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
ICA      ICA 'ISOCITRATE CALCIUM COMPLEX          ' non-polymer        18  14 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ICA
#
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
 ICA           CA     CA   CA        0.000      0.000    0.000    0.000
 ICA           O7     O    O2        0.000     -2.257    0.987    0.325
 ICA           C2     C    CH1       0.000     -2.306    2.294   -0.277
 ICA           H2     H    H         0.000     -1.714    2.994    0.329
 ICA           C1     C    C         0.000     -1.718    2.213   -1.653
 ICA           O2     O    OC       -0.500     -1.031    1.207   -1.937
 ICA           O1     O    OC       -0.500     -1.993    3.138   -2.449
 ICA           C3     C    CH1       0.000     -3.672    2.789   -0.383
 ICA           H3     H    H         0.000     -3.748    3.469   -1.243
 ICA           C6     C    C         0.000     -4.690    1.604   -0.564
 ICA           O6     O    OC       -0.500     -5.294    1.216    0.461
 ICA           O5     O    OC       -0.500     -4.896    1.180   -1.723
 ICA           C4     C    CH2       0.000     -3.906    3.558    0.878
 ICA           H41    H    H         0.000     -2.894    3.794    1.215
 ICA           H42    H    H         0.000     -4.346    2.814    1.545
 ICA           C5     C    C         0.000     -4.685    4.716    0.890
 ICA           O3     O    OC       -0.500     -4.242    5.827    1.255
 ICA           O4     O    OC       -0.500     -5.758    4.642    0.252
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
 ICA      CA     n/a    O7     START
 ICA      O7     CA     C2     .
 ICA      C2     O7     C3     .
 ICA      H2     C2     .      .
 ICA      C1     C2     O1     .
 ICA      O2     C1     .      .
 ICA      O1     C1     .      .
 ICA      C3     C2     C4     .
 ICA      H3     C3     .      .
 ICA      C6     C3     O5     .
 ICA      O6     C6     .      .
 ICA      O5     C6     .      .
 ICA      C4     C3     C5     .
 ICA      H41    C4     .      .
 ICA      H42    C4     .      .
 ICA      C5     C4     O4     .
 ICA      O3     C5     .      .
 ICA      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
 ICA      C1     C2        single      1.500    0.020
 ICA      O1     C1        deloc       1.250    0.020
 ICA      O2     C1        deloc       1.250    0.020
 ICA      C3     C2        single      1.524    0.020
 ICA      C2     O7        single      1.426    0.020
 ICA      H2     C2        single      1.099    0.020
 ICA      C4     C3        single      1.524    0.020
 ICA      C6     C3        single      1.500    0.020
 ICA      H3     C3        single      1.099    0.020
 ICA      C5     C4        single      1.510    0.020
 ICA      H41    C4        single      1.092    0.020
 ICA      H42    C4        single      1.092    0.020
 ICA      O3     C5        deloc       1.250    0.020
 ICA      O4     C5        deloc       1.250    0.020
 ICA      O5     C6        deloc       1.250    0.020
 ICA      O6     C6        deloc       1.250    0.020
 ICA      O7     CA        single      2.320    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
 ICA      CA     O7     C2      120.000    3.000
 ICA      O7     C2     H2      109.470    3.000
 ICA      O7     C2     C1      109.470    3.000
 ICA      O7     C2     C3      109.470    3.000
 ICA      H2     C2     C1      108.810    3.000
 ICA      H2     C2     C3      108.340    3.000
 ICA      C1     C2     C3      109.470    3.000
 ICA      C2     C1     O2      118.500    3.000
 ICA      C2     C1     O1      118.500    3.000
 ICA      O2     C1     O1      123.000    3.000
 ICA      C2     C3     H3      108.340    3.000
 ICA      C2     C3     C6      109.470    3.000
 ICA      C2     C3     C4      111.000    3.000
 ICA      H3     C3     C6      108.810    3.000
 ICA      H3     C3     C4      108.340    3.000
 ICA      C6     C3     C4      109.470    3.000
 ICA      C3     C6     O6      118.500    3.000
 ICA      C3     C6     O5      118.500    3.000
 ICA      O6     C6     O5      123.000    3.000
 ICA      C3     C4     H41     109.470    3.000
 ICA      C3     C4     H42     109.470    3.000
 ICA      C3     C4     C5      109.470    3.000
 ICA      H41    C4     H42     107.900    3.000
 ICA      H41    C4     C5      109.470    3.000
 ICA      H42    C4     C5      109.470    3.000
 ICA      C4     C5     O3      118.500    3.000
 ICA      C4     C5     O4      118.500    3.000
 ICA      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
 ICA      var_1    CA     O7     C2     C3       167.088   20.000   1
 ICA      var_2    O7     C2     C1     O1       161.332   20.000   3
 ICA      var_3    O7     C2     C3     C4        91.475   20.000   3
 ICA      var_4    C2     C3     C6     O5       -85.675   20.000   3
 ICA      var_5    C2     C3     C4     C5       144.299   20.000   3
 ICA      var_6    C3     C4     C5     O4        44.699   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
 ICA      chir_01  C2     C1     C3     O7        negativ
 ICA      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
 ICA      plan-1    C1        0.020
 ICA      plan-1    C2        0.020
 ICA      plan-1    O1        0.020
 ICA      plan-1    O2        0.020
 ICA      plan-2    C5        0.020
 ICA      plan-2    C4        0.020
 ICA      plan-2    O3        0.020
 ICA      plan-2    O4        0.020
 ICA      plan-3    C6        0.020
 ICA      plan-3    C3        0.020
 ICA      plan-3    O5        0.020
 ICA      plan-3    O6        0.020
# ------------------------------------------------------
