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
CQL      CQL '5-chloro-7-iodoquinolin-8-ol        ' non-polymer        18  13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CQL
#
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
 CQL           IAC    I    I         0.000      0.000    0.000    0.000
 CQL           CAK    C    CR6       0.000     -2.095   -0.030    0.001
 CQL           CAG    C    CR16      0.000     -2.763   -1.252   -0.003
 CQL           HAG    H    H         0.000     -2.193   -2.173   -0.007
 CQL           CAJ    C    CR6       0.000     -2.784    1.149    0.006
 CQL           OAA    O    OH1       0.000     -2.115    2.332    0.010
 CQL           HOAA   H    H         0.000     -1.957    2.615   -0.900
 CQL           CAM    C    CR66      0.000     -4.194    1.134    0.008
 CQL           NAH    N    NRD6      0.000     -4.896    2.270    0.012
 CQL           CAE    C    CR16      0.000     -6.207    2.260    0.013
 CQL           HAE    H    H         0.000     -6.741    3.202    0.016
 CQL           CAL    C    CR66      0.000     -4.868   -0.113    0.003
 CQL           CAI    C    CR6       0.000     -4.124   -1.306   -0.001
 CQL           CLAB   CL   CL        0.000     -4.937   -2.840   -0.007
 CQL           CAF    C    CR16      0.000     -6.275   -0.128    0.005
 CQL           HAF    H    H         0.000     -6.822   -1.062    0.003
 CQL           CAD    C    CR16      0.000     -6.932    1.070    0.010
 CQL           HAD    H    H         0.000     -8.015    1.095    0.011
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
 CQL      IAC    n/a    CAK    START
 CQL      CAK    IAC    CAJ    .
 CQL      CAG    CAK    HAG    .
 CQL      HAG    CAG    .      .
 CQL      CAJ    CAK    CAM    .
 CQL      OAA    CAJ    HOAA   .
 CQL      HOAA   OAA    .      .
 CQL      CAM    CAJ    CAL    .
 CQL      NAH    CAM    CAE    .
 CQL      CAE    NAH    HAE    .
 CQL      HAE    CAE    .      .
 CQL      CAL    CAM    CAF    .
 CQL      CAI    CAL    CLAB   .
 CQL      CLAB   CAI    .      .
 CQL      CAF    CAL    CAD    .
 CQL      HAF    CAF    .      .
 CQL      CAD    CAF    HAD    .
 CQL      HAD    CAD    .      END
 CQL      CAD    CAE    .    ADD
 CQL      CAG    CAI    .    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
 CQL      OAA    CAJ       single      1.362    0.020
 CQL      CLAB   CAI       single      1.795    0.020
 CQL      CAK    IAC       single      2.090    0.020
 CQL      CAD    CAE       double      1.390    0.020
 CQL      CAD    CAF       single      1.390    0.020
 CQL      CAE    NAH       single      1.337    0.020
 CQL      CAF    CAL       double      1.390    0.020
 CQL      CAG    CAI       double      1.390    0.020
 CQL      CAG    CAK       single      1.390    0.020
 CQL      NAH    CAM       double      1.350    0.020
 CQL      CAI    CAL       single      1.490    0.020
 CQL      CAJ    CAK       double      1.487    0.020
 CQL      CAM    CAJ       single      1.490    0.020
 CQL      CAL    CAM       single      1.490    0.020
 CQL      HOAA   OAA       single      0.967    0.020
 CQL      HAD    CAD       single      1.083    0.020
 CQL      HAE    CAE       single      1.083    0.020
 CQL      HAF    CAF       single      1.083    0.020
 CQL      HAG    CAG       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
 CQL      IAC    CAK    CAG     120.000    3.000
 CQL      IAC    CAK    CAJ     120.000    3.000
 CQL      CAG    CAK    CAJ     120.000    3.000
 CQL      CAK    CAG    HAG     120.000    3.000
 CQL      CAK    CAG    CAI     120.000    3.000
 CQL      HAG    CAG    CAI     120.000    3.000
 CQL      CAK    CAJ    OAA     120.000    3.000
 CQL      CAK    CAJ    CAM     120.000    3.000
 CQL      OAA    CAJ    CAM     120.000    3.000
 CQL      CAJ    OAA    HOAA    109.470    3.000
 CQL      CAJ    CAM    NAH     120.000    3.000
 CQL      CAJ    CAM    CAL     120.000    3.000
 CQL      NAH    CAM    CAL     120.000    3.000
 CQL      CAM    NAH    CAE     120.000    3.000
 CQL      NAH    CAE    HAE     120.000    3.000
 CQL      NAH    CAE    CAD     120.000    3.000
 CQL      HAE    CAE    CAD     120.000    3.000
 CQL      CAM    CAL    CAI     120.000    3.000
 CQL      CAM    CAL    CAF     120.000    3.000
 CQL      CAI    CAL    CAF     120.000    3.000
 CQL      CAL    CAI    CLAB    120.000    3.000
 CQL      CAL    CAI    CAG     120.000    3.000
 CQL      CLAB   CAI    CAG     120.000    3.000
 CQL      CAL    CAF    HAF     120.000    3.000
 CQL      CAL    CAF    CAD     120.000    3.000
 CQL      HAF    CAF    CAD     120.000    3.000
 CQL      CAF    CAD    HAD     120.000    3.000
 CQL      CAF    CAD    CAE     120.000    3.000
 CQL      HAD    CAD    CAE     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
 CQL      CONST_1  IAC    CAK    CAG    CAI      180.000    0.000   0
 CQL      CONST_2  CAK    CAG    CAI    CAL        0.000    0.000   0
 CQL      CONST_3  IAC    CAK    CAJ    CAM      180.000    0.000   0
 CQL      var_1    CAK    CAJ    OAA    HOAA      89.984   20.000   1
 CQL      CONST_4  CAK    CAJ    CAM    CAL        0.000    0.000   0
 CQL      CONST_5  CAJ    CAM    NAH    CAE      180.000    0.000   0
 CQL      CONST_6  CAM    NAH    CAE    CAD        0.000    0.000   0
 CQL      CONST_7  CAJ    CAM    CAL    CAF      180.000    0.000   0
 CQL      CONST_8  CAM    CAL    CAI    CLAB     180.000    0.000   0
 CQL      CONST_9  CAM    CAL    CAF    CAD        0.000    0.000   0
 CQL      CONST_10 CAL    CAF    CAD    CAE        0.000    0.000   0
 CQL      CONST_11 CAF    CAD    CAE    NAH        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
 CQL      plan-1    CAD       0.020
 CQL      plan-1    CAE       0.020
 CQL      plan-1    CAF       0.020
 CQL      plan-1    HAD       0.020
 CQL      plan-1    NAH       0.020
 CQL      plan-1    HAE       0.020
 CQL      plan-1    CAL       0.020
 CQL      plan-1    HAF       0.020
 CQL      plan-1    CAM       0.020
 CQL      plan-1    CAI       0.020
 CQL      plan-1    CAJ       0.020
 CQL      plan-1    CAG       0.020
 CQL      plan-1    CAK       0.020
 CQL      plan-1    HAG       0.020
 CQL      plan-1    CLAB      0.020
 CQL      plan-1    OAA       0.020
 CQL      plan-1    IAC       0.020
# ------------------------------------------------------
