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
FYO      FYO '4-[5-(2,6-dioxo-1,2,3,6-tetrahydropy' non-polymer        30  22 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_FYO
#
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
 FYO           OAD    O    O         0.000      0.000    0.000    0.000
 FYO           CAQ    C    CR6       0.000     -0.802    0.920    0.003
 FYO           NAL    N    NR16      0.000     -0.363    2.192    0.005
 FYO           HNAL   H    H         0.000      0.659    2.381    0.012
 FYO           CAR    C    CR6       0.000     -1.244    3.242   -0.003
 FYO           CAE    C    CSP       0.000     -0.745    4.584   -0.013
 FYO           NAA    N    NS        0.000     -0.351    5.650   -0.022
 FYO           CAI    C    CR16      0.000     -2.590    3.022   -0.002
 FYO           HAI    H    H         0.000     -3.278    3.858   -0.004
 FYO           CAT    C    CR6       0.000     -3.081    1.698    0.002
 FYO           CAH    C    CR16      0.000     -2.182    0.646    0.004
 FYO           HAH    H    H         0.000     -2.536   -0.377    0.007
 FYO           CAV    C    CR5       0.000     -4.541    1.439    0.004
 FYO           NAN    N    NRD5      0.000     -5.487    2.355    0.011
 FYO           NAM    N    NRD5      0.000     -5.122    0.234    0.007
 FYO           CAU    C    CR5       0.000     -6.430    0.428    0.007
 FYO           NAJ    N    NR15      0.000     -6.637    1.773    0.009
 FYO           HNAJ   H    H         0.000     -7.562    2.249    0.009
 FYO           CAS    C    CR6       0.000     -7.466   -0.613    0.005
 FYO           CAF    C    CR16      0.000     -8.781   -0.290    0.006
 FYO           HAF    H    H         0.000     -9.079    0.751    0.012
 FYO           CAG    C    CH2       0.000     -7.099   -2.082    0.002
 FYO           HAG    H    H         0.000     -6.484   -2.226    0.894
 FYO           HAGA   H    H         0.000     -6.483   -2.222   -0.889
 FYO           CAP    C    CR6       0.000     -8.230   -3.087    0.000
 FYO           OAC    O    O         0.000     -7.995   -4.276   -0.009
 FYO           NAK    N    NR16      0.000     -9.500   -2.641   -0.012
 FYO           HNAK   H    H         0.000    -10.275   -3.334   -0.029
 FYO           CAO    C    CR6       0.000     -9.800   -1.336   -0.003
 FYO           OAB    O    O         0.000    -10.971   -1.006   -0.002
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
 FYO      OAD    n/a    CAQ    START
 FYO      CAQ    OAD    NAL    .
 FYO      NAL    CAQ    CAR    .
 FYO      HNAL   NAL    .      .
 FYO      CAR    NAL    CAI    .
 FYO      CAE    CAR    NAA    .
 FYO      NAA    CAE    .      .
 FYO      CAI    CAR    CAT    .
 FYO      HAI    CAI    .      .
 FYO      CAT    CAI    CAV    .
 FYO      CAH    CAT    HAH    .
 FYO      HAH    CAH    .      .
 FYO      CAV    CAT    NAM    .
 FYO      NAN    CAV    .      .
 FYO      NAM    CAV    CAU    .
 FYO      CAU    NAM    CAS    .
 FYO      NAJ    CAU    HNAJ   .
 FYO      HNAJ   NAJ    .      .
 FYO      CAS    CAU    CAG    .
 FYO      CAF    CAS    HAF    .
 FYO      HAF    CAF    .      .
 FYO      CAG    CAS    CAP    .
 FYO      HAG    CAG    .      .
 FYO      HAGA   CAG    .      .
 FYO      CAP    CAG    NAK    .
 FYO      OAC    CAP    .      .
 FYO      NAK    CAP    CAO    .
 FYO      HNAK   NAK    .      .
 FYO      CAO    NAK    OAB    .
 FYO      OAB    CAO    .      END
 FYO      CAF    CAO    .    ADD
 FYO      CAH    CAQ    .    ADD
 FYO      NAJ    NAN    .    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
 FYO      NAA    CAE       triple      1.158    0.020
 FYO      OAB    CAO       double      1.250    0.020
 FYO      OAC    CAP       double      1.250    0.020
 FYO      CAQ    OAD       double      1.250    0.020
 FYO      CAE    CAR       single      1.285    0.020
 FYO      CAF    CAO       single      1.390    0.020
 FYO      CAF    CAS       double      1.390    0.020
 FYO      HAF    CAF       single      1.083    0.020
 FYO      CAP    CAG       single      1.511    0.020
 FYO      CAG    CAS       single      1.511    0.020
 FYO      HAG    CAG       single      1.092    0.020
 FYO      HAGA   CAG       single      1.092    0.020
 FYO      CAH    CAT       double      1.390    0.020
 FYO      CAH    CAQ       single      1.390    0.020
 FYO      HAH    CAH       single      1.083    0.020
 FYO      CAT    CAI       single      1.390    0.020
 FYO      CAI    CAR       double      1.390    0.020
 FYO      HAI    CAI       single      1.083    0.020
 FYO      NAJ    CAU       single      1.340    0.020
 FYO      NAJ    NAN       single      1.402    0.020
 FYO      CAO    NAK       single      1.337    0.020
 FYO      NAK    CAP       single      1.337    0.020
 FYO      HNAK   NAK       single      1.040    0.020
 FYO      NAL    CAQ       single      1.337    0.020
 FYO      CAR    NAL       single      1.337    0.020
 FYO      HNAL   NAL       single      1.040    0.020
 FYO      CAU    NAM       double      1.350    0.020
 FYO      NAM    CAV       single      1.350    0.020
 FYO      NAN    CAV       double      1.350    0.020
 FYO      CAS    CAU       single      1.490    0.020
 FYO      CAV    CAT       single      1.490    0.020
 FYO      HNAJ   NAJ       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
 FYO      OAD    CAQ    NAL     120.000    3.000
 FYO      OAD    CAQ    CAH     120.000    3.000
 FYO      NAL    CAQ    CAH     120.000    3.000
 FYO      CAQ    NAL    HNAL    120.000    3.000
 FYO      CAQ    NAL    CAR     120.000    3.000
 FYO      HNAL   NAL    CAR     120.000    3.000
 FYO      NAL    CAR    CAE     120.000    3.000
 FYO      NAL    CAR    CAI     120.000    3.000
 FYO      CAE    CAR    CAI     120.000    3.000
 FYO      CAR    CAE    NAA     180.000    3.000
 FYO      CAR    CAI    HAI     120.000    3.000
 FYO      CAR    CAI    CAT     120.000    3.000
 FYO      HAI    CAI    CAT     120.000    3.000
 FYO      CAI    CAT    CAH     120.000    3.000
 FYO      CAI    CAT    CAV     120.000    3.000
 FYO      CAH    CAT    CAV     120.000    3.000
 FYO      CAT    CAH    HAH     120.000    3.000
 FYO      CAT    CAH    CAQ     120.000    3.000
 FYO      HAH    CAH    CAQ     120.000    3.000
 FYO      CAT    CAV    NAN     126.000    3.000
 FYO      CAT    CAV    NAM     126.000    3.000
 FYO      NAN    CAV    NAM     108.000    3.000
 FYO      CAV    NAN    NAJ     108.000    3.000
 FYO      CAV    NAM    CAU     108.000    3.000
 FYO      NAM    CAU    NAJ     108.000    3.000
 FYO      NAM    CAU    CAS     126.000    3.000
 FYO      NAJ    CAU    CAS     108.000    3.000
 FYO      CAU    NAJ    HNAJ    126.000    3.000
 FYO      CAU    NAJ    NAN     108.000    3.000
 FYO      HNAJ   NAJ    NAN     108.000    3.000
 FYO      CAU    CAS    CAF     120.000    3.000
 FYO      CAU    CAS    CAG     120.000    3.000
 FYO      CAF    CAS    CAG     120.000    3.000
 FYO      CAS    CAF    HAF     120.000    3.000
 FYO      CAS    CAF    CAO     120.000    3.000
 FYO      HAF    CAF    CAO     120.000    3.000
 FYO      CAS    CAG    HAG     109.470    3.000
 FYO      CAS    CAG    HAGA    109.470    3.000
 FYO      CAS    CAG    CAP     109.470    3.000
 FYO      HAG    CAG    HAGA    107.900    3.000
 FYO      HAG    CAG    CAP     109.470    3.000
 FYO      HAGA   CAG    CAP     109.470    3.000
 FYO      CAG    CAP    OAC     120.000    3.000
 FYO      CAG    CAP    NAK     120.000    3.000
 FYO      OAC    CAP    NAK     120.000    3.000
 FYO      CAP    NAK    HNAK    120.000    3.000
 FYO      CAP    NAK    CAO     120.000    3.000
 FYO      HNAK   NAK    CAO     120.000    3.000
 FYO      NAK    CAO    OAB     120.000    3.000
 FYO      NAK    CAO    CAF     120.000    3.000
 FYO      OAB    CAO    CAF     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
 FYO      CONST_1  OAD    CAQ    NAL    CAR      180.000    0.000   0
 FYO      CONST_2  CAQ    NAL    CAR    CAI        0.000    0.000   0
 FYO      var_1    NAL    CAR    CAE    NAA      177.399   20.000   1
 FYO      CONST_3  NAL    CAR    CAI    CAT        0.000    0.000   0
 FYO      CONST_4  CAR    CAI    CAT    CAV      180.000    0.000   0
 FYO      CONST_5  CAI    CAT    CAH    CAQ        0.000    0.000   0
 FYO      CONST_6  CAT    CAH    CAQ    OAD      180.000    0.000   0
 FYO      var_2    CAI    CAT    CAV    NAM      179.965   20.000   1
 FYO      CONST_7  CAT    CAV    NAN    NAJ      180.000    0.000   0
 FYO      CONST_8  CAT    CAV    NAM    CAU      180.000    0.000   0
 FYO      CONST_9  CAV    NAM    CAU    CAS      180.000    0.000   0
 FYO      CONST_10 NAM    CAU    NAJ    NAN        0.000    0.000   0
 FYO      CONST_11 CAU    NAJ    NAN    CAV        0.000    0.000   0
 FYO      var_3    NAM    CAU    CAS    CAG       -0.028   20.000   1
 FYO      CONST_12 CAU    CAS    CAF    CAO      180.000    0.000   0
 FYO      CONST_13 CAS    CAF    CAO    NAK        0.000    0.000   0
 FYO      CONST_14 CAU    CAS    CAG    CAP      180.000    0.000   0
 FYO      CONST_15 CAS    CAG    CAP    NAK        0.000    0.000   0
 FYO      CONST_16 CAG    CAP    NAK    CAO        0.000    0.000   0
 FYO      CONST_17 CAP    NAK    CAO    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
 FYO      plan-1    CAF       0.020
 FYO      plan-1    CAO       0.020
 FYO      plan-1    CAS       0.020
 FYO      plan-1    HAF       0.020
 FYO      plan-1    CAG       0.020
 FYO      plan-1    NAK       0.020
 FYO      plan-1    CAP       0.020
 FYO      plan-1    HNAK      0.020
 FYO      plan-1    OAB       0.020
 FYO      plan-1    OAC       0.020
 FYO      plan-1    CAU       0.020
 FYO      plan-2    CAH       0.020
 FYO      plan-2    CAQ       0.020
 FYO      plan-2    CAT       0.020
 FYO      plan-2    HAH       0.020
 FYO      plan-2    CAI       0.020
 FYO      plan-2    NAL       0.020
 FYO      plan-2    CAR       0.020
 FYO      plan-2    HAI       0.020
 FYO      plan-2    HNAL      0.020
 FYO      plan-2    OAD       0.020
 FYO      plan-2    CAE       0.020
 FYO      plan-2    CAV       0.020
 FYO      plan-3    NAJ       0.020
 FYO      plan-3    NAN       0.020
 FYO      plan-3    CAU       0.020
 FYO      plan-3    HNAJ      0.020
 FYO      plan-3    NAM       0.020
 FYO      plan-3    CAV       0.020
 FYO      plan-3    CAS       0.020
 FYO      plan-3    CAT       0.020
# ------------------------------------------------------
