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
3IO      3IO '3-(1H-INDOL-3-YL)-2-OXOPROPANOIC ACI' non-polymer        23  15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_3IO
#
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
 3IO           OAA    O    OC       -0.500      0.000    0.000    0.000
 3IO           CAK    C    C         0.000     -0.746   -0.094   -1.000
 3IO           OAC    O    OC       -0.500     -0.271   -0.449   -2.102
 3IO           CAL    C    C         0.000     -2.199    0.217   -0.878
 3IO           OAB    O    O         0.000     -2.919    0.127   -1.844
 3IO           CAI    C    CH2       0.000     -2.769    0.644    0.449
 3IO           HAI1   H    H         0.000     -2.274    1.560    0.780
 3IO           HAI2   H    H         0.000     -2.604   -0.144    1.187
 3IO           CAM    C    CR5       0.000     -4.248    0.896    0.303
 3IO           CAO    C    CR56      0.000     -5.314   -0.105    0.379
 3IO           CAH    C    CR15      0.000     -4.837    2.080    0.071
 3IO           HAH    H    H         0.000     -4.315    3.022   -0.041
 3IO           NAJ    N    NR15      0.000     -6.193    1.919   -0.001
 3IO           HNAJ   H    H         0.000     -6.877    2.684   -0.173
 3IO           CAN    C    CR56      0.000     -6.520    0.596    0.186
 3IO           CAF    C    CR16      0.000     -7.723   -0.101    0.210
 3IO           HAF    H    H         0.000     -8.658    0.424    0.058
 3IO           CAD    C    CR16      0.000     -7.722   -1.461    0.427
 3IO           HAD    H    H         0.000     -8.661   -2.001    0.446
 3IO           CAE    C    CR16      0.000     -6.531   -2.147    0.623
 3IO           HAE    H    H         0.000     -6.549   -3.217    0.791
 3IO           CAG    C    CR16      0.000     -5.338   -1.483    0.604
 3IO           HAG    H    H         0.000     -4.413   -2.024    0.762
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
 3IO      OAA    n/a    CAK    START
 3IO      CAK    OAA    CAL    .
 3IO      OAC    CAK    .      .
 3IO      CAL    CAK    CAI    .
 3IO      OAB    CAL    .      .
 3IO      CAI    CAL    CAM    .
 3IO      HAI1   CAI    .      .
 3IO      HAI2   CAI    .      .
 3IO      CAM    CAI    CAH    .
 3IO      CAO    CAM    .      .
 3IO      CAH    CAM    NAJ    .
 3IO      HAH    CAH    .      .
 3IO      NAJ    CAH    CAN    .
 3IO      HNAJ   NAJ    .      .
 3IO      CAN    NAJ    CAF    .
 3IO      CAF    CAN    CAD    .
 3IO      HAF    CAF    .      .
 3IO      CAD    CAF    CAE    .
 3IO      HAD    CAD    .      .
 3IO      CAE    CAD    CAG    .
 3IO      HAE    CAE    .      .
 3IO      CAG    CAE    HAG    .
 3IO      HAG    CAG    .      END
 3IO      CAO    CAG    .    ADD
 3IO      CAO    CAN    .    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
 3IO      CAO    CAG       single      1.390    0.020
 3IO      CAO    CAN       double      1.490    0.020
 3IO      CAO    CAM       single      1.490    0.020
 3IO      CAG    CAE       double      1.390    0.020
 3IO      HAG    CAG       single      1.083    0.020
 3IO      CAE    CAD       single      1.390    0.020
 3IO      HAE    CAE       single      1.083    0.020
 3IO      CAD    CAF       double      1.390    0.020
 3IO      HAD    CAD       single      1.083    0.020
 3IO      CAF    CAN       single      1.390    0.020
 3IO      HAF    CAF       single      1.083    0.020
 3IO      CAN    NAJ       single      1.340    0.020
 3IO      NAJ    CAH       single      1.350    0.020
 3IO      HNAJ   NAJ       single      1.040    0.020
 3IO      CAH    CAM       double      1.387    0.020
 3IO      HAH    CAH       single      1.083    0.020
 3IO      CAM    CAI       single      1.510    0.020
 3IO      CAI    CAL       single      1.510    0.020
 3IO      HAI1   CAI       single      1.092    0.020
 3IO      HAI2   CAI       single      1.092    0.020
 3IO      OAB    CAL       double      1.220    0.020
 3IO      CAL    CAK       single      1.460    0.020
 3IO      OAC    CAK       deloc       1.250    0.020
 3IO      CAK    OAA       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
 3IO      OAA    CAK    OAC     123.000    3.000
 3IO      OAA    CAK    CAL     120.000    3.000
 3IO      OAC    CAK    CAL     120.000    3.000
 3IO      CAK    CAL    OAB     120.500    3.000
 3IO      CAK    CAL    CAI     120.000    3.000
 3IO      OAB    CAL    CAI     120.500    3.000
 3IO      CAL    CAI    HAI1    109.470    3.000
 3IO      CAL    CAI    HAI2    109.470    3.000
 3IO      CAL    CAI    CAM     109.500    3.000
 3IO      HAI1   CAI    HAI2    107.900    3.000
 3IO      HAI1   CAI    CAM     109.470    3.000
 3IO      HAI2   CAI    CAM     109.470    3.000
 3IO      CAI    CAM    CAO     126.000    3.000
 3IO      CAI    CAM    CAH     126.000    3.000
 3IO      CAO    CAM    CAH     108.000    3.000
 3IO      CAM    CAO    CAG     126.000    3.000
 3IO      CAM    CAO    CAN     108.000    3.000
 3IO      CAG    CAO    CAN     120.000    3.000
 3IO      CAM    CAH    HAH     126.000    3.000
 3IO      CAM    CAH    NAJ     108.000    3.000
 3IO      HAH    CAH    NAJ     126.000    3.000
 3IO      CAH    NAJ    HNAJ    126.000    3.000
 3IO      CAH    NAJ    CAN     108.000    3.000
 3IO      HNAJ   NAJ    CAN     126.000    3.000
 3IO      NAJ    CAN    CAF     132.000    3.000
 3IO      NAJ    CAN    CAO     108.000    3.000
 3IO      CAF    CAN    CAO     120.000    3.000
 3IO      CAN    CAF    HAF     120.000    3.000
 3IO      CAN    CAF    CAD     120.000    3.000
 3IO      HAF    CAF    CAD     120.000    3.000
 3IO      CAF    CAD    HAD     120.000    3.000
 3IO      CAF    CAD    CAE     120.000    3.000
 3IO      HAD    CAD    CAE     120.000    3.000
 3IO      CAD    CAE    HAE     120.000    3.000
 3IO      CAD    CAE    CAG     120.000    3.000
 3IO      HAE    CAE    CAG     120.000    3.000
 3IO      CAE    CAG    HAG     120.000    3.000
 3IO      CAE    CAG    CAO     120.000    3.000
 3IO      HAG    CAG    CAO     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
 3IO      var_1    OAA    CAK    CAL    CAI        0.008   20.000   1
 3IO      var_2    CAK    CAL    CAI    CAM     -179.992   20.000   3
 3IO      var_3    CAL    CAI    CAM    CAH      -95.038   20.000   2
 3IO      CONST_1  CAI    CAM    CAO    CAG        0.000    0.000   0
 3IO      CONST_2  CAM    CAO    CAG    CAE      180.000    0.000   0
 3IO      CONST_3  CAM    CAO    CAN    NAJ        0.000    0.000   0
 3IO      CONST_4  CAI    CAM    CAH    NAJ      180.000    0.000   0
 3IO      CONST_5  CAM    CAH    NAJ    CAN        0.000    0.000   0
 3IO      CONST_6  CAH    NAJ    CAN    CAF      180.000    0.000   0
 3IO      CONST_7  NAJ    CAN    CAF    CAD      180.000    0.000   0
 3IO      CONST_8  CAN    CAF    CAD    CAE        0.000    0.000   0
 3IO      CONST_9  CAF    CAD    CAE    CAG        0.000    0.000   0
 3IO      CONST_10 CAD    CAE    CAG    CAO        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
 3IO      plan-1    CAO       0.020
 3IO      plan-1    CAG       0.020
 3IO      plan-1    CAN       0.020
 3IO      plan-1    CAM       0.020
 3IO      plan-1    NAJ       0.020
 3IO      plan-1    CAH       0.020
 3IO      plan-1    CAE       0.020
 3IO      plan-1    HAG       0.020
 3IO      plan-1    CAD       0.020
 3IO      plan-1    CAF       0.020
 3IO      plan-1    HAE       0.020
 3IO      plan-1    HAD       0.020
 3IO      plan-1    HAF       0.020
 3IO      plan-1    HNAJ      0.020
 3IO      plan-1    HAH       0.020
 3IO      plan-1    CAI       0.020
 3IO      plan-2    CAL       0.020
 3IO      plan-2    CAI       0.020
 3IO      plan-2    OAB       0.020
 3IO      plan-2    CAK       0.020
 3IO      plan-3    CAK       0.020
 3IO      plan-3    CAL       0.020
 3IO      plan-3    OAC       0.020
 3IO      plan-3    OAA       0.020
# ------------------------------------------------------
