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
ICO      ICO '1H-INDOLE-3-CARBOXYLIC ACID         ' non-polymer        18  12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ICO
#
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
 ICO           OAK    O    OC       -0.500      0.000    0.000    0.000
 ICO           CAH    C    C         0.000     -0.545   -1.126    0.000
 ICO           OAL    O    OC       -0.500      0.159   -2.161   -0.001
 ICO           CAC    C    CR5       0.000     -2.008   -1.234    0.000
 ICO           CAA    C    CR56      0.000     -2.976   -0.121    0.006
 ICO           CAG    C    CR15      0.000     -2.742   -2.384    0.000
 ICO           HAG    H    H         0.000     -2.331   -3.386    0.000
 ICO           NAE    N    NR15      0.000     -4.063   -2.084    0.000
 ICO           HAE    H    H         0.000     -4.830   -2.786    0.000
 ICO           CAB    C    CR56      0.000     -4.247   -0.717    0.000
 ICO           CAF    C    CR16      0.000     -5.379    0.091   -0.001
 ICO           HAF    H    H         0.000     -6.365   -0.357   -0.002
 ICO           CAJ    C    CR16      0.000     -5.244    1.462   -0.001
 ICO           HAJ    H    H         0.000     -6.129    2.088   -0.001
 ICO           CAI    C    CR16      0.000     -3.987    2.050   -0.001
 ICO           HAI    H    H         0.000     -3.896    3.129   -0.001
 ICO           CAD    C    CR16      0.000     -2.854    1.266   -0.001
 ICO           HAD    H    H         0.000     -1.873    1.726   -0.006
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
 ICO      OAK    n/a    CAH    START
 ICO      CAH    OAK    CAC    .
 ICO      OAL    CAH    .      .
 ICO      CAC    CAH    CAG    .
 ICO      CAA    CAC    .      .
 ICO      CAG    CAC    NAE    .
 ICO      HAG    CAG    .      .
 ICO      NAE    CAG    CAB    .
 ICO      HAE    NAE    .      .
 ICO      CAB    NAE    CAF    .
 ICO      CAF    CAB    CAJ    .
 ICO      HAF    CAF    .      .
 ICO      CAJ    CAF    CAI    .
 ICO      HAJ    CAJ    .      .
 ICO      CAI    CAJ    CAD    .
 ICO      HAI    CAI    .      .
 ICO      CAD    CAI    HAD    .
 ICO      HAD    CAD    .      END
 ICO      CAA    CAD    .    ADD
 ICO      CAA    CAB    .    ADD
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
 ICO      CAA    CAD       single      1.390    0.020
 ICO      CAA    CAB       double      1.490    0.020
 ICO      CAA    CAC       single      1.490    0.020
 ICO      CAD    CAI       double      1.390    0.020
 ICO      HAD    CAD       single      1.083    0.020
 ICO      CAI    CAJ       single      1.390    0.020
 ICO      HAI    CAI       single      1.083    0.020
 ICO      CAJ    CAF       double      1.390    0.020
 ICO      HAJ    CAJ       single      1.083    0.020
 ICO      CAF    CAB       single      1.390    0.020
 ICO      HAF    CAF       single      1.083    0.020
 ICO      CAB    NAE       single      1.340    0.020
 ICO      NAE    CAG       single      1.350    0.020
 ICO      HAE    NAE       single      1.040    0.020
 ICO      CAG    CAC       double      1.387    0.020
 ICO      HAG    CAG       single      1.083    0.020
 ICO      CAC    CAH       single      1.490    0.020
 ICO      OAL    CAH       deloc       1.250    0.020
 ICO      CAH    OAK       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
 ICO      OAK    CAH    OAL     123.000    3.000
 ICO      OAK    CAH    CAC     120.000    3.000
 ICO      OAL    CAH    CAC     120.000    3.000
 ICO      CAH    CAC    CAA     108.000    3.000
 ICO      CAH    CAC    CAG     126.000    3.000
 ICO      CAA    CAC    CAG     108.000    3.000
 ICO      CAC    CAA    CAD     126.000    3.000
 ICO      CAC    CAA    CAB     108.000    3.000
 ICO      CAD    CAA    CAB     120.000    3.000
 ICO      CAC    CAG    HAG     126.000    3.000
 ICO      CAC    CAG    NAE     108.000    3.000
 ICO      HAG    CAG    NAE     126.000    3.000
 ICO      CAG    NAE    HAE     126.000    3.000
 ICO      CAG    NAE    CAB     108.000    3.000
 ICO      HAE    NAE    CAB     126.000    3.000
 ICO      NAE    CAB    CAF     132.000    3.000
 ICO      NAE    CAB    CAA     108.000    3.000
 ICO      CAF    CAB    CAA     120.000    3.000
 ICO      CAB    CAF    HAF     120.000    3.000
 ICO      CAB    CAF    CAJ     120.000    3.000
 ICO      HAF    CAF    CAJ     120.000    3.000
 ICO      CAF    CAJ    HAJ     120.000    3.000
 ICO      CAF    CAJ    CAI     120.000    3.000
 ICO      HAJ    CAJ    CAI     120.000    3.000
 ICO      CAJ    CAI    HAI     120.000    3.000
 ICO      CAJ    CAI    CAD     120.000    3.000
 ICO      HAI    CAI    CAD     120.000    3.000
 ICO      CAI    CAD    HAD     120.000    3.000
 ICO      CAI    CAD    CAA     120.000    3.000
 ICO      HAD    CAD    CAA     120.000    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
 ICO      var_1    OAK    CAH    CAC    CAG      180.000   20.000   1
 ICO      CONST_1  CAH    CAC    CAA    CAD        0.000    0.000   0
 ICO      CONST_2  CAC    CAA    CAD    CAI      180.000    0.000   0
 ICO      CONST_3  CAC    CAA    CAB    NAE        0.000    0.000   0
 ICO      CONST_4  CAH    CAC    CAG    NAE      180.000    0.000   0
 ICO      CONST_5  CAC    CAG    NAE    CAB        0.000    0.000   0
 ICO      CONST_6  CAG    NAE    CAB    CAF      180.000    0.000   0
 ICO      CONST_7  NAE    CAB    CAF    CAJ      180.000    0.000   0
 ICO      CONST_8  CAB    CAF    CAJ    CAI        0.000    0.000   0
 ICO      CONST_9  CAF    CAJ    CAI    CAD        0.000    0.000   0
 ICO      CONST_10 CAJ    CAI    CAD    CAA        0.000    0.000   0
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
 ICO      plan-1    CAA       0.020
 ICO      plan-1    CAD       0.020
 ICO      plan-1    CAB       0.020
 ICO      plan-1    CAC       0.020
 ICO      plan-1    NAE       0.020
 ICO      plan-1    CAG       0.020
 ICO      plan-1    CAI       0.020
 ICO      plan-1    HAD       0.020
 ICO      plan-1    CAJ       0.020
 ICO      plan-1    CAF       0.020
 ICO      plan-1    HAI       0.020
 ICO      plan-1    HAJ       0.020
 ICO      plan-1    HAF       0.020
 ICO      plan-1    HAE       0.020
 ICO      plan-1    HAG       0.020
 ICO      plan-1    CAH       0.020
 ICO      plan-2    CAH       0.020
 ICO      plan-2    CAC       0.020
 ICO      plan-2    OAL       0.020
 ICO      plan-2    OAK       0.020
# ------------------------------------------------------
