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
4ML      4ML '[(2S)-2-methyl-5-oxo-2,5-dihydrofura' non-polymer        18  11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_4ML
#
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
 4ML           OAB    O    OC       -0.500      0.000    0.000    0.000
 4ML           CAI    C    C         0.000     -1.233    0.035   -0.206
 4ML           OAD    O    OC       -0.500     -1.683    0.617   -1.218
 4ML           CAG    C    CH2       0.000     -2.178   -0.625    0.765
 4ML           HAG    H    H         0.000     -2.061   -0.171    1.751
 4ML           HAGA   H    H         0.000     -1.949   -1.691    0.827
 4ML           CAK    C    CT        0.000     -3.618   -0.437    0.283
 4ML           CAF    C    C1        0.000     -4.588   -1.054    1.265
 4ML           HAF    H    H         0.000     -4.640   -2.092    1.549
 4ML           CAA    C    CH3       0.000     -3.800   -1.075   -1.095
 4ML           HAAB   H    H         0.000     -3.569   -2.107   -1.042
 4ML           HAAA   H    H         0.000     -4.804   -0.955   -1.411
 4ML           HAA    H    H         0.000     -3.154   -0.605   -1.791
 4ML           OAH    O    O2       -0.500     -4.020    0.993    0.289
 4ML           CAJ    C    C         0.000     -4.975    1.190    1.073
 4ML           OAC    O    O        -0.500     -5.516    2.298    1.283
 4ML           CAE    C    C1        0.000     -5.365   -0.070    1.710
 4ML           HAE    H    H         0.000     -6.159   -0.183    2.429
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
 4ML      OAB    n/a    CAI    START
 4ML      CAI    OAB    CAG    .
 4ML      OAD    CAI    .      .
 4ML      CAG    CAI    CAK    .
 4ML      HAG    CAG    .      .
 4ML      HAGA   CAG    .      .
 4ML      CAK    CAG    OAH    .
 4ML      CAF    CAK    HAF    .
 4ML      HAF    CAF    .      .
 4ML      CAA    CAK    HAA    .
 4ML      HAAB   CAA    .      .
 4ML      HAAA   CAA    .      .
 4ML      HAA    CAA    .      .
 4ML      OAH    CAK    CAJ    .
 4ML      CAJ    OAH    CAE    .
 4ML      OAC    CAJ    .      .
 4ML      CAE    CAJ    HAE    .
 4ML      HAE    CAE    .      END
 4ML      CAF    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
 4ML      CAF    CAE       double      1.330    0.020
 4ML      CAF    CAK       single      1.510    0.020
 4ML      HAF    CAF       single      1.077    0.020
 4ML      CAE    CAJ       single      1.475    0.020
 4ML      HAE    CAE       single      1.077    0.020
 4ML      OAC    CAJ       deloc       1.220    0.020
 4ML      CAJ    OAH       deloc       1.454    0.020
 4ML      OAH    CAK       single      1.426    0.020
 4ML      CAK    CAG       single      1.524    0.020
 4ML      CAA    CAK       single      1.524    0.020
 4ML      HAA    CAA       single      1.059    0.020
 4ML      HAAA   CAA       single      1.059    0.020
 4ML      HAAB   CAA       single      1.059    0.020
 4ML      CAG    CAI       single      1.510    0.020
 4ML      HAG    CAG       single      1.092    0.020
 4ML      HAGA   CAG       single      1.092    0.020
 4ML      OAD    CAI       deloc       1.250    0.020
 4ML      CAI    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
 4ML      OAB    CAI    OAD     123.000    3.000
 4ML      OAB    CAI    CAG     118.500    3.000
 4ML      OAD    CAI    CAG     118.500    3.000
 4ML      CAI    CAG    HAG     109.470    3.000
 4ML      CAI    CAG    HAGA    109.470    3.000
 4ML      CAI    CAG    CAK     109.470    3.000
 4ML      HAG    CAG    HAGA    107.900    3.000
 4ML      HAG    CAG    CAK     109.470    3.000
 4ML      HAGA   CAG    CAK     109.470    3.000
 4ML      CAG    CAK    CAF     109.470    3.000
 4ML      CAG    CAK    CAA     111.000    3.000
 4ML      CAG    CAK    OAH     109.470    3.000
 4ML      CAF    CAK    CAA     109.470    3.000
 4ML      CAF    CAK    OAH     109.470    3.000
 4ML      CAA    CAK    OAH     109.470    3.000
 4ML      CAK    CAF    HAF     120.000    3.000
 4ML      CAK    CAF    CAE     120.000    3.000
 4ML      HAF    CAF    CAE     120.000    3.000
 4ML      CAK    CAA    HAAB    109.470    3.000
 4ML      CAK    CAA    HAAA    109.470    3.000
 4ML      CAK    CAA    HAA     109.470    3.000
 4ML      HAAB   CAA    HAAA    109.470    3.000
 4ML      HAAB   CAA    HAA     109.470    3.000
 4ML      HAAA   CAA    HAA     109.470    3.000
 4ML      CAK    OAH    CAJ     120.000    3.000
 4ML      OAH    CAJ    OAC     119.000    3.000
 4ML      OAH    CAJ    CAE     120.000    3.000
 4ML      OAC    CAJ    CAE     120.500    3.000
 4ML      CAJ    CAE    HAE     120.000    3.000
 4ML      CAJ    CAE    CAF     120.000    3.000
 4ML      HAE    CAE    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
 4ML      var_1    OAB    CAI    CAG    CAK      179.983   20.000   3
 4ML      var_2    CAI    CAG    CAK    OAH      -64.738   20.000   1
 4ML      var_3    CAG    CAK    CAF    CAE      120.000   20.000   1
 4ML      var_4    CAK    CAF    CAE    CAJ        0.000   20.000   1
 4ML      var_5    CAG    CAK    CAA    HAA      -61.028   20.000   1
 4ML      var_6    CAG    CAK    OAH    CAJ     -120.000   20.000   1
 4ML      var_7    CAK    OAH    CAJ    CAE        0.000   20.000   1
 4ML      var_8    OAH    CAJ    CAE    CAF        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
 4ML      chir_01  CAK    CAF    OAH    CAA       positiv
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
 4ML      plan-1    CAF       0.020
 4ML      plan-1    CAE       0.020
 4ML      plan-1    CAK       0.020
 4ML      plan-1    HAF       0.020
 4ML      plan-1    HAE       0.020
 4ML      plan-2    CAE       0.020
 4ML      plan-2    CAF       0.020
 4ML      plan-2    CAJ       0.020
 4ML      plan-2    HAE       0.020
 4ML      plan-2    HAF       0.020
 4ML      plan-3    CAJ       0.020
 4ML      plan-3    CAE       0.020
 4ML      plan-3    OAC       0.020
 4ML      plan-3    OAH       0.020
 4ML      plan-3    HAE       0.020
 4ML      plan-4    CAI       0.020
 4ML      plan-4    CAG       0.020
 4ML      plan-4    OAD       0.020
 4ML      plan-4    OAB       0.020
# ------------------------------------------------------
