#  ------------------------------------------------------
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
 0:-8s  -3s  -38s  -17s  3d  3d  1s
     s    s     s     s   s   s   s

#  ------------------------------------------------------
data_comp_

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
 -13s  -6s  -4s  -6s  8.3f  10.3f  8.3f  8.3f
    s    s    s    s     s      t     t     t

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
 -8s  -6s  -9s  -8s  8.3f  8.3f
   s    s    s    s     s     s

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
 -8s  -6s  -6s  -6s  8.3f  8.3f
   s    s    s    s     s     s

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
 -8s  -8s  -6s  -6s  -6s  -6s  9.3f  8.3f  3d
   s    s    s    s    s    s     s     s   s

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
_chem_comp_chir.atom_id_4
_chem_comp_chir.atom_id_5
_chem_comp_chir.atom_id_6
_chem_comp_chir.atom_id_7
_chem_comp_chir.atom_id_8
 -8s  -8s  -6s  -6s  -6s  -9s  s  n19:-6s  -6s  -6s  -6s  s
   s    s    s    s    s    s  s        t    t    t    t  t

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
 -8s  -9s  -6s  8.3f
   s    s    s     s

#  ------------------------------------------------------
data_mod_list

loop_
_chem_mod.id
_chem_mod.name
_chem_mod.comp_id
_chem_mod.group_id
 0:-8s  -48s  -8s  s
     s     s    s  s

#  ------------------------------------------------------
data_mod_

loop_
_chem_mod_atom.mod_id
_chem_mod_atom.function
_chem_mod_atom.atom_id
_chem_mod_atom.new_atom_id
_chem_mod_atom.new_type_symbol
_chem_mod_atom.new_type_energy
_chem_mod_atom.new_partial_charge
 -8s  -6s  -6s  -6s  -4s  -6s  8.3f
   s    s    s    s    s    s     s
#_chem_mod_atom.x
#_chem_mod_atom.y
#_chem_mod_atom.z
# -13s  -6s  -6s  -6s  -4s  -6s  8.3f  10.3f  8.3f  8.3f
#    s    s    s    s    s    s     s      s     s     s

loop_
_chem_mod_bond.mod_id
_chem_mod_bond.function
_chem_mod_bond.atom_id_1
_chem_mod_bond.atom_id_2
_chem_mod_bond.new_type
_chem_mod_bond.new_value_dist
_chem_mod_bond.new_value_dist_esd
 -8s  -6s  -6s  -9s  -8s  8.3f  8.3f
   s    s    s    s    s     s     s

loop_
_chem_mod_angle.mod_id
_chem_mod_angle.function
_chem_mod_angle.atom_id_1
_chem_mod_angle.atom_id_2
_chem_mod_angle.atom_id_3
_chem_mod_angle.new_value_angle
_chem_mod_angle.new_value_angle_esd
 -8s  -6s  -6s  -6s  -6s  8.3f  8.3f
   s    s    s    s    s     s     s

loop_
_chem_mod_tor.mod_id
_chem_mod_tor.function
_chem_mod_tor.id
_chem_mod_tor.atom_id_1
_chem_mod_tor.atom_id_2
_chem_mod_tor.atom_id_3
_chem_mod_tor.atom_id_4
_chem_mod_tor.new_value_angle
_chem_mod_tor.new_value_angle_esd
_chem_mod_tor.new_period
 -8s  -6s  -8s  -6s  -6s  -6s  -6s  9.3f  8.3f  3d
   s    s    s    s    s    s    s     s     s   s

loop_
_chem_mod_chir.mod_id
_chem_mod_chir.function
_chem_mod_chir.id
_chem_mod_chir.atom_id_centre
_chem_mod_chir.atom_id_1
_chem_mod_chir.atom_id_2
_chem_mod_chir.atom_id_3
_chem_mod_chir.new_volume_sign
_chem_mod_chir.atom_id_4
_chem_mod_chir.atom_id_5
_chem_mod_chir.atom_id_6
_chem_mod_chir.atom_id_7
_chem_mod_chir.atom_id_8
 -8s  -6s  -8s  -6s  -6s  -6s  -9s  s  n19:-6s  -6s  -6s  -6s  s
   s    s    s    s    s    s    s  s        t    t    t    t  t

loop_
_chem_mod_plane_atom.mod_id
_chem_mod_plane_atom.function
_chem_mod_plane_atom.plane_id
_chem_mod_plane_atom.atom_id
_chem_mod_plane_atom.new_dist_esd
 -8s  -6s  -9s  -6s  8.3f
   s    s    s    s     s

#  ------------------------------------------------------
data_link_list

loop_
_chem_link.id
_chem_link.comp_id_1
_chem_link.mod_id_1
_chem_link.group_comp_1
_chem_link.comp_id_2
_chem_link.mod_id_2
_chem_link.group_comp_2
_chem_link.name
 0:-8s  -8s  -8s  -10s  -8s  -8s  s  n1:s
     s    s    s     s    s    s  s     s

#  ------------------------------------------------------
data_link_

loop_
_chem_link_bond.link_id
_chem_link_bond.atom_1_comp_id
_chem_link_bond.atom_id_1
_chem_link_bond.atom_2_comp_id
_chem_link_bond.atom_id_2
_chem_link_bond.type
_chem_link_bond.value_dist
_chem_link_bond.value_dist_esd
 -8s  1d  -6s  1d  -9s  -8s  8.3f  8.3f
   s   s    s   s    s    s     s     s

loop_
_chem_link_angle.link_id
_chem_link_angle.atom_1_comp_id
_chem_link_angle.atom_id_1
_chem_link_angle.atom_2_comp_id
_chem_link_angle.atom_id_2
_chem_link_angle.atom_3_comp_id
_chem_link_angle.atom_id_3
_chem_link_angle.value_angle
_chem_link_angle.value_angle_esd
 -8s  1d  -6s  1d  -6s  1d  -6s  8.3f  8.3f
   s   s    s   s    s   s    s     s     s

loop_
_chem_link_tor.link_id
_chem_link_tor.id
_chem_link_tor.atom_1_comp_id
_chem_link_tor.atom_id_1
_chem_link_tor.atom_2_comp_id
_chem_link_tor.atom_id_2
_chem_link_tor.atom_3_comp_id
_chem_link_tor.atom_id_3
_chem_link_tor.atom_4_comp_id
_chem_link_tor.atom_id_4
_chem_link_tor.value_angle
_chem_link_tor.value_angle_esd
_chem_link_tor.period
 -8s  -8s  1d  -6s  1d  -6s  1d  -6s  1d  -6s  9.3f  8.3f  3d
   s    s   s    s   s    s   s    s   s    s     s     s   s

loop_
_chem_link_chir.link_id
_chem_link_chir.id
_chem_link_chir.atom_centre_comp_id
_chem_link_chir.atom_id_centre
_chem_link_chir.atom_1_comp_id
_chem_link_chir.atom_id_1
_chem_link_chir.atom_2_comp_id
_chem_link_chir.atom_id_2
_chem_link_chir.atom_3_comp_id
_chem_link_chir.atom_id_3
_chem_link_chir.volume_sign
_chem_link_chir.atom_4_comp_id
_chem_link_chir.atom_id_4
_chem_link_chir.atom_5_comp_id
_chem_link_chir.atom_id_5
_chem_link_chir.atom_6_comp_id
_chem_link_chir.atom_id_6
_chem_link_chir.atom_7_comp_id
_chem_link_chir.atom_id_7
_chem_link_chir.atom_8_comp_id
_chem_link_chir.atom_id_8
 -8s  -8s  1d  -6s  1d  -6s  1d  -6s  1d  -9s  s  n19:1d  -6s  1d  -6s  1d  -6s  1d  -6s  1d  s
   s    s   s    s   s    s   s    s   s    s  s       t    t   t    t   t    t   t    t   t  t

loop_
_chem_link_plane.link_id
_chem_link_plane.plane_id
_chem_link_plane.atom_comp_id
_chem_link_plane.atom_id
_chem_link_plane.dist_esd
 -8s  -9s  1d  -6s  8.3f
   s    s   s    s     s

#  ------------------------------------------------------
