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
JIM      JIM '(2R)-2,3-dihydroxypropyl acetate    ' non-polymer        19   9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_JIM
#
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
 JIM           OAG    O    O        -0.500      0.000    0.000    0.000
 JIM           CAF    C    C         0.000     -0.584   -1.009    0.453
 JIM           CAI    C    CH3       0.000      0.218   -2.193    0.931
 JIM           HAIB   H    H         0.000      1.155   -1.862    1.298
 JIM           HAIA   H    H         0.000     -0.309   -2.689    1.705
 JIM           HAI    H    H         0.000      0.373   -2.864    0.125
 JIM           OAE    O    O2       -0.500     -1.834   -1.036    0.510
 JIM           CAD    C    CH2       0.000     -2.631    0.136    0.036
 JIM           HAD    H    H         0.000     -2.387    0.305   -1.015
 JIM           HADA   H    H         0.000     -2.329    1.006    0.623
 JIM           CAC    C    CH1       0.000     -4.139   -0.081    0.182
 JIM           HAC    H    H         0.000     -4.372   -0.339    1.225
 JIM           OAH    O    OH1       0.000     -4.553   -1.146   -0.675
 JIM           HOAH   H    H         0.000     -4.347   -0.918   -1.592
 JIM           CAB    C    CH2       0.000     -4.878    1.202   -0.203
 JIM           HAB    H    H         0.000     -4.717    1.410   -1.263
 JIM           HABA   H    H         0.000     -4.497    2.034    0.392
 JIM           OAA    O    OH1       0.000     -6.276    1.038    0.045
 JIM           HOAA   H    H         0.000     -6.743    1.849   -0.199
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
 JIM      OAG    n/a    CAF    START
 JIM      CAF    OAG    OAE    .
 JIM      CAI    CAF    HAI    .
 JIM      HAIB   CAI    .      .
 JIM      HAIA   CAI    .      .
 JIM      HAI    CAI    .      .
 JIM      OAE    CAF    CAD    .
 JIM      CAD    OAE    CAC    .
 JIM      HAD    CAD    .      .
 JIM      HADA   CAD    .      .
 JIM      CAC    CAD    CAB    .
 JIM      HAC    CAC    .      .
 JIM      OAH    CAC    HOAH   .
 JIM      HOAH   OAH    .      .
 JIM      CAB    CAC    OAA    .
 JIM      HAB    CAB    .      .
 JIM      HABA   CAB    .      .
 JIM      OAA    CAB    HOAA   .
 JIM      HOAA   OAA    .      END
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
 JIM      OAA    CAB       single      1.432    0.020
 JIM      HOAA   OAA       single      0.967    0.020
 JIM      CAB    CAC       single      1.524    0.020
 JIM      HAB    CAB       single      1.092    0.020
 JIM      HABA   CAB       single      1.092    0.020
 JIM      CAC    CAD       single      1.524    0.020
 JIM      OAH    CAC       single      1.432    0.020
 JIM      HAC    CAC       single      1.099    0.020
 JIM      CAD    OAE       single      1.426    0.020
 JIM      HAD    CAD       single      1.092    0.020
 JIM      HADA   CAD       single      1.092    0.020
 JIM      OAE    CAF       deloc       1.454    0.020
 JIM      CAF    OAG       deloc       1.220    0.020
 JIM      CAI    CAF       single      1.500    0.020
 JIM      HOAH   OAH       single      0.967    0.020
 JIM      HAI    CAI       single      1.059    0.020
 JIM      HAIA   CAI       single      1.059    0.020
 JIM      HAIB   CAI       single      1.059    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
 JIM      OAG    CAF    CAI     123.000    3.000
 JIM      OAG    CAF    OAE     119.000    3.000
 JIM      CAI    CAF    OAE     120.000    3.000
 JIM      CAF    CAI    HAIB    109.470    3.000
 JIM      CAF    CAI    HAIA    109.470    3.000
 JIM      CAF    CAI    HAI     109.470    3.000
 JIM      HAIB   CAI    HAIA    109.470    3.000
 JIM      HAIB   CAI    HAI     109.470    3.000
 JIM      HAIA   CAI    HAI     109.470    3.000
 JIM      CAF    OAE    CAD     120.000    3.000
 JIM      OAE    CAD    HAD     109.470    3.000
 JIM      OAE    CAD    HADA    109.470    3.000
 JIM      OAE    CAD    CAC     109.470    3.000
 JIM      HAD    CAD    HADA    107.900    3.000
 JIM      HAD    CAD    CAC     109.470    3.000
 JIM      HADA   CAD    CAC     109.470    3.000
 JIM      CAD    CAC    HAC     108.340    3.000
 JIM      CAD    CAC    OAH     109.470    3.000
 JIM      CAD    CAC    CAB     109.470    3.000
 JIM      HAC    CAC    OAH     109.470    3.000
 JIM      HAC    CAC    CAB     108.340    3.000
 JIM      OAH    CAC    CAB     109.470    3.000
 JIM      CAC    OAH    HOAH    109.470    3.000
 JIM      CAC    CAB    HAB     109.470    3.000
 JIM      CAC    CAB    HABA    109.470    3.000
 JIM      CAC    CAB    OAA     109.470    3.000
 JIM      HAB    CAB    HABA    107.900    3.000
 JIM      HAB    CAB    OAA     109.470    3.000
 JIM      HABA   CAB    OAA     109.470    3.000
 JIM      CAB    OAA    HOAA    109.470    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
 JIM      var_1    OAG    CAF    CAI    HAI      -89.969   20.000   1
 JIM      var_2    OAG    CAF    OAE    CAD       -0.017   20.000   1
 JIM      var_3    CAF    OAE    CAD    CAC      179.980   20.000   1
 JIM      var_4    OAE    CAD    CAC    CAB      174.970   20.000   3
 JIM      var_5    CAD    CAC    OAH    HOAH     -59.994   20.000   1
 JIM      var_6    CAD    CAC    CAB    OAA     -174.978   20.000   3
 JIM      var_7    CAC    CAB    OAA    HOAA    -179.977   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
 JIM      chir_01  CAC    CAB    CAD    OAH       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
 JIM      plan-1    CAF       0.020
 JIM      plan-1    OAE       0.000
 JIM      plan-1    OAG       0.000
 JIM      plan-1    CAI       0.000
# ------------------------------------------------------
