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
HQI      HQI 'N-(8-hydroxyquinolin-5-yl)acetamide ' non-polymer        25  15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_HQI
#
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
 HQI           OAB    O    O         0.000      0.000    0.000    0.000
 HQI           CAK    C    C         0.000     -0.583   -0.949    0.481
 HQI           CAA    C    CH3       0.000      0.199   -2.118    1.025
 HQI           HAAB   H    H         0.000      1.137   -1.781    1.385
 HQI           HAAA   H    H         0.000     -0.341   -2.568    1.818
 HQI           HAA    H    H         0.000      0.353   -2.830    0.256
 HQI           N1     N    NH1       0.000     -1.930   -0.958    0.531
 HQI           HN1    H    H         0.000     -2.418   -1.781    0.854
 HQI           CAM    C    CR6       0.000     -2.651    0.172    0.135
 HQI           CAG    C    CR16      0.000     -2.068    1.420    0.185
 HQI           HAG    H    H         0.000     -1.047    1.521    0.533
 HQI           CAN    C    CR66      0.000     -3.979    0.042   -0.320
 HQI           CAH    C    CR16      0.000     -4.610   -1.214   -0.384
 HQI           HAH    H    H         0.000     -4.087   -2.114   -0.085
 HQI           CAD    C    CR16      0.000     -5.899   -1.267   -0.834
 HQI           HAD    H    H         0.000     -6.412   -2.218   -0.897
 HQI           CAE    C    CR16      0.000     -6.551   -0.095   -1.211
 HQI           HAE    H    H         0.000     -7.573   -0.151   -1.565
 HQI           CAO    C    CR66      0.000     -4.701    1.193   -0.719
 HQI           N2     N    NRD6      0.000     -5.961    1.073   -1.149
 HQI           CAL    C    CR6       0.000     -4.073    2.455   -0.655
 HQI           CAF    C    CR16      0.000     -2.776    2.551   -0.207
 HQI           HAF    H    H         0.000     -2.299    3.522   -0.160
 HQI           OAC    O    OH1       0.000     -4.749    3.571   -1.034
 HQI           HOAC   H    H         0.000     -4.606    3.729   -1.977
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
 HQI      OAB    n/a    CAK    START
 HQI      CAK    OAB    N1     .
 HQI      CAA    CAK    HAA    .
 HQI      HAAB   CAA    .      .
 HQI      HAAA   CAA    .      .
 HQI      HAA    CAA    .      .
 HQI      N1     CAK    CAM    .
 HQI      HN1    N1     .      .
 HQI      CAM    N1     CAN    .
 HQI      CAG    CAM    HAG    .
 HQI      HAG    CAG    .      .
 HQI      CAN    CAM    CAO    .
 HQI      CAH    CAN    CAD    .
 HQI      HAH    CAH    .      .
 HQI      CAD    CAH    CAE    .
 HQI      HAD    CAD    .      .
 HQI      CAE    CAD    HAE    .
 HQI      HAE    CAE    .      .
 HQI      CAO    CAN    CAL    .
 HQI      N2     CAO    .      .
 HQI      CAL    CAO    OAC    .
 HQI      CAF    CAL    HAF    .
 HQI      HAF    CAF    .      .
 HQI      OAC    CAL    HOAC   .
 HQI      HOAC   OAC    .      END
 HQI      N2     CAE    .    ADD
 HQI      CAF    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
 HQI      N1     CAK       single      1.330    0.020
 HQI      CAM    N1        single      1.350    0.020
 HQI      N2     CAE       double      1.337    0.020
 HQI      N2     CAO       single      1.350    0.020
 HQI      CAA    CAK       single      1.500    0.020
 HQI      CAK    OAB       double      1.220    0.020
 HQI      OAC    CAL       single      1.362    0.020
 HQI      CAE    CAD       single      1.390    0.020
 HQI      CAD    CAH       double      1.390    0.020
 HQI      CAF    CAG       double      1.390    0.020
 HQI      CAF    CAL       single      1.390    0.020
 HQI      CAG    CAM       single      1.390    0.020
 HQI      CAH    CAN       single      1.390    0.020
 HQI      CAL    CAO       double      1.490    0.020
 HQI      CAN    CAM       double      1.490    0.020
 HQI      CAO    CAN       single      1.490    0.020
 HQI      HN1    N1        single      1.010    0.020
 HQI      HAA    CAA       single      1.059    0.020
 HQI      HAAA   CAA       single      1.059    0.020
 HQI      HAAB   CAA       single      1.059    0.020
 HQI      HOAC   OAC       single      0.967    0.020
 HQI      HAD    CAD       single      1.083    0.020
 HQI      HAE    CAE       single      1.083    0.020
 HQI      HAF    CAF       single      1.083    0.020
 HQI      HAG    CAG       single      1.083    0.020
 HQI      HAH    CAH       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
 HQI      OAB    CAK    CAA     123.000    3.000
 HQI      OAB    CAK    N1      123.000    3.000
 HQI      CAA    CAK    N1      116.500    3.000
 HQI      CAK    CAA    HAAB    109.470    3.000
 HQI      CAK    CAA    HAAA    109.470    3.000
 HQI      CAK    CAA    HAA     109.470    3.000
 HQI      HAAB   CAA    HAAA    109.470    3.000
 HQI      HAAB   CAA    HAA     109.470    3.000
 HQI      HAAA   CAA    HAA     109.470    3.000
 HQI      CAK    N1     HN1     120.000    3.000
 HQI      CAK    N1     CAM     120.000    3.000
 HQI      HN1    N1     CAM     120.000    3.000
 HQI      N1     CAM    CAG     120.000    3.000
 HQI      N1     CAM    CAN     120.000    3.000
 HQI      CAG    CAM    CAN     120.000    3.000
 HQI      CAM    CAG    HAG     120.000    3.000
 HQI      CAM    CAG    CAF     120.000    3.000
 HQI      HAG    CAG    CAF     120.000    3.000
 HQI      CAM    CAN    CAH     120.000    3.000
 HQI      CAM    CAN    CAO     120.000    3.000
 HQI      CAH    CAN    CAO     120.000    3.000
 HQI      CAN    CAH    HAH     120.000    3.000
 HQI      CAN    CAH    CAD     120.000    3.000
 HQI      HAH    CAH    CAD     120.000    3.000
 HQI      CAH    CAD    HAD     120.000    3.000
 HQI      CAH    CAD    CAE     120.000    3.000
 HQI      HAD    CAD    CAE     120.000    3.000
 HQI      CAD    CAE    HAE     120.000    3.000
 HQI      CAD    CAE    N2      120.000    3.000
 HQI      HAE    CAE    N2      120.000    3.000
 HQI      CAN    CAO    N2      120.000    3.000
 HQI      CAN    CAO    CAL     120.000    3.000
 HQI      N2     CAO    CAL     120.000    3.000
 HQI      CAO    N2     CAE     120.000    3.000
 HQI      CAO    CAL    CAF     120.000    3.000
 HQI      CAO    CAL    OAC     120.000    3.000
 HQI      CAF    CAL    OAC     120.000    3.000
 HQI      CAL    CAF    HAF     120.000    3.000
 HQI      CAL    CAF    CAG     120.000    3.000
 HQI      HAF    CAF    CAG     120.000    3.000
 HQI      CAL    OAC    HOAC    109.470    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
 HQI      var_1    OAB    CAK    CAA    HAA      -90.023   20.000   1
 HQI      CONST_1  OAB    CAK    N1     CAM        0.000    0.000   0
 HQI      var_2    CAK    N1     CAM    CAN      155.083   20.000   1
 HQI      CONST_2  N1     CAM    CAG    CAF      180.000    0.000   0
 HQI      CONST_3  N1     CAM    CAN    CAO      180.000    0.000   0
 HQI      CONST_4  CAM    CAN    CAH    CAD      180.000    0.000   0
 HQI      CONST_5  CAN    CAH    CAD    CAE        0.000    0.000   0
 HQI      CONST_6  CAH    CAD    CAE    N2         0.000    0.000   0
 HQI      CONST_7  CAM    CAN    CAO    CAL        0.000    0.000   0
 HQI      CONST_8  CAN    CAO    N2     CAE        0.000    0.000   0
 HQI      CONST_9  CAO    N2     CAE    CAD        0.000    0.000   0
 HQI      CONST_10 CAN    CAO    CAL    OAC      180.000    0.000   0
 HQI      CONST_11 CAO    CAL    CAF    CAG        0.000    0.000   0
 HQI      CONST_12 CAL    CAF    CAG    CAM        0.000    0.000   0
 HQI      var_3    CAO    CAL    OAC    HOAC     -90.088   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
 HQI      plan-1    N1        0.020
 HQI      plan-1    CAK       0.020
 HQI      plan-1    CAM       0.020
 HQI      plan-1    HN1       0.020
 HQI      plan-2    N2        0.020
 HQI      plan-2    CAE       0.020
 HQI      plan-2    CAO       0.020
 HQI      plan-2    CAD       0.020
 HQI      plan-2    CAH       0.020
 HQI      plan-2    HAD       0.020
 HQI      plan-2    HAE       0.020
 HQI      plan-2    CAN       0.020
 HQI      plan-2    HAH       0.020
 HQI      plan-2    CAM       0.020
 HQI      plan-2    CAL       0.020
 HQI      plan-2    CAF       0.020
 HQI      plan-2    CAG       0.020
 HQI      plan-2    HAF       0.020
 HQI      plan-2    HAG       0.020
 HQI      plan-2    OAC       0.020
 HQI      plan-2    N1        0.020
 HQI      plan-2    HN1       0.020
 HQI      plan-3    CAK       0.020
 HQI      plan-3    N1        0.020
 HQI      plan-3    CAA       0.020
 HQI      plan-3    OAB       0.020
 HQI      plan-3    HN1       0.020
# ------------------------------------------------------
