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
0IN      0IN '7-(pyridin-3-ylmethyl)quinolin-8-ol ' non-polymer        30  18 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_0IN
#
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
 0IN           OAO    O    OH1       0.000      0.000    0.000    0.000
 0IN           HOAO   H    H         0.000      0.692   -0.450    0.503
 0IN           CAG    C    CR6       0.000     -0.817   -0.923   -0.573
 0IN           CAH    C    CR66      0.000     -0.533   -1.418   -1.863
 0IN           CAM    C    CR66      0.000     -1.400   -2.379   -2.437
 0IN           CAT    C    CR16      0.000     -1.116   -2.872   -3.724
 0IN           HAT    H    H         0.000     -1.758   -3.607   -4.193
 0IN           CAV    C    CR16      0.000     -0.006   -2.399   -4.365
 0IN           HAV    H    H         0.000      0.242   -2.758   -5.356
 0IN           CAQ    C    CR16      0.000      0.805   -1.453   -3.743
 0IN           HAQ    H    H         0.000      1.681   -1.086   -4.263
 0IN           NAK    N    NRD6      0.000      0.536   -0.996   -2.544
 0IN           CAN    C    CR16      0.000     -2.519   -2.825   -1.714
 0IN           HAN    H    H         0.000     -3.185   -3.563   -2.144
 0IN           CAI    C    CR16      0.000     -2.762   -2.325   -0.471
 0IN           HAI    H    H         0.000     -3.626   -2.672    0.084
 0IN           CAE    C    CR6       0.000     -1.917   -1.376    0.097
 0IN           CAF    C    CH2       0.000     -2.218   -0.845    1.475
 0IN           HAF    H    H         0.000     -1.281   -0.662    2.006
 0IN           HAFA   H    H         0.000     -2.810   -1.579    2.025
 0IN           CAJ    C    CR6       0.000     -2.992    0.443    1.359
 0IN           CAR    C    CR16      0.000     -2.327    1.658    1.298
 0IN           HAR    H    H         0.000     -1.245    1.701    1.332
 0IN           CAU    C    CR16      0.000     -3.079    2.818    1.192
 0IN           HAU    H    H         0.000     -2.593    3.785    1.141
 0IN           CAS    C    CR16      0.000     -4.458    2.725    1.151
 0IN           HAS    H    H         0.000     -5.053    3.625    1.063
 0IN           NAL    N    NRD6      0.000     -5.056    1.551    1.218
 0IN           CAP    C    CR16      0.000     -4.372    0.428    1.319
 0IN           HAP    H    H         0.000     -4.899   -0.517    1.370
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
 0IN      OAO    n/a    CAG    START
 0IN      HOAO   OAO    .      .
 0IN      CAG    OAO    CAH    .
 0IN      CAH    CAG    CAM    .
 0IN      CAM    CAH    CAN    .
 0IN      CAT    CAM    CAV    .
 0IN      HAT    CAT    .      .
 0IN      CAV    CAT    CAQ    .
 0IN      HAV    CAV    .      .
 0IN      CAQ    CAV    NAK    .
 0IN      HAQ    CAQ    .      .
 0IN      NAK    CAQ    .      .
 0IN      CAN    CAM    CAI    .
 0IN      HAN    CAN    .      .
 0IN      CAI    CAN    CAE    .
 0IN      HAI    CAI    .      .
 0IN      CAE    CAI    CAF    .
 0IN      CAF    CAE    CAJ    .
 0IN      HAF    CAF    .      .
 0IN      HAFA   CAF    .      .
 0IN      CAJ    CAF    CAR    .
 0IN      CAR    CAJ    CAU    .
 0IN      HAR    CAR    .      .
 0IN      CAU    CAR    CAS    .
 0IN      HAU    CAU    .      .
 0IN      CAS    CAU    NAL    .
 0IN      HAS    CAS    .      .
 0IN      NAL    CAS    CAP    .
 0IN      CAP    NAL    HAP    .
 0IN      HAP    CAP    .      END
 0IN      CAE    CAG    .    ADD
 0IN      CAH    NAK    .    ADD
 0IN      CAJ    CAP    .    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
 0IN      CAF    CAE       single      1.511    0.020
 0IN      CAE    CAG       double      1.487    0.020
 0IN      CAE    CAI       single      1.390    0.020
 0IN      CAJ    CAF       single      1.511    0.020
 0IN      CAH    CAG       single      1.490    0.020
 0IN      CAG    OAO       single      1.362    0.020
 0IN      CAH    NAK       double      1.350    0.020
 0IN      CAM    CAH       single      1.490    0.020
 0IN      CAI    CAN       double      1.390    0.020
 0IN      CAJ    CAP       double      1.390    0.020
 0IN      CAR    CAJ       single      1.390    0.020
 0IN      NAK    CAQ       single      1.337    0.020
 0IN      CAP    NAL       single      1.337    0.020
 0IN      NAL    CAS       double      1.337    0.020
 0IN      CAN    CAM       single      1.390    0.020
 0IN      CAT    CAM       double      1.390    0.020
 0IN      CAQ    CAV       double      1.390    0.020
 0IN      CAU    CAR       double      1.390    0.020
 0IN      CAS    CAU       single      1.390    0.020
 0IN      CAV    CAT       single      1.390    0.020
 0IN      HAF    CAF       single      1.092    0.020
 0IN      HAFA   CAF       single      1.092    0.020
 0IN      HAI    CAI       single      1.083    0.020
 0IN      HAN    CAN       single      1.083    0.020
 0IN      HOAO   OAO       single      0.967    0.020
 0IN      HAP    CAP       single      1.083    0.020
 0IN      HAQ    CAQ       single      1.083    0.020
 0IN      HAR    CAR       single      1.083    0.020
 0IN      HAS    CAS       single      1.083    0.020
 0IN      HAT    CAT       single      1.083    0.020
 0IN      HAU    CAU       single      1.083    0.020
 0IN      HAV    CAV       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
 0IN      HOAO   OAO    CAG     109.470    3.000
 0IN      OAO    CAG    CAH     120.000    3.000
 0IN      OAO    CAG    CAE     120.000    3.000
 0IN      CAH    CAG    CAE     120.000    3.000
 0IN      CAG    CAH    CAM     120.000    3.000
 0IN      CAG    CAH    NAK     120.000    3.000
 0IN      CAM    CAH    NAK     120.000    3.000
 0IN      CAH    CAM    CAT     120.000    3.000
 0IN      CAH    CAM    CAN     120.000    3.000
 0IN      CAT    CAM    CAN     120.000    3.000
 0IN      CAM    CAT    HAT     120.000    3.000
 0IN      CAM    CAT    CAV     120.000    3.000
 0IN      HAT    CAT    CAV     120.000    3.000
 0IN      CAT    CAV    HAV     120.000    3.000
 0IN      CAT    CAV    CAQ     120.000    3.000
 0IN      HAV    CAV    CAQ     120.000    3.000
 0IN      CAV    CAQ    HAQ     120.000    3.000
 0IN      CAV    CAQ    NAK     120.000    3.000
 0IN      HAQ    CAQ    NAK     120.000    3.000
 0IN      CAQ    NAK    CAH     120.000    3.000
 0IN      CAM    CAN    HAN     120.000    3.000
 0IN      CAM    CAN    CAI     120.000    3.000
 0IN      HAN    CAN    CAI     120.000    3.000
 0IN      CAN    CAI    HAI     120.000    3.000
 0IN      CAN    CAI    CAE     120.000    3.000
 0IN      HAI    CAI    CAE     120.000    3.000
 0IN      CAI    CAE    CAF     120.000    3.000
 0IN      CAI    CAE    CAG     120.000    3.000
 0IN      CAF    CAE    CAG     120.000    3.000
 0IN      CAE    CAF    HAF     109.470    3.000
 0IN      CAE    CAF    HAFA    109.470    3.000
 0IN      CAE    CAF    CAJ     109.470    3.000
 0IN      HAF    CAF    HAFA    107.900    3.000
 0IN      HAF    CAF    CAJ     109.470    3.000
 0IN      HAFA   CAF    CAJ     109.470    3.000
 0IN      CAF    CAJ    CAR     120.000    3.000
 0IN      CAF    CAJ    CAP     120.000    3.000
 0IN      CAR    CAJ    CAP     120.000    3.000
 0IN      CAJ    CAR    HAR     120.000    3.000
 0IN      CAJ    CAR    CAU     120.000    3.000
 0IN      HAR    CAR    CAU     120.000    3.000
 0IN      CAR    CAU    HAU     120.000    3.000
 0IN      CAR    CAU    CAS     120.000    3.000
 0IN      HAU    CAU    CAS     120.000    3.000
 0IN      CAU    CAS    HAS     120.000    3.000
 0IN      CAU    CAS    NAL     120.000    3.000
 0IN      HAS    CAS    NAL     120.000    3.000
 0IN      CAS    NAL    CAP     120.000    3.000
 0IN      NAL    CAP    HAP     120.000    3.000
 0IN      NAL    CAP    CAJ     120.000    3.000
 0IN      HAP    CAP    CAJ     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
 0IN      var_1    HOAO   OAO    CAG    CAH      -90.051   20.000   1
 0IN      CONST_1  OAO    CAG    CAH    CAM      180.000    0.000   0
 0IN      CONST_2  CAG    CAH    NAK    CAQ      180.000    0.000   0
 0IN      CONST_3  CAG    CAH    CAM    CAN        0.000    0.000   0
 0IN      CONST_4  CAH    CAM    CAT    CAV        0.000    0.000   0
 0IN      CONST_5  CAM    CAT    CAV    CAQ        0.000    0.000   0
 0IN      CONST_6  CAT    CAV    CAQ    NAK        0.000    0.000   0
 0IN      CONST_7  CAV    CAQ    NAK    CAH        0.000    0.000   0
 0IN      CONST_8  CAH    CAM    CAN    CAI        0.000    0.000   0
 0IN      CONST_9  CAM    CAN    CAI    CAE        0.000    0.000   0
 0IN      CONST_10 CAN    CAI    CAE    CAF      180.000    0.000   0
 0IN      CONST_11 CAI    CAE    CAG    OAO      180.000    0.000   0
 0IN      var_2    CAI    CAE    CAF    CAJ      -95.304   20.000   2
 0IN      var_3    CAE    CAF    CAJ    CAR      -90.259   20.000   2
 0IN      CONST_12 CAF    CAJ    CAP    NAL      180.000    0.000   0
 0IN      CONST_13 CAF    CAJ    CAR    CAU      180.000    0.000   0
 0IN      CONST_14 CAJ    CAR    CAU    CAS        0.000    0.000   0
 0IN      CONST_15 CAR    CAU    CAS    NAL        0.000    0.000   0
 0IN      CONST_16 CAU    CAS    NAL    CAP        0.000    0.000   0
 0IN      CONST_17 CAS    NAL    CAP    CAJ        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
 0IN      plan-1    CAE       0.020
 0IN      plan-1    CAF       0.020
 0IN      plan-1    CAG       0.020
 0IN      plan-1    CAI       0.020
 0IN      plan-1    CAN       0.020
 0IN      plan-1    CAH       0.020
 0IN      plan-1    OAO       0.020
 0IN      plan-1    NAK       0.020
 0IN      plan-1    CAM       0.020
 0IN      plan-1    CAQ       0.020
 0IN      plan-1    CAT       0.020
 0IN      plan-1    CAV       0.020
 0IN      plan-1    HAI       0.020
 0IN      plan-1    HAN       0.020
 0IN      plan-1    HAQ       0.020
 0IN      plan-1    HAT       0.020
 0IN      plan-1    HAV       0.020
 0IN      plan-2    CAJ       0.020
 0IN      plan-2    CAF       0.020
 0IN      plan-2    CAP       0.020
 0IN      plan-2    CAR       0.020
 0IN      plan-2    NAL       0.020
 0IN      plan-2    CAS       0.020
 0IN      plan-2    CAU       0.020
 0IN      plan-2    HAP       0.020
 0IN      plan-2    HAR       0.020
 0IN      plan-2    HAS       0.020
 0IN      plan-2    HAU       0.020
# ------------------------------------------------------
