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
ICT      ICT 'ISOCITRIC ACID                      ' non-polymer        18  13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ICT
#
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
 ICT           O6     O    OC       -0.500      0.000    0.000    0.000
 ICT           C6     C    C         0.000     -1.141   -0.275    0.433
 ICT           O5     O    OC       -0.500     -1.268   -0.873    1.525
 ICT           C3     C    CH1       0.000     -2.362    0.116   -0.358
 ICT           H3     H    H         0.000     -2.425    1.212   -0.415
 ICT           C2     C    CH1       0.000     -3.613   -0.431    0.330
 ICT           H2     H    H         0.000     -4.503   -0.146   -0.248
 ICT           O7     O    OH1       0.000     -3.530   -1.855    0.407
 ICT           HO7    H    H         0.000     -2.747   -2.105    0.915
 ICT           C1     C    C         0.000     -3.712    0.141    1.721
 ICT           O2     O    OC       -0.500     -3.795    1.378    1.883
 ICT           O1     O    OC       -0.500     -3.711   -0.621    2.713
 ICT           C4     C    CH2       0.000     -2.262   -0.464   -1.770
 ICT           H41    H    H         0.000     -2.309   -1.554   -1.718
 ICT           H42    H    H         0.000     -1.313   -0.163   -2.219
 ICT           C5     C    C         0.000     -3.402    0.051   -2.609
 ICT           O3     O    OC       -0.500     -4.173    0.920   -2.146
 ICT           O4     O    OC       -0.500     -3.576   -0.389   -3.767
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
 ICT      O6     n/a    C6     START
 ICT      C6     O6     C3     .
 ICT      O5     C6     .      .
 ICT      C3     C6     C4     .
 ICT      H3     C3     .      .
 ICT      C2     C3     C1     .
 ICT      H2     C2     .      .
 ICT      O7     C2     HO7    .
 ICT      HO7    O7     .      .
 ICT      C1     C2     O1     .
 ICT      O2     C1     .      .
 ICT      O1     C1     .      .
 ICT      C4     C3     C5     .
 ICT      H41    C4     .      .
 ICT      H42    C4     .      .
 ICT      C5     C4     O4     .
 ICT      O3     C5     .      .
 ICT      O4     C5     .      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
 ICT      O1     C1        deloc       1.250    0.020
 ICT      O2     C1        deloc       1.250    0.020
 ICT      C1     C2        single      1.500    0.020
 ICT      O7     C2        single      1.432    0.020
 ICT      C2     C3        single      1.524    0.020
 ICT      H2     C2        single      1.099    0.020
 ICT      HO7    O7        single      0.967    0.020
 ICT      C4     C3        single      1.524    0.020
 ICT      C3     C6        single      1.500    0.020
 ICT      H3     C3        single      1.099    0.020
 ICT      C5     C4        single      1.510    0.020
 ICT      H41    C4        single      1.092    0.020
 ICT      H42    C4        single      1.092    0.020
 ICT      O3     C5        deloc       1.250    0.020
 ICT      O4     C5        deloc       1.250    0.020
 ICT      O5     C6        deloc       1.250    0.020
 ICT      C6     O6        deloc       1.250    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
 ICT      O6     C6     O5      123.000    3.000
 ICT      O6     C6     C3      118.500    3.000
 ICT      O5     C6     C3      118.500    3.000
 ICT      C6     C3     H3      108.810    3.000
 ICT      C6     C3     C2      109.470    3.000
 ICT      C6     C3     C4      109.470    3.000
 ICT      H3     C3     C2      108.340    3.000
 ICT      H3     C3     C4      108.340    3.000
 ICT      C2     C3     C4      111.000    3.000
 ICT      C3     C2     H2      108.340    3.000
 ICT      C3     C2     O7      109.470    3.000
 ICT      C3     C2     C1      109.470    3.000
 ICT      H2     C2     O7      109.470    3.000
 ICT      H2     C2     C1      108.810    3.000
 ICT      O7     C2     C1      109.470    3.000
 ICT      C2     O7     HO7     109.470    3.000
 ICT      C2     C1     O2      118.500    3.000
 ICT      C2     C1     O1      118.500    3.000
 ICT      O2     C1     O1      123.000    3.000
 ICT      C3     C4     H41     109.470    3.000
 ICT      C3     C4     H42     109.470    3.000
 ICT      C3     C4     C5      109.470    3.000
 ICT      H41    C4     H42     107.900    3.000
 ICT      H41    C4     C5      109.470    3.000
 ICT      H42    C4     C5      109.470    3.000
 ICT      C4     C5     O3      118.500    3.000
 ICT      C4     C5     O4      118.500    3.000
 ICT      O3     C5     O4      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
 ICT      var_1    O6     C6     C3     C4        55.479   20.000   3
 ICT      var_2    C6     C3     C2     C1        60.025   20.000   3
 ICT      var_3    C3     C2     O7     HO7       59.972   20.000   1
 ICT      var_4    C3     C2     C1     O1      -119.944   20.000   3
 ICT      var_5    C6     C3     C4     C5      -173.720   20.000   3
 ICT      var_6    C3     C4     C5     O4      -173.898   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
 ICT      chir_01  C2     C1     O7     C3        positiv
 ICT      chir_02  C3     C2     C4     C6        positiv
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
 ICT      plan-1    C1        0.020
 ICT      plan-1    O1        0.020
 ICT      plan-1    O2        0.020
 ICT      plan-1    C2        0.020
 ICT      plan-2    C5        0.020
 ICT      plan-2    C4        0.020
 ICT      plan-2    O3        0.020
 ICT      plan-2    O4        0.020
 ICT      plan-3    C6        0.020
 ICT      plan-3    C3        0.020
 ICT      plan-3    O5        0.020
 ICT      plan-3    O6        0.020
# ------------------------------------------------------
