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
AGI      AGI '5,7-dihydroxy-2-(4-hydroxyphenyl)-4H' non-polymer        30  20 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AGI
#
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
 AGI           OAA    O    O         0.000      0.000    0.000    0.000
 AGI           CAR    C    CR6       0.000     -1.148   -0.412    0.005
 AGI           CAT    C    CR66      0.000     -1.444   -1.855    0.027
 AGI           CAO    C    CR6       0.000     -0.417   -2.807    0.043
 AGI           OAD    O    OH1       0.000      0.881   -2.413    0.037
 AGI           HOAD   H    H         0.000      1.188   -2.305    0.947
 AGI           CAI    C    CR16      0.000     -0.736   -4.152    0.057
 AGI           HAI    H    H         0.000      0.052   -4.894    0.067
 AGI           CAN    C    CR6       0.000     -2.068   -4.555    0.059
 AGI           OAC    O    OH1       0.000     -2.371   -5.878    0.074
 AGI           HOAC   H    H         0.000     -2.438   -6.202   -0.834
 AGI           CAK    C    CR16      0.000     -3.089   -3.617    0.043
 AGI           HAK    H    H         0.000     -4.122   -3.942    0.043
 AGI           CAS    C    CR66      0.000     -2.789   -2.263    0.028
 AGI           OAL    O    O2        0.000     -3.771   -1.337    0.012
 AGI           CAJ    C    CR16      0.000     -2.248    0.478   -0.009
 AGI           HAJ    H    H         0.000     -2.084    1.548   -0.025
 AGI           CAQ    C    CR6       0.000     -3.515   -0.020   -0.003
 AGI           CAP    C    CR6       0.000     -4.648    0.923   -0.018
 AGI           CAG    C    CR16      0.000     -5.961    0.442   -0.018
 AGI           HAG    H    H         0.000     -6.147   -0.625   -0.007
 AGI           CAH    C    CR16      0.000     -4.413    2.301   -0.034
 AGI           HAH    H    H         0.000     -3.398    2.678   -0.035
 AGI           CAF    C    CR16      0.000     -5.474    3.179   -0.049
 AGI           HAF    H    H         0.000     -5.293    4.246   -0.062
 AGI           CAM    C    CR6       0.000     -6.777    2.696   -0.048
 AGI           OAB    O    OH1       0.000     -7.821    3.564   -0.062
 AGI           HOAB   H    H         0.000     -8.071    3.780    0.846
 AGI           CAE    C    CR16      0.000     -7.016    1.327   -0.032
 AGI           HAE    H    H         0.000     -8.033    0.955   -0.030
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
 AGI      OAA    n/a    CAR    START
 AGI      CAR    OAA    CAJ    .
 AGI      CAT    CAR    CAO    .
 AGI      CAO    CAT    CAI    .
 AGI      OAD    CAO    HOAD   .
 AGI      HOAD   OAD    .      .
 AGI      CAI    CAO    CAN    .
 AGI      HAI    CAI    .      .
 AGI      CAN    CAI    CAK    .
 AGI      OAC    CAN    HOAC   .
 AGI      HOAC   OAC    .      .
 AGI      CAK    CAN    CAS    .
 AGI      HAK    CAK    .      .
 AGI      CAS    CAK    OAL    .
 AGI      OAL    CAS    .      .
 AGI      CAJ    CAR    CAQ    .
 AGI      HAJ    CAJ    .      .
 AGI      CAQ    CAJ    CAP    .
 AGI      CAP    CAQ    CAH    .
 AGI      CAG    CAP    HAG    .
 AGI      HAG    CAG    .      .
 AGI      CAH    CAP    CAF    .
 AGI      HAH    CAH    .      .
 AGI      CAF    CAH    CAM    .
 AGI      HAF    CAF    .      .
 AGI      CAM    CAF    CAE    .
 AGI      OAB    CAM    HOAB   .
 AGI      HOAB   OAB    .      .
 AGI      CAE    CAM    HAE    .
 AGI      HAE    CAE    .      END
 AGI      CAG    CAE    .    ADD
 AGI      CAQ    OAL    .    ADD
 AGI      CAT    CAS    .    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
 AGI      CAG    CAE       double      1.390    0.020
 AGI      CAG    CAP       single      1.390    0.020
 AGI      CAE    CAM       single      1.390    0.020
 AGI      OAB    CAM       single      1.362    0.020
 AGI      CAM    CAF       double      1.390    0.020
 AGI      CAF    CAH       single      1.390    0.020
 AGI      CAH    CAP       double      1.390    0.020
 AGI      CAP    CAQ       single      1.487    0.020
 AGI      CAQ    OAL       single      1.370    0.020
 AGI      CAQ    CAJ       double      1.390    0.020
 AGI      OAL    CAS       single      1.370    0.020
 AGI      CAJ    CAR       single      1.390    0.020
 AGI      CAR    OAA       double      1.250    0.020
 AGI      CAT    CAR       single      1.490    0.020
 AGI      CAT    CAS       double      1.490    0.020
 AGI      CAO    CAT       single      1.490    0.020
 AGI      CAS    CAK       single      1.390    0.020
 AGI      CAK    CAN       double      1.390    0.020
 AGI      OAC    CAN       single      1.362    0.020
 AGI      CAN    CAI       single      1.390    0.020
 AGI      CAI    CAO       double      1.390    0.020
 AGI      OAD    CAO       single      1.362    0.020
 AGI      HAG    CAG       single      1.083    0.020
 AGI      HAE    CAE       single      1.083    0.020
 AGI      HOAB   OAB       single      0.967    0.020
 AGI      HAF    CAF       single      1.083    0.020
 AGI      HAH    CAH       single      1.083    0.020
 AGI      HAJ    CAJ       single      1.083    0.020
 AGI      HAK    CAK       single      1.083    0.020
 AGI      HOAC   OAC       single      0.967    0.020
 AGI      HAI    CAI       single      1.083    0.020
 AGI      HOAD   OAD       single      0.967    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
 AGI      OAA    CAR    CAT     120.000    3.000
 AGI      OAA    CAR    CAJ     120.000    3.000
 AGI      CAT    CAR    CAJ     120.000    3.000
 AGI      CAR    CAT    CAO     120.000    3.000
 AGI      CAR    CAT    CAS     120.000    3.000
 AGI      CAO    CAT    CAS     120.000    3.000
 AGI      CAT    CAO    OAD     120.000    3.000
 AGI      CAT    CAO    CAI     120.000    3.000
 AGI      OAD    CAO    CAI     120.000    3.000
 AGI      CAO    OAD    HOAD    109.470    3.000
 AGI      CAO    CAI    HAI     120.000    3.000
 AGI      CAO    CAI    CAN     120.000    3.000
 AGI      HAI    CAI    CAN     120.000    3.000
 AGI      CAI    CAN    OAC     120.000    3.000
 AGI      CAI    CAN    CAK     120.000    3.000
 AGI      OAC    CAN    CAK     120.000    3.000
 AGI      CAN    OAC    HOAC    109.470    3.000
 AGI      CAN    CAK    HAK     120.000    3.000
 AGI      CAN    CAK    CAS     120.000    3.000
 AGI      HAK    CAK    CAS     120.000    3.000
 AGI      CAK    CAS    OAL     120.000    3.000
 AGI      CAK    CAS    CAT     120.000    3.000
 AGI      OAL    CAS    CAT     120.000    3.000
 AGI      CAS    OAL    CAQ     120.000    3.000
 AGI      CAR    CAJ    HAJ     120.000    3.000
 AGI      CAR    CAJ    CAQ     120.000    3.000
 AGI      HAJ    CAJ    CAQ     120.000    3.000
 AGI      CAJ    CAQ    CAP     120.000    3.000
 AGI      CAJ    CAQ    OAL     120.000    3.000
 AGI      CAP    CAQ    OAL     120.000    3.000
 AGI      CAQ    CAP    CAG     120.000    3.000
 AGI      CAQ    CAP    CAH     120.000    3.000
 AGI      CAG    CAP    CAH     120.000    3.000
 AGI      CAP    CAG    HAG     120.000    3.000
 AGI      CAP    CAG    CAE     120.000    3.000
 AGI      HAG    CAG    CAE     120.000    3.000
 AGI      CAP    CAH    HAH     120.000    3.000
 AGI      CAP    CAH    CAF     120.000    3.000
 AGI      HAH    CAH    CAF     120.000    3.000
 AGI      CAH    CAF    HAF     120.000    3.000
 AGI      CAH    CAF    CAM     120.000    3.000
 AGI      HAF    CAF    CAM     120.000    3.000
 AGI      CAF    CAM    OAB     120.000    3.000
 AGI      CAF    CAM    CAE     120.000    3.000
 AGI      OAB    CAM    CAE     120.000    3.000
 AGI      CAM    OAB    HOAB    109.470    3.000
 AGI      CAM    CAE    HAE     120.000    3.000
 AGI      CAM    CAE    CAG     120.000    3.000
 AGI      HAE    CAE    CAG     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
 AGI      CONST_1  OAA    CAR    CAT    CAO        0.000    0.000   0
 AGI      CONST_2  CAR    CAT    CAS    CAK      180.000    0.000   0
 AGI      CONST_3  CAR    CAT    CAO    CAI      180.000    0.000   0
 AGI      var_1    CAT    CAO    OAD    HOAD      89.989   20.000   1
 AGI      CONST_4  CAT    CAO    CAI    CAN        0.000    0.000   0
 AGI      CONST_5  CAO    CAI    CAN    CAK        0.000    0.000   0
 AGI      var_2    CAI    CAN    OAC    HOAC     -89.901   20.000   1
 AGI      CONST_6  CAI    CAN    CAK    CAS        0.000    0.000   0
 AGI      CONST_7  CAN    CAK    CAS    OAL      180.000    0.000   0
 AGI      CONST_8  CAK    CAS    OAL    CAQ      180.000    0.000   0
 AGI      CONST_9  OAA    CAR    CAJ    CAQ      180.000    0.000   0
 AGI      CONST_10 CAR    CAJ    CAQ    CAP      180.000    0.000   0
 AGI      CONST_11 CAJ    CAQ    OAL    CAS        0.000    0.000   0
 AGI      CONST_12 CAJ    CAQ    CAP    CAH        0.000    0.000   0
 AGI      CONST_13 CAQ    CAP    CAG    CAE      180.000    0.000   0
 AGI      CONST_14 CAP    CAG    CAE    CAM        0.000    0.000   0
 AGI      CONST_15 CAQ    CAP    CAH    CAF      180.000    0.000   0
 AGI      CONST_16 CAP    CAH    CAF    CAM        0.000    0.000   0
 AGI      CONST_17 CAH    CAF    CAM    CAE        0.000    0.000   0
 AGI      var_3    CAF    CAM    OAB    HOAB     -90.004   20.000   1
 AGI      CONST_18 CAF    CAM    CAE    CAG        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
 AGI      plan-1    CAG       0.020
 AGI      plan-1    CAE       0.020
 AGI      plan-1    CAP       0.020
 AGI      plan-1    HAG       0.020
 AGI      plan-1    CAM       0.020
 AGI      plan-1    CAF       0.020
 AGI      plan-1    CAH       0.020
 AGI      plan-1    HAE       0.020
 AGI      plan-1    OAB       0.020
 AGI      plan-1    HAF       0.020
 AGI      plan-1    HAH       0.020
 AGI      plan-1    CAQ       0.020
 AGI      plan-2    CAQ       0.020
 AGI      plan-2    CAP       0.020
 AGI      plan-2    OAL       0.020
 AGI      plan-2    CAJ       0.020
 AGI      plan-2    CAR       0.020
 AGI      plan-2    HAJ       0.020
 AGI      plan-2    OAA       0.020
 AGI      plan-2    CAT       0.020
 AGI      plan-2    CAS       0.020
 AGI      plan-2    CAO       0.020
 AGI      plan-2    CAK       0.020
 AGI      plan-2    CAN       0.020
 AGI      plan-2    CAI       0.020
 AGI      plan-2    HAK       0.020
 AGI      plan-2    OAC       0.020
 AGI      plan-2    HAI       0.020
 AGI      plan-2    OAD       0.020
# ------------------------------------------------------
