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
3ML      3ML '[(2S)-3-methyl-5-oxo-2,5-dihydrofura' non-polymer        18  11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_3ML
#
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
 3ML           OAB    O    OC       -0.500      0.000    0.000    0.000
 3ML           CAH    C    C         0.000     -1.156   -0.114    0.465
 3ML           OAD    O    OC       -0.500     -1.366   -0.865    1.443
 3ML           CAF    C    CH2       0.000     -2.295    0.655   -0.152
 3ML           HAF    H    H         0.000     -2.403    0.367   -1.200
 3ML           HAFA   H    H         0.000     -2.088    1.725   -0.090
 3ML           CAK    C    CH1       0.000     -3.590    0.339    0.600
 3ML           HAK    H    H         0.000     -3.459    0.493    1.680
 3ML           CAI    C    C         0.000     -4.720    1.194    0.073
 3ML           CAA    C    CH3       0.000     -4.788    2.699    0.089
 3ML           HAAB   H    H         0.000     -5.799    3.008    0.159
 3ML           HAAA   H    H         0.000     -4.249    3.070    0.923
 3ML           HAA    H    H         0.000     -4.364    3.083   -0.803
 3ML           OAG    O    O2       -0.500     -4.072   -1.039    0.320
 3ML           CAJ    C    C         0.000     -5.192   -1.020   -0.237
 3ML           OAC    O    O        -0.500     -5.835   -2.033   -0.591
 3ML           CAE    C    C1        0.000     -5.640    0.364   -0.413
 3ML           HAE    H    H         0.000     -6.570    0.664   -0.866
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
 3ML      OAB    n/a    CAH    START
 3ML      CAH    OAB    CAF    .
 3ML      OAD    CAH    .      .
 3ML      CAF    CAH    CAK    .
 3ML      HAF    CAF    .      .
 3ML      HAFA   CAF    .      .
 3ML      CAK    CAF    OAG    .
 3ML      HAK    CAK    .      .
 3ML      CAI    CAK    CAA    .
 3ML      CAA    CAI    HAA    .
 3ML      HAAB   CAA    .      .
 3ML      HAAA   CAA    .      .
 3ML      HAA    CAA    .      .
 3ML      OAG    CAK    CAJ    .
 3ML      CAJ    OAG    CAE    .
 3ML      OAC    CAJ    .      .
 3ML      CAE    CAJ    HAE    .
 3ML      HAE    CAE    .      END
 3ML      CAI    CAE    .    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
 3ML      CAA    CAI       single      1.500    0.020
 3ML      HAA    CAA       single      1.059    0.020
 3ML      HAAA   CAA       single      1.059    0.020
 3ML      HAAB   CAA       single      1.059    0.020
 3ML      CAI    CAK       single      1.500    0.020
 3ML      CAI    CAE       double      1.340    0.020
 3ML      CAE    CAJ       single      1.475    0.020
 3ML      HAE    CAE       single      1.077    0.020
 3ML      CAJ    OAG       deloc       1.454    0.020
 3ML      OAC    CAJ       deloc       1.220    0.020
 3ML      OAG    CAK       single      1.426    0.020
 3ML      CAK    CAF       single      1.524    0.020
 3ML      HAK    CAK       single      1.099    0.020
 3ML      CAF    CAH       single      1.510    0.020
 3ML      HAF    CAF       single      1.092    0.020
 3ML      HAFA   CAF       single      1.092    0.020
 3ML      OAD    CAH       deloc       1.250    0.020
 3ML      CAH    OAB       deloc       1.250    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
 3ML      OAB    CAH    OAD     123.000    3.000
 3ML      OAB    CAH    CAF     118.500    3.000
 3ML      OAD    CAH    CAF     118.500    3.000
 3ML      CAH    CAF    HAF     109.470    3.000
 3ML      CAH    CAF    HAFA    109.470    3.000
 3ML      CAH    CAF    CAK     109.470    3.000
 3ML      HAF    CAF    HAFA    107.900    3.000
 3ML      HAF    CAF    CAK     109.470    3.000
 3ML      HAFA   CAF    CAK     109.470    3.000
 3ML      CAF    CAK    HAK     108.340    3.000
 3ML      CAF    CAK    CAI     109.470    3.000
 3ML      CAF    CAK    OAG     109.470    3.000
 3ML      HAK    CAK    CAI     108.810    3.000
 3ML      HAK    CAK    OAG     109.470    3.000
 3ML      CAI    CAK    OAG     109.470    3.000
 3ML      CAK    CAI    CAA     120.000    3.000
 3ML      CAK    CAI    CAE     120.000    3.000
 3ML      CAA    CAI    CAE     120.000    3.000
 3ML      CAI    CAA    HAAB    109.470    3.000
 3ML      CAI    CAA    HAAA    109.470    3.000
 3ML      CAI    CAA    HAA     109.470    3.000
 3ML      HAAB   CAA    HAAA    109.470    3.000
 3ML      HAAB   CAA    HAA     109.470    3.000
 3ML      HAAA   CAA    HAA     109.470    3.000
 3ML      CAK    OAG    CAJ     111.800    3.000
 3ML      OAG    CAJ    OAC     119.000    3.000
 3ML      OAG    CAJ    CAE     120.000    3.000
 3ML      OAC    CAJ    CAE     120.500    3.000
 3ML      CAJ    CAE    HAE     120.000    3.000
 3ML      CAJ    CAE    CAI     120.000    3.000
 3ML      HAE    CAE    CAI     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
 3ML      var_1    OAB    CAH    CAF    CAK     -179.966   20.000   3
 3ML      var_2    CAH    CAF    CAK    OAG      -71.680   20.000   3
 3ML      var_3    CAF    CAK    CAI    CAA      -60.000   20.000   3
 3ML      var_4    CAK    CAI    CAE    CAJ        0.000   20.000   1
 3ML      var_5    CAK    CAI    CAA    HAA       90.017   20.000   1
 3ML      var_6    CAF    CAK    OAG    CAJ     -120.000   20.000   1
 3ML      var_7    CAK    OAG    CAJ    CAE        0.000   20.000   1
 3ML      var_8    OAG    CAJ    CAE    CAI        0.000   20.000   1
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 3ML      chir_01  CAK    CAI    OAG    CAF       negativ
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
 3ML      plan-1    CAI       0.020
 3ML      plan-1    CAA       0.020
 3ML      plan-1    CAE       0.020
 3ML      plan-1    CAK       0.020
 3ML      plan-1    HAE       0.020
 3ML      plan-2    CAE       0.020
 3ML      plan-2    CAI       0.020
 3ML      plan-2    CAJ       0.020
 3ML      plan-2    HAE       0.020
 3ML      plan-3    CAJ       0.020
 3ML      plan-3    CAE       0.020
 3ML      plan-3    OAC       0.020
 3ML      plan-3    OAG       0.020
 3ML      plan-3    HAE       0.020
 3ML      plan-4    CAH       0.020
 3ML      plan-4    CAF       0.020
 3ML      plan-4    OAD       0.020
 3ML      plan-4    OAB       0.020
# ------------------------------------------------------
