global_
_lib_name         ?
_lib_version      ?
_lib_update       ?
# ------------------------------------------------
#
# ---   LIST OF MONOMERS ---
#
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
TTN      TTN 'TARTRONATE                          ' non-polymer        10   8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TTN
#
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
 TTN           O5     O    OC       -0.500      0.000    0.000    0.000
 TTN           C3     C    C         0.000     -0.799    0.962   -0.045
 TTN           O4     O    OC       -0.500     -0.481    2.013   -0.644
 TTN           C2     C    CH1       0.000     -2.145    0.853    0.623
 TTN           H2     H    H         0.000     -2.007    0.672    1.699
 TTN           O3     O    OH1       0.000     -2.870    2.071    0.434
 TTN           HO3    H    H         0.000     -2.992    2.229   -0.512
 TTN           C1     C    C         0.000     -2.917   -0.291    0.017
 TTN           O1     O    OC       -0.500     -3.969   -0.067   -0.622
 TTN           O2     O    OC       -0.500     -2.506   -1.465    0.153
loop_
_chem_comp_tree.comp_id
_chem_comp_tree.atom_id
_chem_comp_tree.atom_back
_chem_comp_tree.atom_forward
_chem_comp_tree.connect_type
 TTN      O5     n/a    C3     START
 TTN      C3     O5     C2     .
 TTN      O4     C3     .      .
 TTN      C2     C3     C1     .
 TTN      H2     C2     .      .
 TTN      O3     C2     HO3    .
 TTN      HO3    O3     .      .
 TTN      C1     C2     O2     .
 TTN      O1     C1     .      .
 TTN      O2     C1     .      END
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
 TTN      C1     C2        single      1.500    0.020
 TTN      O1     C1        deloc       1.250    0.020
 TTN      O2     C1        deloc       1.250    0.020
 TTN      C2     C3        single      1.500    0.020
 TTN      O3     C2        single      1.432    0.020
 TTN      H2     C2        single      1.099    0.020
 TTN      O4     C3        deloc       1.250    0.020
 TTN      C3     O5        deloc       1.250    0.020
 TTN      HO3    O3        single      0.967    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
 TTN      O5     C3     O4      123.000    3.000
 TTN      O5     C3     C2      118.500    3.000
 TTN      O4     C3     C2      118.500    3.000
 TTN      C3     C2     H2      108.810    3.000
 TTN      C3     C2     O3      109.470    3.000
 TTN      C3     C2     C1      111.000    3.000
 TTN      H2     C2     O3      109.470    3.000
 TTN      H2     C2     C1      108.810    3.000
 TTN      O3     C2     C1      109.470    3.000
 TTN      C2     O3     HO3     109.470    3.000
 TTN      C2     C1     O1      118.500    3.000
 TTN      C2     C1     O2      118.500    3.000
 TTN      O1     C1     O2      123.000    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
 TTN      var_1    O5     C3     C2     C1       -59.997   20.000   3
 TTN      var_2    C3     C2     O3     HO3       60.054   20.000   1
 TTN      var_3    C3     C2     C1     O2        65.042   20.000   3
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
 TTN      chir_01  C2     C1     C3     O3        negativ
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
 TTN      plan-1    C1        0.020
 TTN      plan-1    C2        0.020
 TTN      plan-1    O1        0.020
 TTN      plan-1    O2        0.020
 TTN      plan-2    C3        0.020
 TTN      plan-2    C2        0.020
 TTN      plan-2    O4        0.020
 TTN      plan-2    O5        0.020
# ------------------------------------------------------
