.470    3.000
 06C      HB     C1     H       109.470    3.000
 06C      HA     C1     H       109.470    3.000

