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
5IQ      5IQ 'ISOQUINOLIN-5-AMINE                 ' non-polymer        19  11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_5IQ
#
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
 5IQ           NAJ    N    NH2       0.000      0.000    0.000    0.000
 5IQ           HAJ1   H    H         0.000      0.933   -0.406    0.005
 5IQ           HAJ2   H    H         0.000     -0.090    1.013   -0.004
 5IQ           CAE    C    CR6       0.000     -1.130   -0.815    0.000
 5IQ           CAB    C    CR66      0.000     -2.418   -0.247    0.005
 5IQ           CAI    C    CR16      0.000     -1.000   -2.189    0.001
 5IQ           HAI    H    H         0.000     -0.012   -2.633    0.002
 5IQ           CAG    C    CR16      0.000     -2.123   -3.011    0.001
 5IQ           HAG    H    H         0.000     -1.995   -4.086    0.001
 5IQ           CAC    C    CR16      0.000     -3.380   -2.487    0.001
 5IQ           HAC    H    H         0.000     -4.242   -3.143    0.000
 5IQ           CAA    C    CR66      0.000     -3.556   -1.095    0.000
 5IQ           CAD    C    CR16      0.000     -4.832   -0.506    0.000
 5IQ           HAD    H    H         0.000     -5.717   -1.130    0.000
 5IQ           NAH    N    NRD6      0.000     -4.949    0.801   -0.002
 5IQ           CAK    C    CR16      0.000     -3.901    1.616   -0.001
 5IQ           HAK    H    H         0.000     -4.067    2.686   -0.003
 5IQ           CAF    C    CR16      0.000     -2.623    1.143    0.000
 5IQ           HAF    H    H         0.000     -1.782    1.825   -0.003
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
 5IQ      NAJ    n/a    CAE    START
 5IQ      HAJ1   NAJ    .      .
 5IQ      HAJ2   NAJ    .      .
 5IQ      CAE    NAJ    CAI    .
 5IQ      CAB    CAE    .      .
 5IQ      CAI    CAE    CAG    .
 5IQ      HAI    CAI    .      .
 5IQ      CAG    CAI    CAC    .
 5IQ      HAG    CAG    .      .
 5IQ      CAC    CAG    CAA    .
 5IQ      HAC    CAC    .      .
 5IQ      CAA    CAC    CAD    .
 5IQ      CAD    CAA    NAH    .
 5IQ      HAD    CAD    .      .
 5IQ      NAH    CAD    CAK    .
 5IQ      CAK    NAH    CAF    .
 5IQ      HAK    CAK    .      .
 5IQ      CAF    CAK    HAF    .
 5IQ      HAF    CAF    .      END
 5IQ      CAB    CAF    .    ADD
 5IQ      CAB    CAA    .    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
 5IQ      CAB    CAF       single      1.390    0.020
 5IQ      CAB    CAA       double      1.490    0.020
 5IQ      CAB    CAE       single      1.490    0.020
 5IQ      CAF    CAK       double      1.390    0.020
 5IQ      HAF    CAF       single      1.083    0.020
 5IQ      CAK    NAH       single      1.337    0.020
 5IQ      HAK    CAK       single      1.083    0.020
 5IQ      NAH    CAD       double      1.337    0.020
 5IQ      CAD    CAA       single      1.390    0.020
 5IQ      HAD    CAD       single      1.083    0.020
 5IQ      CAA    CAC       single      1.390    0.020
 5IQ      CAC    CAG       double      1.390    0.020
 5IQ      HAC    CAC       single      1.083    0.020
 5IQ      CAG    CAI       single      1.390    0.020
 5IQ      HAG    CAG       single      1.083    0.020
 5IQ      CAI    CAE       double      1.390    0.020
 5IQ      HAI    CAI       single      1.083    0.020
 5IQ      CAE    NAJ       single      1.355    0.020
 5IQ      HAJ1   NAJ       single      1.010    0.020
 5IQ      HAJ2   NAJ       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
 5IQ      HAJ1   NAJ    HAJ2    120.000    3.000
 5IQ      HAJ1   NAJ    CAE     120.000    3.000
 5IQ      HAJ2   NAJ    CAE     120.000    3.000
 5IQ      NAJ    CAE    CAB     120.000    3.000
 5IQ      NAJ    CAE    CAI     120.000    3.000
 5IQ      CAB    CAE    CAI     120.000    3.000
 5IQ      CAE    CAB    CAF     120.000    3.000
 5IQ      CAE    CAB    CAA     120.000    3.000
 5IQ      CAF    CAB    CAA     120.000    3.000
 5IQ      CAE    CAI    HAI     120.000    3.000
 5IQ      CAE    CAI    CAG     120.000    3.000
 5IQ      HAI    CAI    CAG     120.000    3.000
 5IQ      CAI    CAG    HAG     120.000    3.000
 5IQ      CAI    CAG    CAC     120.000    3.000
 5IQ      HAG    CAG    CAC     120.000    3.000
 5IQ      CAG    CAC    HAC     120.000    3.000
 5IQ      CAG    CAC    CAA     120.000    3.000
 5IQ      HAC    CAC    CAA     120.000    3.000
 5IQ      CAC    CAA    CAD     120.000    3.000
 5IQ      CAC    CAA    CAB     120.000    3.000
 5IQ      CAD    CAA    CAB     120.000    3.000
 5IQ      CAA    CAD    HAD     120.000    3.000
 5IQ      CAA    CAD    NAH     120.000    3.000
 5IQ      HAD    CAD    NAH     120.000    3.000
 5IQ      CAD    NAH    CAK     120.000    3.000
 5IQ      NAH    CAK    HAK     120.000    3.000
 5IQ      NAH    CAK    CAF     120.000    3.000
 5IQ      HAK    CAK    CAF     120.000    3.000
 5IQ      CAK    CAF    HAF     120.000    3.000
 5IQ      CAK    CAF    CAB     120.000    3.000
 5IQ      HAF    CAF    CAB     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
 5IQ      CONST_1  HAJ2   NAJ    CAE    CAI      179.775    0.000   0
 5IQ      CONST_2  NAJ    CAE    CAB    CAF        0.000    0.000   0
 5IQ      CONST_3  CAE    CAB    CAF    CAK      180.000    0.000   0
 5IQ      CONST_4  CAE    CAB    CAA    CAC        0.000    0.000   0
 5IQ      CONST_5  NAJ    CAE    CAI    CAG      180.000    0.000   0
 5IQ      CONST_6  CAE    CAI    CAG    CAC        0.000    0.000   0
 5IQ      CONST_7  CAI    CAG    CAC    CAA        0.000    0.000   0
 5IQ      CONST_8  CAG    CAC    CAA    CAD      180.000    0.000   0
 5IQ      CONST_9  CAC    CAA    CAD    NAH      180.000    0.000   0
 5IQ      CONST_10 CAA    CAD    NAH    CAK        0.000    0.000   0
 5IQ      CONST_11 CAD    NAH    CAK    CAF        0.000    0.000   0
 5IQ      CONST_12 NAH    CAK    CAF    CAB        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
 5IQ      plan-1    CAB       0.020
 5IQ      plan-1    CAF       0.020
 5IQ      plan-1    CAA       0.020
 5IQ      plan-1    CAE       0.020
 5IQ      plan-1    CAC       0.020
 5IQ      plan-1    CAG       0.020
 5IQ      plan-1    CAI       0.020
 5IQ      plan-1    CAK       0.020
 5IQ      plan-1    HAF       0.020
 5IQ      plan-1    NAH       0.020
 5IQ      plan-1    CAD       0.020
 5IQ      plan-1    HAK       0.020
 5IQ      plan-1    HAD       0.020
 5IQ      plan-1    HAC       0.020
 5IQ      plan-1    HAG       0.020
 5IQ      plan-1    HAI       0.020
 5IQ      plan-1    NAJ       0.020
 5IQ      plan-1    HAJ1      0.020
 5IQ      plan-1    HAJ2      0.020
 5IQ      plan-2    NAJ       0.020
 5IQ      plan-2    CAE       0.020
 5IQ      plan-2    HAJ1      0.020
 5IQ      plan-2    HAJ2      0.020
# ------------------------------------------------------
