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
ITM      ITM 'ISOCITRIC ACID-MAGNESIUM COMPLEX    ' non-polymer        18  14 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ITM
#
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
 ITM           MG     MG   MG        0.000      0.000    0.000    0.000
 ITM           O7     O    O2        0.000     -1.704   -0.204   -0.663
 ITM           C2     C    CH1       0.000     -2.580   -0.277    0.465
 ITM           H2     H    H         0.000     -2.045   -0.721    1.317
 ITM           C1     C    C         0.000     -3.045    1.108    0.831
 ITM           O2     O    OC       -0.500     -3.747    1.283    1.852
 ITM           O1     O    OC       -0.500     -2.728    2.084    0.115
 ITM           C3     C    CH1       0.000     -3.791   -1.145    0.115
 ITM           H3     H    H         0.000     -4.506   -1.129    0.949
 ITM           C6     C    C         0.000     -4.453   -0.607   -1.126
 ITM           O6     O    OC       -0.500     -4.904    0.560   -1.138
 ITM           O5     O    OC       -0.500     -4.552   -1.325   -2.145
 ITM           C4     C    CH2       0.000     -3.332   -2.584   -0.135
 ITM           H41    H    H         0.000     -2.773   -2.943    0.732
 ITM           H42    H    H         0.000     -2.689   -2.612   -1.018
 ITM           C5     C    C         0.000     -4.534   -3.463   -0.359
 ITM           O3     O    OC       -0.500     -5.684   -2.972   -0.320
 ITM           O4     O    OC       -0.500     -4.383   -4.685   -0.583
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
 ITM      MG     n/a    O7     START
 ITM      O7     MG     C2     .
 ITM      C2     O7     C3     .
 ITM      H2     C2     .      .
 ITM      C1     C2     O1     .
 ITM      O2     C1     .      .
 ITM      O1     C1     .      .
 ITM      C3     C2     C4     .
 ITM      H3     C3     .      .
 ITM      C6     C3     O5     .
 ITM      O6     C6     .      .
 ITM      O5     C6     .      .
 ITM      C4     C3     C5     .
 ITM      H41    C4     .      .
 ITM      H42    C4     .      .
 ITM      C5     C4     O4     .
 ITM      O3     C5     .      .
 ITM      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
 ITM      O1     C1        deloc       1.250    0.020
 ITM      O2     C1        deloc       1.250    0.020
 ITM      C1     C2        single      1.500    0.020
 ITM      C2     O7        single      1.426    0.020
 ITM      C3     C2        single      1.524    0.020
 ITM      H2     C2        single      1.099    0.020
 ITM      O7     MG        single      1.970    0.020
 ITM      C4     C3        single      1.524    0.020
 ITM      C6     C3        single      1.500    0.020
 ITM      H3     C3        single      1.099    0.020
 ITM      C5     C4        single      1.510    0.020
 ITM      H41    C4        single      1.092    0.020
 ITM      H42    C4        single      1.092    0.020
 ITM      O3     C5        deloc       1.250    0.020
 ITM      O4     C5        deloc       1.250    0.020
 ITM      O5     C6        deloc       1.250    0.020
 ITM      O6     C6        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
 ITM      MG     O7     C2      120.000    3.000
 ITM      O7     C2     H2      109.470    3.000
 ITM      O7     C2     C1      109.470    3.000
 ITM      O7     C2     C3      109.470    3.000
 ITM      H2     C2     C1      108.810    3.000
 ITM      H2     C2     C3      108.340    3.000
 ITM      C1     C2     C3      109.470    3.000
 ITM      C2     C1     O2      118.500    3.000
 ITM      C2     C1     O1      118.500    3.000
 ITM      O2     C1     O1      123.000    3.000
 ITM      C2     C3     H3      108.340    3.000
 ITM      C2     C3     C6      109.470    3.000
 ITM      C2     C3     C4      111.000    3.000
 ITM      H3     C3     C6      108.810    3.000
 ITM      H3     C3     C4      108.340    3.000
 ITM      C6     C3     C4      109.470    3.000
 ITM      C3     C6     O6      118.500    3.000
 ITM      C3     C6     O5      118.500    3.000
 ITM      O6     C6     O5      123.000    3.000
 ITM      C3     C4     H41     109.470    3.000
 ITM      C3     C4     H42     109.470    3.000
 ITM      C3     C4     C5      109.470    3.000
 ITM      H41    C4     H42     107.900    3.000
 ITM      H41    C4     C5      109.470    3.000
 ITM      H42    C4     C5      109.470    3.000
 ITM      C4     C5     O3      118.500    3.000
 ITM      C4     C5     O4      118.500    3.000
 ITM      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
 ITM      var_1    MG     O7     C2     C3      -150.015   20.000   1
 ITM      var_2    O7     C2     C1     O1         4.947   20.000   3
 ITM      var_3    O7     C2     C3     C4        65.042   20.000   3
 ITM      var_4    C2     C3     C6     O5       120.000   20.000   3
 ITM      var_5    C2     C3     C4     C5       174.988   20.000   3
 ITM      var_6    C3     C4     C5     O4       179.946   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
 ITM      chir_01  C2     C1     O7     C3        positiv
 ITM      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
 ITM      plan-1    C1        0.020
 ITM      plan-1    O1        0.020
 ITM      plan-1    O2        0.020
 ITM      plan-1    C2        0.020
 ITM      plan-2    C5        0.020
 ITM      plan-2    C4        0.020
 ITM      plan-2    O3        0.020
 ITM      plan-2    O4        0.020
 ITM      plan-3    C6        0.020
 ITM      plan-3    C3        0.020
 ITM      plan-3    O5        0.020
 ITM      plan-3    O6        0.020
# ------------------------------------------------------
