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
ES1      ES1 'quinolin-4-ol                       ' non-polymer        18  11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ES1
#
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
 ES1           O01    O    OH1       0.000      0.000    0.000    0.000
 ES1           HO01   H    H         0.000      0.261    0.196   -0.910
 ES1           CAF    C    CR6       0.000     -1.104   -0.786   -0.008
 ES1           CAD    C    CR16      0.000     -0.996   -2.166   -0.023
 ES1           HAD    H    H         0.000     -0.021   -2.636   -0.029
 ES1           CAL    C    CR66      0.000     -2.400   -0.224   -0.002
 ES1           CAI    C    CR16      0.000     -2.592    1.165    0.014
 ES1           HAI    H    H         0.000     -1.740    1.833    0.020
 ES1           CAM    C    CR66      0.000     -3.522   -1.087   -0.009
 ES1           NAH    N    NRD6      0.000     -3.345   -2.412   -0.024
 ES1           CAE    C    CR16      0.000     -2.146   -2.945   -0.030
 ES1           HAE    H    H         0.000     -2.050   -4.024   -0.040
 ES1           CAJ    C    CR16      0.000     -4.812   -0.529   -0.002
 ES1           HAJ    H    H         0.000     -5.683   -1.173   -0.008
 ES1           CAK    C    CR16      0.000     -4.964    0.823    0.011
 ES1           HAK    H    H         0.000     -5.960    1.248    0.015
 ES1           CAG    C    CR16      0.000     -3.858    1.670    0.021
 ES1           HAG    H    H         0.000     -4.006    2.743    0.034
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
 ES1      O01    n/a    CAF    START
 ES1      HO01   O01    .      .
 ES1      CAF    O01    CAL    .
 ES1      CAD    CAF    HAD    .
 ES1      HAD    CAD    .      .
 ES1      CAL    CAF    CAM    .
 ES1      CAI    CAL    HAI    .
 ES1      HAI    CAI    .      .
 ES1      CAM    CAL    CAJ    .
 ES1      NAH    CAM    CAE    .
 ES1      CAE    NAH    HAE    .
 ES1      HAE    CAE    .      .
 ES1      CAJ    CAM    CAK    .
 ES1      HAJ    CAJ    .      .
 ES1      CAK    CAJ    CAG    .
 ES1      HAK    CAK    .      .
 ES1      CAG    CAK    HAG    .
 ES1      HAG    CAG    .      END
 ES1      CAD    CAE    .    ADD
 ES1      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
 ES1      CAF    O01       single      1.362    0.020
 ES1      CAD    CAE       double      1.390    0.020
 ES1      CAD    CAF       single      1.390    0.020
 ES1      CAE    NAH       single      1.337    0.020
 ES1      CAL    CAF       double      1.490    0.020
 ES1      CAG    CAI       double      1.390    0.020
 ES1      CAG    CAK       single      1.390    0.020
 ES1      NAH    CAM       double      1.350    0.020
 ES1      CAI    CAL       single      1.390    0.020
 ES1      CAK    CAJ       double      1.390    0.020
 ES1      CAJ    CAM       single      1.390    0.020
 ES1      CAM    CAL       single      1.490    0.020
 ES1      HO01   O01       single      0.967    0.020
 ES1      HAD    CAD       single      1.083    0.020
 ES1      HAE    CAE       single      1.083    0.020
 ES1      HAG    CAG       single      1.083    0.020
 ES1      HAI    CAI       single      1.083    0.020
 ES1      HAJ    CAJ       single      1.083    0.020
 ES1      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
 ES1      HO01   O01    CAF     109.470    3.000
 ES1      O01    CAF    CAD     120.000    3.000
 ES1      O01    CAF    CAL     120.000    3.000
 ES1      CAD    CAF    CAL     120.000    3.000
 ES1      CAF    CAD    HAD     120.000    3.000
 ES1      CAF    CAD    CAE     120.000    3.000
 ES1      HAD    CAD    CAE     120.000    3.000
 ES1      CAF    CAL    CAI     120.000    3.000
 ES1      CAF    CAL    CAM     120.000    3.000
 ES1      CAI    CAL    CAM     120.000    3.000
 ES1      CAL    CAI    HAI     120.000    3.000
 ES1      CAL    CAI    CAG     120.000    3.000
 ES1      HAI    CAI    CAG     120.000    3.000
 ES1      CAL    CAM    NAH     120.000    3.000
 ES1      CAL    CAM    CAJ     120.000    3.000
 ES1      NAH    CAM    CAJ     120.000    3.000
 ES1      CAM    NAH    CAE     120.000    3.000
 ES1      NAH    CAE    HAE     120.000    3.000
 ES1      NAH    CAE    CAD     120.000    3.000
 ES1      HAE    CAE    CAD     120.000    3.000
 ES1      CAM    CAJ    HAJ     120.000    3.000
 ES1      CAM    CAJ    CAK     120.000    3.000
 ES1      HAJ    CAJ    CAK     120.000    3.000
 ES1      CAJ    CAK    HAK     120.000    3.000
 ES1      CAJ    CAK    CAG     120.000    3.000
 ES1      HAK    CAK    CAG     120.000    3.000
 ES1      CAK    CAG    HAG     120.000    3.000
 ES1      CAK    CAG    CAI     120.000    3.000
 ES1      HAG    CAG    CAI     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
 ES1      var_1    HO01   O01    CAF    CAL      -90.006   20.000   1
 ES1      CONST_1  O01    CAF    CAD    CAE      180.000    0.000   0
 ES1      CONST_2  CAF    CAD    CAE    NAH        0.000    0.000   0
 ES1      CONST_3  O01    CAF    CAL    CAM      180.000    0.000   0
 ES1      CONST_4  CAF    CAL    CAI    CAG      180.000    0.000   0
 ES1      CONST_5  CAF    CAL    CAM    CAJ      180.000    0.000   0
 ES1      CONST_6  CAL    CAM    NAH    CAE        0.000    0.000   0
 ES1      CONST_7  CAM    NAH    CAE    CAD        0.000    0.000   0
 ES1      CONST_8  CAL    CAM    CAJ    CAK        0.000    0.000   0
 ES1      CONST_9  CAM    CAJ    CAK    CAG        0.000    0.000   0
 ES1      CONST_10 CAJ    CAK    CAG    CAI        0.000    0.000   0
 ES1      CONST_11 CAK    CAG    CAI    CAL        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
 ES1      plan-1    CAD       0.020
 ES1      plan-1    CAE       0.020
 ES1      plan-1    CAF       0.020
 ES1      plan-1    HAD       0.020
 ES1      plan-1    NAH       0.020
 ES1      plan-1    HAE       0.020
 ES1      plan-1    O01       0.020
 ES1      plan-1    CAL       0.020
 ES1      plan-1    CAM       0.020
 ES1      plan-1    CAI       0.020
 ES1      plan-1    CAJ       0.020
 ES1      plan-1    CAG       0.020
 ES1      plan-1    CAK       0.020
 ES1      plan-1    HAG       0.020
 ES1      plan-1    HAI       0.020
 ES1      plan-1    HAJ       0.020
 ES1      plan-1    HAK       0.020
# ------------------------------------------------------
