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
MRY      MRY 'MESO-ERYTHRITOL                     ' non-polymer        18   8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MRY
#
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
 MRY           OAH    O    OH1       0.000      0.000    0.000    0.000
 MRY           HAH    H    H         0.000      0.520   -0.408   -0.706
 MRY           CAG    C    CH2       0.000     -1.358   -0.431   -0.100
 MRY           HAG1   H    H         0.000     -1.402   -1.518   -0.004
 MRY           HAG2   H    H         0.000     -1.762   -0.136   -1.071
 MRY           CAE    C    CH1       0.000     -2.182    0.215    1.015
 MRY           HAE    H    H         0.000     -2.138    1.309    0.917
 MRY           OAF    O    OH1       0.000     -1.651   -0.171    2.284
 MRY           HAF    H    H         0.000     -1.691   -1.133    2.370
 MRY           CAC    C    CH1       0.000     -3.635   -0.247    0.909
 MRY           HAC    H    H         0.000     -3.680   -1.341    1.007
 MRY           OAD    O    OH1       0.000     -4.166    0.139   -0.360
 MRY           HAD    H    H         0.000     -4.127    1.101   -0.446
 MRY           CAA    C    CH2       0.000     -4.460    0.399    2.024
 MRY           HAA1   H    H         0.000     -4.413    1.485    1.927
 MRY           HAA2   H    H         0.000     -4.053    0.104    2.994
 MRY           OAB    O    OH1       0.000     -5.817   -0.032    1.924
 MRY           HAB    H    H         0.000     -6.337    0.376    2.630
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
 MRY      OAH    n/a    CAG    START
 MRY      HAH    OAH    .      .
 MRY      CAG    OAH    CAE    .
 MRY      HAG1   CAG    .      .
 MRY      HAG2   CAG    .      .
 MRY      CAE    CAG    CAC    .
 MRY      HAE    CAE    .      .
 MRY      OAF    CAE    HAF    .
 MRY      HAF    OAF    .      .
 MRY      CAC    CAE    CAA    .
 MRY      HAC    CAC    .      .
 MRY      OAD    CAC    HAD    .
 MRY      HAD    OAD    .      .
 MRY      CAA    CAC    OAB    .
 MRY      HAA1   CAA    .      .
 MRY      HAA2   CAA    .      .
 MRY      OAB    CAA    HAB    .
 MRY      HAB    OAB    .      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
 MRY      OAB    CAA       single      1.432    0.020
 MRY      HAB    OAB       single      0.967    0.020
 MRY      CAA    CAC       single      1.524    0.020
 MRY      HAA1   CAA       single      1.092    0.020
 MRY      HAA2   CAA       single      1.092    0.020
 MRY      OAD    CAC       single      1.432    0.020
 MRY      CAC    CAE       single      1.524    0.020
 MRY      HAC    CAC       single      1.099    0.020
 MRY      HAD    OAD       single      0.967    0.020
 MRY      OAF    CAE       single      1.432    0.020
 MRY      CAE    CAG       single      1.524    0.020
 MRY      HAE    CAE       single      1.099    0.020
 MRY      HAF    OAF       single      0.967    0.020
 MRY      CAG    OAH       single      1.432    0.020
 MRY      HAG1   CAG       single      1.092    0.020
 MRY      HAG2   CAG       single      1.092    0.020
 MRY      HAH    OAH       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
 MRY      HAH    OAH    CAG     109.470    3.000
 MRY      OAH    CAG    HAG1    109.470    3.000
 MRY      OAH    CAG    HAG2    109.470    3.000
 MRY      OAH    CAG    CAE     109.470    3.000
 MRY      HAG1   CAG    HAG2    107.900    3.000
 MRY      HAG1   CAG    CAE     109.470    3.000
 MRY      HAG2   CAG    CAE     109.470    3.000
 MRY      CAG    CAE    HAE     108.340    3.000
 MRY      CAG    CAE    OAF     109.470    3.000
 MRY      CAG    CAE    CAC     111.000    3.000
 MRY      HAE    CAE    OAF     109.470    3.000
 MRY      HAE    CAE    CAC     108.340    3.000
 MRY      OAF    CAE    CAC     109.470    3.000
 MRY      CAE    OAF    HAF     109.470    3.000
 MRY      CAE    CAC    HAC     108.340    3.000
 MRY      CAE    CAC    OAD     109.470    3.000
 MRY      CAE    CAC    CAA     111.000    3.000
 MRY      HAC    CAC    OAD     109.470    3.000
 MRY      HAC    CAC    CAA     108.340    3.000
 MRY      OAD    CAC    CAA     109.470    3.000
 MRY      CAC    OAD    HAD     109.470    3.000
 MRY      CAC    CAA    HAA1    109.470    3.000
 MRY      CAC    CAA    HAA2    109.470    3.000
 MRY      CAC    CAA    OAB     109.470    3.000
 MRY      HAA1   CAA    HAA2    107.900    3.000
 MRY      HAA1   CAA    OAB     109.470    3.000
 MRY      HAA2   CAA    OAB     109.470    3.000
 MRY      CAA    OAB    HAB     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
 MRY      var_1    HAH    OAH    CAG    CAE     -179.938   20.000   1
 MRY      var_2    OAH    CAG    CAE    CAC     -179.935   20.000   3
 MRY      var_3    CAG    CAE    OAF    HAF      -60.047   20.000   1
 MRY      var_4    CAG    CAE    CAC    CAA      180.000   20.000   3
 MRY      var_5    CAE    CAC    OAD    HAD      -59.976   20.000   1
 MRY      var_6    CAE    CAC    CAA    OAB      179.935   20.000   3
 MRY      var_7    CAC    CAA    OAB    HAB      179.938   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
 MRY      chir_01  CAC    CAA    OAD    CAE       negativ
 MRY      chir_02  CAE    CAC    OAF    CAG       negativ
# ------------------------------------------------------
