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
FLV      FLV 'FLAVIOLIN                           ' non-polymer        21  15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_FLV
#
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
 FLV           OAA    O    O         0.000      0.000    0.000    0.000
 FLV           CAL    C    CR6       0.000     -1.150   -0.002   -0.398
 FLV           CAG    C    CR16      0.000     -1.427   -0.003   -1.838
 FLV           HAG    H    H         0.000     -0.603   -0.002   -2.540
 FLV           CAJ    C    CR6       0.000     -2.693   -0.005   -2.300
 FLV           OAD    O    OH1       0.000     -2.920   -0.006   -3.634
 FLV           HAD    H    H         0.000     -2.074   -0.004   -4.103
 FLV           CAM    C    CR6       0.000     -3.839   -0.007   -1.362
 FLV           OAB    O    O         0.000     -4.977   -0.010   -1.787
 FLV           CAO    C    CR66      0.000     -2.263   -0.005    0.567
 FLV           CAN    C    CR66      0.000     -3.589   -0.007    0.095
 FLV           CAK    C    CR6       0.000     -2.017   -0.004    1.942
 FLV           OAE    O    OH1       0.000     -0.743   -0.002    2.405
 FLV           HAE    H    H         0.000     -0.439   -0.914    2.513
 FLV           CAF    C    CR16      0.000     -3.084   -0.007    2.835
 FLV           HAF    H    H         0.000     -2.895   -0.007    3.901
 FLV           CAI    C    CR6       0.000     -4.386   -0.009    2.367
 FLV           OAC    O    OH1       0.000     -5.419   -0.011    3.248
 FLV           HAC    H    H         0.000     -5.666    0.900    3.456
 FLV           CAH    C    CR16      0.000     -4.644   -0.014    0.996
 FLV           HAH    H    H         0.000     -5.666   -0.024    0.636
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
 FLV      OAA    n/a    CAL    START
 FLV      CAL    OAA    CAO    .
 FLV      CAG    CAL    CAJ    .
 FLV      HAG    CAG    .      .
 FLV      CAJ    CAG    CAM    .
 FLV      OAD    CAJ    HAD    .
 FLV      HAD    OAD    .      .
 FLV      CAM    CAJ    OAB    .
 FLV      OAB    CAM    .      .
 FLV      CAO    CAL    CAK    .
 FLV      CAN    CAO    .      .
 FLV      CAK    CAO    CAF    .
 FLV      OAE    CAK    HAE    .
 FLV      HAE    OAE    .      .
 FLV      CAF    CAK    CAI    .
 FLV      HAF    CAF    .      .
 FLV      CAI    CAF    CAH    .
 FLV      OAC    CAI    HAC    .
 FLV      HAC    OAC    .      .
 FLV      CAH    CAI    HAH    .
 FLV      HAH    CAH    .      END
 FLV      CAM    CAN    .    ADD
 FLV      CAN    CAH    .    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
 FLV      OAB    CAM       double      1.250    0.020
 FLV      CAM    CAN       single      1.490    0.020
 FLV      CAM    CAJ       single      1.487    0.020
 FLV      CAN    CAH       single      1.390    0.020
 FLV      CAN    CAO       double      1.490    0.020
 FLV      CAH    CAI       double      1.390    0.020
 FLV      HAH    CAH       single      1.083    0.020
 FLV      OAC    CAI       single      1.362    0.020
 FLV      CAI    CAF       single      1.390    0.020
 FLV      HAC    OAC       single      0.967    0.020
 FLV      CAF    CAK       double      1.390    0.020
 FLV      HAF    CAF       single      1.083    0.020
 FLV      OAE    CAK       single      1.362    0.020
 FLV      CAK    CAO       single      1.490    0.020
 FLV      HAE    OAE       single      0.967    0.020
 FLV      CAO    CAL       single      1.490    0.020
 FLV      CAL    OAA       double      1.250    0.020
 FLV      CAG    CAL       single      1.390    0.020
 FLV      CAJ    CAG       double      1.390    0.020
 FLV      HAG    CAG       single      1.083    0.020
 FLV      OAD    CAJ       single      1.362    0.020
 FLV      HAD    OAD       single      0.967    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
 FLV      OAA    CAL    CAG     120.000    3.000
 FLV      OAA    CAL    CAO     120.000    3.000
 FLV      CAG    CAL    CAO     120.000    3.000
 FLV      CAL    CAG    HAG     120.000    3.000
 FLV      CAL    CAG    CAJ     120.000    3.000
 FLV      HAG    CAG    CAJ     120.000    3.000
 FLV      CAG    CAJ    OAD     120.000    3.000
 FLV      CAG    CAJ    CAM     120.000    3.000
 FLV      OAD    CAJ    CAM     120.000    3.000
 FLV      CAJ    OAD    HAD     109.470    3.000
 FLV      CAJ    CAM    OAB     120.000    3.000
 FLV      CAJ    CAM    CAN     120.000    3.000
 FLV      OAB    CAM    CAN     120.000    3.000
 FLV      CAL    CAO    CAN     120.000    3.000
 FLV      CAL    CAO    CAK     120.000    3.000
 FLV      CAN    CAO    CAK     120.000    3.000
 FLV      CAO    CAN    CAM     120.000    3.000
 FLV      CAO    CAN    CAH     120.000    3.000
 FLV      CAM    CAN    CAH     120.000    3.000
 FLV      CAO    CAK    OAE     120.000    3.000
 FLV      CAO    CAK    CAF     120.000    3.000
 FLV      OAE    CAK    CAF     120.000    3.000
 FLV      CAK    OAE    HAE     109.470    3.000
 FLV      CAK    CAF    HAF     120.000    3.000
 FLV      CAK    CAF    CAI     120.000    3.000
 FLV      HAF    CAF    CAI     120.000    3.000
 FLV      CAF    CAI    OAC     120.000    3.000
 FLV      CAF    CAI    CAH     120.000    3.000
 FLV      OAC    CAI    CAH     120.000    3.000
 FLV      CAI    OAC    HAC     109.470    3.000
 FLV      CAI    CAH    HAH     120.000    3.000
 FLV      CAI    CAH    CAN     120.000    3.000
 FLV      HAH    CAH    CAN     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
 FLV      CONST_1  OAA    CAL    CAG    CAJ      180.000    0.000   0
 FLV      CONST_2  CAL    CAG    CAJ    CAM        0.000    0.000   0
 FLV      var_1    CAG    CAJ    OAD    HAD       -0.018   20.000   1
 FLV      CONST_3  CAG    CAJ    CAM    OAB      180.000    0.000   0
 FLV      CONST_4  CAJ    CAM    CAN    CAO        0.000    0.000   0
 FLV      CONST_5  OAA    CAL    CAO    CAK        0.000    0.000   0
 FLV      CONST_6  CAL    CAO    CAN    CAM        0.000    0.000   0
 FLV      CONST_7  CAO    CAN    CAH    CAI        0.000    0.000   0
 FLV      CONST_8  CAL    CAO    CAK    CAF      180.000    0.000   0
 FLV      var_2    CAO    CAK    OAE    HAE      -89.941   20.000   1
 FLV      CONST_9  CAO    CAK    CAF    CAI        0.000    0.000   0
 FLV      CONST_10 CAK    CAF    CAI    CAH        0.000    0.000   0
 FLV      var_3    CAF    CAI    OAC    HAC       90.018   20.000   1
 FLV      CONST_11 CAF    CAI    CAH    CAN        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
 FLV      plan-1    CAM       0.020
 FLV      plan-1    OAB       0.020
 FLV      plan-1    CAN       0.020
 FLV      plan-1    CAJ       0.020
 FLV      plan-1    CAL       0.020
 FLV      plan-1    CAG       0.020
 FLV      plan-1    CAH       0.020
 FLV      plan-1    CAO       0.020
 FLV      plan-1    CAI       0.020
 FLV      plan-1    CAF       0.020
 FLV      plan-1    CAK       0.020
 FLV      plan-1    HAH       0.020
 FLV      plan-1    OAC       0.020
 FLV      plan-1    HAF       0.020
 FLV      plan-1    OAE       0.020
 FLV      plan-1    OAA       0.020
 FLV      plan-1    HAG       0.020
 FLV      plan-1    OAD       0.020
# ------------------------------------------------------
