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
FQX      FQX '[1,2,5]oxadiazolo[3,4-g]quinoxaline-' non-polymer        20  16 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_FQX
#
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
 FQX           OAC    O    O        -1.000      0.000    0.000    0.000
 FQX           NAP    N    NR5       1.000     -1.064    0.934    0.001
 FQX           OAI    O    O2        0.000     -0.942    2.142    0.002
 FQX           NAF    N    NRD5      0.000     -1.971    2.788    0.002
 FQX           CAL    C    CR56      0.000     -2.994    1.966    0.002
 FQX           CAO    C    CR56      0.000     -2.343    0.632    0.001
 FQX           CAE    C    CR16      0.000     -3.152   -0.516    0.000
 FQX           HAE    H    H         0.000     -2.698   -1.500    0.000
 FQX           CAD    C    CR16      0.000     -4.396    2.033    0.000
 FQX           HAD    H    H         0.000     -4.893    2.995   -0.001
 FQX           CAM    C    CR66      0.000     -5.132    0.882    0.000
 FQX           NAG    N    NR16      0.000     -6.522    0.984   -0.005
 FQX           HNAG   H    H         0.000     -6.972    1.922   -0.014
 FQX           CAJ    C    CR6       0.000     -7.285   -0.126    0.001
 FQX           OAA    O    O         0.000     -8.496   -0.036    0.001
 FQX           CAN    C    CR66      0.000     -4.511   -0.389    0.000
 FQX           NAH    N    NR16      0.000     -5.287   -1.550    0.000
 FQX           HNAH   H    H         0.000     -4.825   -2.482   -0.001
 FQX           CAK    C    CR6       0.000     -6.631   -1.467    0.001
 FQX           OAB    O    O         0.000     -7.305   -2.477   -0.001
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
 FQX      OAC    n/a    NAP    START
 FQX      NAP    OAC    OAI    .
 FQX      OAI    NAP    NAF    .
 FQX      NAF    OAI    CAL    .
 FQX      CAL    NAF    CAD    .
 FQX      CAO    CAL    CAE    .
 FQX      CAE    CAO    HAE    .
 FQX      HAE    CAE    .      .
 FQX      CAD    CAL    CAM    .
 FQX      HAD    CAD    .      .
 FQX      CAM    CAD    CAN    .
 FQX      NAG    CAM    CAJ    .
 FQX      HNAG   NAG    .      .
 FQX      CAJ    NAG    OAA    .
 FQX      OAA    CAJ    .      .
 FQX      CAN    CAM    NAH    .
 FQX      NAH    CAN    CAK    .
 FQX      HNAH   NAH    .      .
 FQX      CAK    NAH    OAB    .
 FQX      OAB    CAK    .      END
 FQX      CAJ    CAK    .    ADD
 FQX      CAN    CAE    .    ADD
 FQX      CAO    NAP    .    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
 FQX      OAB    CAK       double      1.250    0.020
 FQX      OAA    CAJ       double      1.250    0.020
 FQX      CAJ    CAK       single      1.487    0.020
 FQX      CAK    NAH       single      1.337    0.020
 FQX      CAJ    NAG       single      1.337    0.020
 FQX      NAH    CAN       single      1.337    0.020
 FQX      NAG    CAM       single      1.337    0.020
 FQX      CAN    CAM       single      1.490    0.020
 FQX      CAN    CAE       double      1.390    0.020
 FQX      CAM    CAD       double      1.390    0.020
 FQX      CAE    CAO       single      1.390    0.020
 FQX      CAD    CAL       single      1.390    0.020
 FQX      CAO    CAL       single      1.490    0.020
 FQX      CAO    NAP       double      1.337    0.020
 FQX      CAL    NAF       double      1.350    0.020
 FQX      NAP    OAC       single      1.240    0.020
 FQX      OAI    NAP       single      1.335    0.020
 FQX      NAF    OAI       single      1.337    0.020
 FQX      HNAH   NAH       single      1.040    0.020
 FQX      HAE    CAE       single      1.083    0.020
 FQX      HAD    CAD       single      1.083    0.020
 FQX      HNAG   NAG       single      1.040    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
 FQX      OAC    NAP    OAI     108.000    3.000
 FQX      OAC    NAP    CAO     108.000    3.000
 FQX      OAI    NAP    CAO     108.000    3.000
 FQX      NAP    OAI    NAF     120.000    3.000
 FQX      OAI    NAF    CAL     108.000    3.000
 FQX      NAF    CAL    CAO     108.000    3.000
 FQX      NAF    CAL    CAD     132.000    3.000
 FQX      CAO    CAL    CAD     120.000    3.000
 FQX      CAL    CAO    CAE     120.000    3.000
 FQX      CAL    CAO    NAP     108.000    3.000
 FQX      CAE    CAO    NAP     132.000    3.000
 FQX      CAO    CAE    HAE     120.000    3.000
 FQX      CAO    CAE    CAN     120.000    3.000
 FQX      HAE    CAE    CAN     120.000    3.000
 FQX      CAL    CAD    HAD     120.000    3.000
 FQX      CAL    CAD    CAM     120.000    3.000
 FQX      HAD    CAD    CAM     120.000    3.000
 FQX      CAD    CAM    NAG     120.000    3.000
 FQX      CAD    CAM    CAN     120.000    3.000
 FQX      NAG    CAM    CAN     120.000    3.000
 FQX      CAM    NAG    HNAG    120.000    3.000
 FQX      CAM    NAG    CAJ     120.000    3.000
 FQX      HNAG   NAG    CAJ     120.000    3.000
 FQX      NAG    CAJ    OAA     120.000    3.000
 FQX      NAG    CAJ    CAK     120.000    3.000
 FQX      OAA    CAJ    CAK     120.000    3.000
 FQX      CAM    CAN    NAH     120.000    3.000
 FQX      CAM    CAN    CAE     120.000    3.000
 FQX      NAH    CAN    CAE     120.000    3.000
 FQX      CAN    NAH    HNAH    120.000    3.000
 FQX      CAN    NAH    CAK     120.000    3.000
 FQX      HNAH   NAH    CAK     120.000    3.000
 FQX      NAH    CAK    OAB     120.000    3.000
 FQX      NAH    CAK    CAJ     120.000    3.000
 FQX      OAB    CAK    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
 FQX      CONST_1  OAC    NAP    OAI    NAF      180.000    0.000   0
 FQX      CONST_2  NAP    OAI    NAF    CAL        0.000    0.000   0
 FQX      CONST_3  OAI    NAF    CAL    CAD      180.000    0.000   0
 FQX      CONST_4  NAF    CAL    CAO    CAE      180.000    0.000   0
 FQX      CONST_5  CAL    CAO    NAP    OAC      180.000    0.000   0
 FQX      CONST_6  CAL    CAO    CAE    CAN        0.000    0.000   0
 FQX      CONST_7  NAF    CAL    CAD    CAM      180.000    0.000   0
 FQX      CONST_8  CAL    CAD    CAM    CAN        0.000    0.000   0
 FQX      CONST_9  CAD    CAM    NAG    CAJ      180.000    0.000   0
 FQX      CONST_10 CAM    NAG    CAJ    OAA      180.000    0.000   0
 FQX      CONST_11 NAG    CAJ    CAK    NAH        0.000    0.000   0
 FQX      CONST_12 CAD    CAM    CAN    NAH      180.000    0.000   0
 FQX      CONST_13 CAM    CAN    CAE    CAO        0.000    0.000   0
 FQX      CONST_14 CAM    CAN    NAH    CAK        0.000    0.000   0
 FQX      CONST_15 CAN    NAH    CAK    OAB      180.000    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
 FQX      plan-1    CAJ       0.020
 FQX      plan-1    OAA       0.020
 FQX      plan-1    CAK       0.020
 FQX      plan-1    NAG       0.020
 FQX      plan-1    NAH       0.020
 FQX      plan-1    OAB       0.020
 FQX      plan-1    CAN       0.020
 FQX      plan-1    HNAH      0.020
 FQX      plan-1    CAE       0.020
 FQX      plan-1    CAM       0.020
 FQX      plan-1    CAD       0.020
 FQX      plan-1    CAO       0.020
 FQX      plan-1    HAE       0.020
 FQX      plan-1    NAP       0.020
 FQX      plan-1    CAL       0.020
 FQX      plan-1    OAI       0.020
 FQX      plan-1    NAF       0.020
 FQX      plan-1    OAC       0.020
 FQX      plan-1    HAD       0.020
 FQX      plan-1    HNAG      0.020
# ------------------------------------------------------
