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
RXA      RXA 'isoquinoline-1,3,4(2H)-trione       ' non-polymer        18  13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_RXA
#
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
 RXA           OAB    O    O         0.000      0.000    0.000    0.000
 RXA           CAJ    C    CR6       0.000     -1.208   -0.121   -0.001
 RXA           NAH    N    NR16      0.000     -1.978    0.979    0.003
 RXA           HNAH   H    H         0.000     -1.514    1.910    0.009
 RXA           CAL    C    CR66      0.000     -1.799   -1.473   -0.009
 RXA           CAF    C    CR16      0.000     -0.997   -2.608   -0.014
 RXA           HAF    H    H         0.000      0.081   -2.512   -0.016
 RXA           CAD    C    CR16      0.000     -1.584   -3.863   -0.016
 RXA           HAD    H    H         0.000     -0.958   -4.747   -0.020
 RXA           CAE    C    CR16      0.000     -2.961   -3.999   -0.013
 RXA           HAE    H    H         0.000     -3.403   -4.987   -0.015
 RXA           CAG    C    CR16      0.000     -3.776   -2.880   -0.007
 RXA           HAG    H    H         0.000     -4.854   -2.991   -0.004
 RXA           CAM    C    CR66      0.000     -3.203   -1.614   -0.005
 RXA           CAK    C    CR6       0.000     -4.027   -0.389    0.000
 RXA           OAC    O    O         0.000     -5.239   -0.450    0.003
 RXA           CAI    C    CR6       0.000     -3.320    0.931    0.002
 RXA           OAA    O    O         0.000     -3.962    1.960    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
 RXA      OAB    n/a    CAJ    START
 RXA      CAJ    OAB    CAL    .
 RXA      NAH    CAJ    HNAH   .
 RXA      HNAH   NAH    .      .
 RXA      CAL    CAJ    CAF    .
 RXA      CAF    CAL    CAD    .
 RXA      HAF    CAF    .      .
 RXA      CAD    CAF    CAE    .
 RXA      HAD    CAD    .      .
 RXA      CAE    CAD    CAG    .
 RXA      HAE    CAE    .      .
 RXA      CAG    CAE    CAM    .
 RXA      HAG    CAG    .      .
 RXA      CAM    CAG    CAK    .
 RXA      CAK    CAM    CAI    .
 RXA      OAC    CAK    .      .
 RXA      CAI    CAK    OAA    .
 RXA      OAA    CAI    .      END
 RXA      CAI    NAH    .    ADD
 RXA      CAM    CAL    .    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
 RXA      OAA    CAI       double      1.250    0.020
 RXA      CAI    NAH       single      1.337    0.020
 RXA      CAI    CAK       single      1.487    0.020
 RXA      NAH    CAJ       single      1.337    0.020
 RXA      OAC    CAK       double      1.250    0.020
 RXA      CAK    CAM       single      1.490    0.020
 RXA      CAM    CAL       double      1.490    0.020
 RXA      CAM    CAG       single      1.390    0.020
 RXA      CAF    CAL       single      1.390    0.020
 RXA      CAL    CAJ       single      1.490    0.020
 RXA      CAD    CAF       double      1.390    0.020
 RXA      CAJ    OAB       double      1.250    0.020
 RXA      CAG    CAE       double      1.390    0.020
 RXA      CAE    CAD       single      1.390    0.020
 RXA      HNAH   NAH       single      1.040    0.020
 RXA      HAF    CAF       single      1.083    0.020
 RXA      HAG    CAG       single      1.083    0.020
 RXA      HAE    CAE       single      1.083    0.020
 RXA      HAD    CAD       single      1.083    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
 RXA      OAB    CAJ    NAH     120.000    3.000
 RXA      OAB    CAJ    CAL     120.000    3.000
 RXA      NAH    CAJ    CAL     120.000    3.000
 RXA      CAJ    NAH    HNAH    120.000    3.000
 RXA      CAJ    NAH    CAI     120.000    3.000
 RXA      HNAH   NAH    CAI     120.000    3.000
 RXA      CAJ    CAL    CAF     120.000    3.000
 RXA      CAJ    CAL    CAM     120.000    3.000
 RXA      CAF    CAL    CAM     120.000    3.000
 RXA      CAL    CAF    HAF     120.000    3.000
 RXA      CAL    CAF    CAD     120.000    3.000
 RXA      HAF    CAF    CAD     120.000    3.000
 RXA      CAF    CAD    HAD     120.000    3.000
 RXA      CAF    CAD    CAE     120.000    3.000
 RXA      HAD    CAD    CAE     120.000    3.000
 RXA      CAD    CAE    HAE     120.000    3.000
 RXA      CAD    CAE    CAG     120.000    3.000
 RXA      HAE    CAE    CAG     120.000    3.000
 RXA      CAE    CAG    HAG     120.000    3.000
 RXA      CAE    CAG    CAM     120.000    3.000
 RXA      HAG    CAG    CAM     120.000    3.000
 RXA      CAG    CAM    CAK     120.000    3.000
 RXA      CAG    CAM    CAL     120.000    3.000
 RXA      CAK    CAM    CAL     120.000    3.000
 RXA      CAM    CAK    OAC     120.000    3.000
 RXA      CAM    CAK    CAI     120.000    3.000
 RXA      OAC    CAK    CAI     120.000    3.000
 RXA      CAK    CAI    OAA     120.000    3.000
 RXA      CAK    CAI    NAH     120.000    3.000
 RXA      OAA    CAI    NAH     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
 RXA      CONST_1  OAB    CAJ    NAH    CAI      180.000    0.000   0
 RXA      CONST_2  OAB    CAJ    CAL    CAF        0.000    0.000   0
 RXA      CONST_3  CAJ    CAL    CAF    CAD      180.000    0.000   0
 RXA      CONST_4  CAL    CAF    CAD    CAE        0.000    0.000   0
 RXA      CONST_5  CAF    CAD    CAE    CAG        0.000    0.000   0
 RXA      CONST_6  CAD    CAE    CAG    CAM        0.000    0.000   0
 RXA      CONST_7  CAE    CAG    CAM    CAK      180.000    0.000   0
 RXA      CONST_8  CAG    CAM    CAL    CAJ      180.000    0.000   0
 RXA      CONST_9  CAG    CAM    CAK    CAI      180.000    0.000   0
 RXA      CONST_10 CAM    CAK    CAI    OAA      180.000    0.000   0
 RXA      CONST_11 CAK    CAI    NAH    CAJ        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
 RXA      plan-1    CAI       0.020
 RXA      plan-1    OAA       0.020
 RXA      plan-1    NAH       0.020
 RXA      plan-1    CAK       0.020
 RXA      plan-1    CAJ       0.020
 RXA      plan-1    HNAH      0.020
 RXA      plan-1    OAC       0.020
 RXA      plan-1    CAM       0.020
 RXA      plan-1    CAL       0.020
 RXA      plan-1    CAG       0.020
 RXA      plan-1    CAF       0.020
 RXA      plan-1    CAE       0.020
 RXA      plan-1    CAD       0.020
 RXA      plan-1    HAF       0.020
 RXA      plan-1    OAB       0.020
 RXA      plan-1    HAG       0.020
 RXA      plan-1    HAE       0.020
 RXA      plan-1    HAD       0.020
# ------------------------------------------------------
