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
HQY      HQY 'quinolin-8-ol                       ' non-polymer        18  11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_HQY
#
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
 HQY           OAA    O    OH1       0.000      0.000    0.000    0.000
 HQY           HOAA   H    H         0.000      0.260    0.199   -0.910
 HQY           CAJ    C    CR6       0.000     -1.097   -0.801   -0.009
 HQY           CAK    C    CR16      0.000     -0.955   -2.159   -0.022
 HQY           HAK    H    H         0.000      0.038   -2.591   -0.027
 HQY           CAG    C    CR16      0.000     -2.068   -2.997   -0.031
 HQY           HAG    H    H         0.000     -1.928   -4.071   -0.043
 HQY           CAM    C    CR66      0.000     -2.389   -0.234   -0.002
 HQY           NAH    N    NRD6      0.000     -2.561    1.090    0.013
 HQY           CAE    C    CR16      0.000     -3.760    1.622    0.020
 HQY           HAE    H    H         0.000     -3.859    2.700    0.033
 HQY           CAL    C    CR66      0.000     -3.516   -1.092   -0.010
 HQY           CAI    C    CR16      0.000     -3.329   -2.485   -0.025
 HQY           HAI    H    H         0.000     -4.186   -3.148   -0.031
 HQY           CAF    C    CR16      0.000     -4.805   -0.525   -0.003
 HQY           HAF    H    H         0.000     -5.688   -1.152   -0.010
 HQY           CAD    C    CR16      0.000     -4.910    0.837    0.012
 HQY           HAD    H    H         0.000     -5.886    1.305    0.019
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
 HQY      OAA    n/a    CAJ    START
 HQY      HOAA   OAA    .      .
 HQY      CAJ    OAA    CAM    .
 HQY      CAK    CAJ    CAG    .
 HQY      HAK    CAK    .      .
 HQY      CAG    CAK    HAG    .
 HQY      HAG    CAG    .      .
 HQY      CAM    CAJ    CAL    .
 HQY      NAH    CAM    CAE    .
 HQY      CAE    NAH    HAE    .
 HQY      HAE    CAE    .      .
 HQY      CAL    CAM    CAF    .
 HQY      CAI    CAL    HAI    .
 HQY      HAI    CAI    .      .
 HQY      CAF    CAL    CAD    .
 HQY      HAF    CAF    .      .
 HQY      CAD    CAF    HAD    .
 HQY      HAD    CAD    .      END
 HQY      CAD    CAE    .    ADD
 HQY      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
 HQY      CAJ    OAA       single      1.362    0.020
 HQY      CAD    CAE       double      1.390    0.020
 HQY      CAD    CAF       single      1.390    0.020
 HQY      CAE    NAH       single      1.337    0.020
 HQY      CAF    CAL       double      1.390    0.020
 HQY      CAG    CAI       double      1.390    0.020
 HQY      CAG    CAK       single      1.390    0.020
 HQY      NAH    CAM       double      1.350    0.020
 HQY      CAI    CAL       single      1.390    0.020
 HQY      CAK    CAJ       double      1.390    0.020
 HQY      CAM    CAJ       single      1.490    0.020
 HQY      CAL    CAM       single      1.490    0.020
 HQY      HOAA   OAA       single      0.967    0.020
 HQY      HAD    CAD       single      1.083    0.020
 HQY      HAE    CAE       single      1.083    0.020
 HQY      HAF    CAF       single      1.083    0.020
 HQY      HAG    CAG       single      1.083    0.020
 HQY      HAI    CAI       single      1.083    0.020
 HQY      HAK    CAK       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
 HQY      HOAA   OAA    CAJ     109.470    3.000
 HQY      OAA    CAJ    CAK     120.000    3.000
 HQY      OAA    CAJ    CAM     120.000    3.000
 HQY      CAK    CAJ    CAM     120.000    3.000
 HQY      CAJ    CAK    HAK     120.000    3.000
 HQY      CAJ    CAK    CAG     120.000    3.000
 HQY      HAK    CAK    CAG     120.000    3.000
 HQY      CAK    CAG    HAG     120.000    3.000
 HQY      CAK    CAG    CAI     120.000    3.000
 HQY      HAG    CAG    CAI     120.000    3.000
 HQY      CAJ    CAM    NAH     120.000    3.000
 HQY      CAJ    CAM    CAL     120.000    3.000
 HQY      NAH    CAM    CAL     120.000    3.000
 HQY      CAM    NAH    CAE     120.000    3.000
 HQY      NAH    CAE    HAE     120.000    3.000
 HQY      NAH    CAE    CAD     120.000    3.000
 HQY      HAE    CAE    CAD     120.000    3.000
 HQY      CAM    CAL    CAI     120.000    3.000
 HQY      CAM    CAL    CAF     120.000    3.000
 HQY      CAI    CAL    CAF     120.000    3.000
 HQY      CAL    CAI    HAI     120.000    3.000
 HQY      CAL    CAI    CAG     120.000    3.000
 HQY      HAI    CAI    CAG     120.000    3.000
 HQY      CAL    CAF    HAF     120.000    3.000
 HQY      CAL    CAF    CAD     120.000    3.000
 HQY      HAF    CAF    CAD     120.000    3.000
 HQY      CAF    CAD    HAD     120.000    3.000
 HQY      CAF    CAD    CAE     120.000    3.000
 HQY      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
 HQY      var_1    HOAA   OAA    CAJ    CAM      -90.071   20.000   1
 HQY      CONST_1  OAA    CAJ    CAK    CAG      180.000    0.000   0
 HQY      CONST_2  CAJ    CAK    CAG    CAI        0.000    0.000   0
 HQY      CONST_3  CAK    CAG    CAI    CAL        0.000    0.000   0
 HQY      CONST_4  OAA    CAJ    CAM    CAL      180.000    0.000   0
 HQY      CONST_5  CAJ    CAM    NAH    CAE      180.000    0.000   0
 HQY      CONST_6  CAM    NAH    CAE    CAD        0.000    0.000   0
 HQY      CONST_7  CAJ    CAM    CAL    CAF      180.000    0.000   0
 HQY      CONST_8  CAM    CAL    CAI    CAG        0.000    0.000   0
 HQY      CONST_9  CAM    CAL    CAF    CAD        0.000    0.000   0
 HQY      CONST_10 CAL    CAF    CAD    CAE        0.000    0.000   0
 HQY      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
 HQY      plan-1    CAD       0.020
 HQY      plan-1    CAE       0.020
 HQY      plan-1    CAF       0.020
 HQY      plan-1    HAD       0.020
 HQY      plan-1    NAH       0.020
 HQY      plan-1    HAE       0.020
 HQY      plan-1    CAL       0.020
 HQY      plan-1    HAF       0.020
 HQY      plan-1    CAM       0.020
 HQY      plan-1    CAI       0.020
 HQY      plan-1    CAJ       0.020
 HQY      plan-1    CAG       0.020
 HQY      plan-1    CAK       0.020
 HQY      plan-1    HAG       0.020
 HQY      plan-1    HAI       0.020
 HQY      plan-1    OAA       0.020
 HQY      plan-1    HAK       0.020
# ------------------------------------------------------
