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
XV1      XV1 '7-(2-fluorobenzyl)quinolin-8-ol     ' non-polymer        31  19 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_XV1
#
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
 XV1           FAS    F    F         0.000      0.000    0.000    0.000
 XV1           CAL    C    CR6       0.000     -0.762   -0.810    0.768
 XV1           CAP    C    CR16      0.000     -0.424   -1.027    2.093
 XV1           HAP    H    H         0.000      0.451   -0.547    2.514
 XV1           CAR    C    CR16      0.000     -1.203   -1.856    2.878
 XV1           HAR    H    H         0.000     -0.942   -2.022    3.915
 XV1           CAN    C    CR16      0.000     -2.317   -2.473    2.338
 XV1           HAN    H    H         0.000     -2.925   -3.125    2.953
 XV1           CAH    C    CR16      0.000     -2.654   -2.258    1.015
 XV1           HAH    H    H         0.000     -3.525   -2.743    0.593
 XV1           CAD    C    CR6       0.000     -1.880   -1.424    0.231
 XV1           CAB    C    CH2       0.000     -2.249   -1.190   -1.212
 XV1           HAB    H    H         0.000     -2.902   -1.995   -1.555
 XV1           HABA   H    H         0.000     -1.343   -1.173   -1.821
 XV1           CAA    C    CR6       0.000     -2.966    0.129   -1.338
 XV1           CAF    C    CR16      0.000     -4.359    0.157   -1.327
 XV1           HAF    H    H         0.000     -4.910   -0.771   -1.227
 XV1           CAJ    C    CR16      0.000     -5.038    1.332   -1.439
 XV1           HAJ    H    H         0.000     -6.121    1.337   -1.429
 XV1           CAI    C    CR66      0.000     -4.327    2.537   -1.569
 XV1           CAE    C    CR66      0.000     -2.910    2.516   -1.588
 XV1           CAC    C    CR6       0.000     -2.242    1.280   -1.469
 XV1           OAK    O    OH1       0.000     -0.884    1.233   -1.483
 XV1           HOAK   H    H         0.000     -0.576    1.128   -2.394
 XV1           CAO    C    CR16      0.000     -4.993    3.771   -1.687
 XV1           HAO    H    H         0.000     -6.075    3.823   -1.677
 XV1           CAQ    C    CR16      0.000     -4.237    4.901   -1.817
 XV1           HAQ    H    H         0.000     -4.718    5.867   -1.911
 XV1           CAM    C    CR16      0.000     -2.847    4.810   -1.828
 XV1           HAM    H    H         0.000     -2.261    5.715   -1.931
 XV1           NAG    N    NRD6      0.000     -2.231    3.659   -1.717
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
 XV1      FAS    n/a    CAL    START
 XV1      CAL    FAS    CAD    .
 XV1      CAP    CAL    CAR    .
 XV1      HAP    CAP    .      .
 XV1      CAR    CAP    CAN    .
 XV1      HAR    CAR    .      .
 XV1      CAN    CAR    CAH    .
 XV1      HAN    CAN    .      .
 XV1      CAH    CAN    HAH    .
 XV1      HAH    CAH    .      .
 XV1      CAD    CAL    CAB    .
 XV1      CAB    CAD    CAA    .
 XV1      HAB    CAB    .      .
 XV1      HABA   CAB    .      .
 XV1      CAA    CAB    CAF    .
 XV1      CAF    CAA    CAJ    .
 XV1      HAF    CAF    .      .
 XV1      CAJ    CAF    CAI    .
 XV1      HAJ    CAJ    .      .
 XV1      CAI    CAJ    CAO    .
 XV1      CAE    CAI    CAC    .
 XV1      CAC    CAE    OAK    .
 XV1      OAK    CAC    HOAK   .
 XV1      HOAK   OAK    .      .
 XV1      CAO    CAI    CAQ    .
 XV1      HAO    CAO    .      .
 XV1      CAQ    CAO    CAM    .
 XV1      HAQ    CAQ    .      .
 XV1      CAM    CAQ    NAG    .
 XV1      HAM    CAM    .      .
 XV1      NAG    CAM    .      END
 XV1      CAA    CAC    .    ADD
 XV1      CAD    CAH    .    ADD
 XV1      CAE    NAG    .    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
 XV1      CAA    CAB       single      1.511    0.020
 XV1      CAA    CAC       double      1.487    0.020
 XV1      CAF    CAA       single      1.390    0.020
 XV1      CAB    CAD       single      1.511    0.020
 XV1      CAC    CAE       single      1.490    0.020
 XV1      OAK    CAC       single      1.362    0.020
 XV1      CAD    CAH       double      1.390    0.020
 XV1      CAD    CAL       single      1.487    0.020
 XV1      CAE    NAG       double      1.350    0.020
 XV1      CAE    CAI       single      1.490    0.020
 XV1      CAJ    CAF       double      1.390    0.020
 XV1      NAG    CAM       single      1.337    0.020
 XV1      CAH    CAN       single      1.390    0.020
 XV1      CAI    CAJ       single      1.390    0.020
 XV1      CAO    CAI       double      1.390    0.020
 XV1      CAP    CAL       double      1.390    0.020
 XV1      CAL    FAS       single      1.345    0.020
 XV1      CAM    CAQ       double      1.390    0.020
 XV1      CAN    CAR       double      1.390    0.020
 XV1      CAQ    CAO       single      1.390    0.020
 XV1      CAR    CAP       single      1.390    0.020
 XV1      HAB    CAB       single      1.092    0.020
 XV1      HABA   CAB       single      1.092    0.020
 XV1      HAF    CAF       single      1.083    0.020
 XV1      HAH    CAH       single      1.083    0.020
 XV1      HAJ    CAJ       single      1.083    0.020
 XV1      HOAK   OAK       single      0.967    0.020
 XV1      HAM    CAM       single      1.083    0.020
 XV1      HAN    CAN       single      1.083    0.020
 XV1      HAO    CAO       single      1.083    0.020
 XV1      HAP    CAP       single      1.083    0.020
 XV1      HAQ    CAQ       single      1.083    0.020
 XV1      HAR    CAR       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
 XV1      FAS    CAL    CAP     120.000    3.000
 XV1      FAS    CAL    CAD     120.000    3.000
 XV1      CAP    CAL    CAD     120.000    3.000
 XV1      CAL    CAP    HAP     120.000    3.000
 XV1      CAL    CAP    CAR     120.000    3.000
 XV1      HAP    CAP    CAR     120.000    3.000
 XV1      CAP    CAR    HAR     120.000    3.000
 XV1      CAP    CAR    CAN     120.000    3.000
 XV1      HAR    CAR    CAN     120.000    3.000
 XV1      CAR    CAN    HAN     120.000    3.000
 XV1      CAR    CAN    CAH     120.000    3.000
 XV1      HAN    CAN    CAH     120.000    3.000
 XV1      CAN    CAH    HAH     120.000    3.000
 XV1      CAN    CAH    CAD     120.000    3.000
 XV1      HAH    CAH    CAD     120.000    3.000
 XV1      CAL    CAD    CAB     120.000    3.000
 XV1      CAL    CAD    CAH     120.000    3.000
 XV1      CAB    CAD    CAH     120.000    3.000
 XV1      CAD    CAB    HAB     109.470    3.000
 XV1      CAD    CAB    HABA    109.470    3.000
 XV1      CAD    CAB    CAA     109.470    3.000
 XV1      HAB    CAB    HABA    107.900    3.000
 XV1      HAB    CAB    CAA     109.470    3.000
 XV1      HABA   CAB    CAA     109.470    3.000
 XV1      CAB    CAA    CAF     120.000    3.000
 XV1      CAB    CAA    CAC     120.000    3.000
 XV1      CAF    CAA    CAC     120.000    3.000
 XV1      CAA    CAF    HAF     120.000    3.000
 XV1      CAA    CAF    CAJ     120.000    3.000
 XV1      HAF    CAF    CAJ     120.000    3.000
 XV1      CAF    CAJ    HAJ     120.000    3.000
 XV1      CAF    CAJ    CAI     120.000    3.000
 XV1      HAJ    CAJ    CAI     120.000    3.000
 XV1      CAJ    CAI    CAE     120.000    3.000
 XV1      CAJ    CAI    CAO     120.000    3.000
 XV1      CAE    CAI    CAO     120.000    3.000
 XV1      CAI    CAE    CAC     120.000    3.000
 XV1      CAI    CAE    NAG     120.000    3.000
 XV1      CAC    CAE    NAG     120.000    3.000
 XV1      CAE    CAC    OAK     120.000    3.000
 XV1      CAE    CAC    CAA     120.000    3.000
 XV1      OAK    CAC    CAA     120.000    3.000
 XV1      CAC    OAK    HOAK    109.470    3.000
 XV1      CAI    CAO    HAO     120.000    3.000
 XV1      CAI    CAO    CAQ     120.000    3.000
 XV1      HAO    CAO    CAQ     120.000    3.000
 XV1      CAO    CAQ    HAQ     120.000    3.000
 XV1      CAO    CAQ    CAM     120.000    3.000
 XV1      HAQ    CAQ    CAM     120.000    3.000
 XV1      CAQ    CAM    HAM     120.000    3.000
 XV1      CAQ    CAM    NAG     120.000    3.000
 XV1      HAM    CAM    NAG     120.000    3.000
 XV1      CAM    NAG    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
 XV1      CONST_1  FAS    CAL    CAP    CAR      180.000    0.000   0
 XV1      CONST_2  CAL    CAP    CAR    CAN        0.000    0.000   0
 XV1      CONST_3  CAP    CAR    CAN    CAH        0.000    0.000   0
 XV1      CONST_4  CAR    CAN    CAH    CAD        0.000    0.000   0
 XV1      CONST_5  FAS    CAL    CAD    CAB        0.000    0.000   0
 XV1      CONST_6  CAL    CAD    CAH    CAN        0.000    0.000   0
 XV1      var_1    CAL    CAD    CAB    CAA      -80.261   20.000   2
 XV1      var_2    CAD    CAB    CAA    CAF      -95.310   20.000   2
 XV1      CONST_7  CAB    CAA    CAC    CAE      180.000    0.000   0
 XV1      CONST_8  CAB    CAA    CAF    CAJ      180.000    0.000   0
 XV1      CONST_9  CAA    CAF    CAJ    CAI        0.000    0.000   0
 XV1      CONST_10 CAF    CAJ    CAI    CAO      180.000    0.000   0
 XV1      CONST_11 CAJ    CAI    CAE    CAC        0.000    0.000   0
 XV1      CONST_12 CAI    CAE    NAG    CAM        0.000    0.000   0
 XV1      CONST_13 CAI    CAE    CAC    OAK      180.000    0.000   0
 XV1      var_3    CAE    CAC    OAK    HOAK     -89.982   20.000   1
 XV1      CONST_14 CAJ    CAI    CAO    CAQ      180.000    0.000   0
 XV1      CONST_15 CAI    CAO    CAQ    CAM        0.000    0.000   0
 XV1      CONST_16 CAO    CAQ    CAM    NAG        0.000    0.000   0
 XV1      CONST_17 CAQ    CAM    NAG    CAE        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
 XV1      plan-1    CAA       0.020
 XV1      plan-1    CAB       0.020
 XV1      plan-1    CAC       0.020
 XV1      plan-1    CAF       0.020
 XV1      plan-1    CAJ       0.020
 XV1      plan-1    CAE       0.020
 XV1      plan-1    OAK       0.020
 XV1      plan-1    NAG       0.020
 XV1      plan-1    CAI       0.020
 XV1      plan-1    CAM       0.020
 XV1      plan-1    CAO       0.020
 XV1      plan-1    CAQ       0.020
 XV1      plan-1    HAF       0.020
 XV1      plan-1    HAJ       0.020
 XV1      plan-1    HAM       0.020
 XV1      plan-1    HAO       0.020
 XV1      plan-1    HAQ       0.020
 XV1      plan-2    CAD       0.020
 XV1      plan-2    CAB       0.020
 XV1      plan-2    CAH       0.020
 XV1      plan-2    CAL       0.020
 XV1      plan-2    CAN       0.020
 XV1      plan-2    CAP       0.020
 XV1      plan-2    CAR       0.020
 XV1      plan-2    HAH       0.020
 XV1      plan-2    FAS       0.020
 XV1      plan-2    HAN       0.020
 XV1      plan-2    HAP       0.020
 XV1      plan-2    HAR       0.020
# ------------------------------------------------------
