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
4AA      4AA '4-CHLORO-3-HYDROXYANTHRANILIC ACID  ' non-polymer        17  12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_4AA
#
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
 4AA           CLAE   CL   CL        0.000      0.000    0.000    0.000
 4AA           CAJ    C    CR6       0.000     -1.707   -0.006   -0.322
 4AA           CAF    C    CR16      0.000     -2.608   -0.017    0.734
 4AA           HAF    H    H         0.000     -2.243   -0.021    1.754
 4AA           CAG    C    CR16      0.000     -3.961   -0.022    0.492
 4AA           HAG    H    H         0.000     -4.659   -0.036    1.320
 4AA           CAK    C    CR6       0.000     -2.161    0.002   -1.629
 4AA           OAD    O    OH1       0.000     -1.270    0.013   -2.657
 4AA           HAD    H    H         0.000     -1.064    0.928   -2.894
 4AA           CAI    C    CR6       0.000     -3.528   -0.003   -1.890
 4AA           NAA    N    NH2       0.000     -3.989    0.004   -3.202
 4AA           HAA2   H    H         0.000     -4.981   -0.088   -3.404
 4AA           HAA1   H    H         0.000     -3.340    0.101   -3.979
 4AA           CAL    C    CR6       0.000     -4.438   -0.008   -0.824
 4AA           CAH    C    C         0.000     -5.887   -0.013   -1.087
 4AA           OAB    O    OC       -0.500     -6.695    0.082   -0.137
 4AA           OAC    O    OC       -0.500     -6.310   -0.113   -2.260
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
 4AA      CLAE   n/a    CAJ    START
 4AA      CAJ    CLAE   CAK    .
 4AA      CAF    CAJ    CAG    .
 4AA      HAF    CAF    .      .
 4AA      CAG    CAF    HAG    .
 4AA      HAG    CAG    .      .
 4AA      CAK    CAJ    CAI    .
 4AA      OAD    CAK    HAD    .
 4AA      HAD    OAD    .      .
 4AA      CAI    CAK    CAL    .
 4AA      NAA    CAI    HAA1   .
 4AA      HAA2   NAA    .      .
 4AA      HAA1   NAA    .      .
 4AA      CAL    CAI    CAH    .
 4AA      CAH    CAL    OAC    .
 4AA      OAB    CAH    .      .
 4AA      OAC    CAH    .      END
 4AA      CAL    CAG    .    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
 4AA      OAB    CAH       deloc       1.250    0.020
 4AA      OAC    CAH       deloc       1.250    0.020
 4AA      CAH    CAL       single      1.500    0.020
 4AA      CAL    CAG       double      1.390    0.020
 4AA      CAL    CAI       single      1.487    0.020
 4AA      CAG    CAF       single      1.390    0.020
 4AA      HAG    CAG       single      1.083    0.020
 4AA      CAF    CAJ       double      1.390    0.020
 4AA      HAF    CAF       single      1.083    0.020
 4AA      CAJ    CLAE      single      1.795    0.020
 4AA      CAK    CAJ       single      1.487    0.020
 4AA      OAD    CAK       single      1.362    0.020
 4AA      CAI    CAK       double      1.487    0.020
 4AA      HAD    OAD       single      0.967    0.020
 4AA      NAA    CAI       single      1.355    0.020
 4AA      HAA1   NAA       single      1.010    0.020
 4AA      HAA2   NAA       single      1.010    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
 4AA      CLAE   CAJ    CAF     120.000    3.000
 4AA      CLAE   CAJ    CAK     120.000    3.000
 4AA      CAF    CAJ    CAK     120.000    3.000
 4AA      CAJ    CAF    HAF     120.000    3.000
 4AA      CAJ    CAF    CAG     120.000    3.000
 4AA      HAF    CAF    CAG     120.000    3.000
 4AA      CAF    CAG    HAG     120.000    3.000
 4AA      CAF    CAG    CAL     120.000    3.000
 4AA      HAG    CAG    CAL     120.000    3.000
 4AA      CAJ    CAK    OAD     120.000    3.000
 4AA      CAJ    CAK    CAI     120.000    3.000
 4AA      OAD    CAK    CAI     120.000    3.000
 4AA      CAK    OAD    HAD     109.470    3.000
 4AA      CAK    CAI    NAA     120.000    3.000
 4AA      CAK    CAI    CAL     120.000    3.000
 4AA      NAA    CAI    CAL     120.000    3.000
 4AA      CAI    NAA    HAA2    120.000    3.000
 4AA      CAI    NAA    HAA1    120.000    3.000
 4AA      HAA2   NAA    HAA1    120.000    3.000
 4AA      CAI    CAL    CAH     120.000    3.000
 4AA      CAI    CAL    CAG     120.000    3.000
 4AA      CAH    CAL    CAG     120.000    3.000
 4AA      CAL    CAH    OAB     120.000    3.000
 4AA      CAL    CAH    OAC     120.000    3.000
 4AA      OAB    CAH    OAC     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
 4AA      CONST_1  CLAE   CAJ    CAF    CAG      180.000    0.000   0
 4AA      CONST_2  CAJ    CAF    CAG    CAL        0.000    0.000   0
 4AA      CONST_3  CLAE   CAJ    CAK    CAI      180.000    0.000   0
 4AA      var_1    CAJ    CAK    OAD    HAD      -90.015   20.000   1
 4AA      CONST_4  CAJ    CAK    CAI    CAL        0.000    0.000   0
 4AA      CONST_5  CAK    CAI    NAA    HAA1      -5.837    0.000   0
 4AA      CONST_6  CAK    CAI    CAL    CAH      180.000    0.000   0
 4AA      CONST_7  CAI    CAL    CAG    CAF        0.000    0.000   0
 4AA      var_2    CAI    CAL    CAH    OAC        5.381   20.000   1
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
 4AA      plan-1    CAH       0.020
 4AA      plan-1    OAB       0.020
 4AA      plan-1    OAC       0.020
 4AA      plan-1    CAL       0.020
 4AA      plan-2    CAL       0.020
 4AA      plan-2    CAH       0.020
 4AA      plan-2    CAG       0.020
 4AA      plan-2    CAI       0.020
 4AA      plan-2    CAF       0.020
 4AA      plan-2    CAJ       0.020
 4AA      plan-2    CAK       0.020
 4AA      plan-2    HAG       0.020
 4AA      plan-2    HAF       0.020
 4AA      plan-2    CLAE      0.020
 4AA      plan-2    OAD       0.020
 4AA      plan-2    NAA       0.020
 4AA      plan-2    HAA2      0.020
 4AA      plan-2    HAA1      0.020
 4AA      plan-3    NAA       0.020
 4AA      plan-3    CAI       0.020
 4AA      plan-3    HAA1      0.020
 4AA      plan-3    HAA2      0.020
# ------------------------------------------------------
