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
M1T      M1T '6,6-dihydroxy-1-methoxyhexan-2-one  ' non-polymer        25  11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_M1T
#
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
 M1T           OAB    O    O         0.000      0.000    0.000    0.000
 M1T           CAJ    C    C         0.000     -0.475   -1.032    0.410
 M1T           CAH    C    CH2       0.000      0.427   -2.122    0.928
 M1T           HAH    H    H         0.000      0.282   -3.027    0.334
 M1T           HAHA   H    H         0.000      0.182   -2.331    1.972
 M1T           OAI    O    O2        0.000      1.788   -1.700    0.832
 M1T           CAA    C    CH3       0.000      2.731   -2.668    1.301
 M1T           HAAB   H    H         0.000      2.542   -2.881    2.321
 M1T           HAAA   H    H         0.000      2.639   -3.557    0.732
 M1T           HAA    H    H         0.000      3.713   -2.284    1.198
 M1T           CAF    C    CH2       0.000     -1.969   -1.229    0.403
 M1T           HAF    H    H         0.000     -2.318   -1.398    1.424
 M1T           HAFA   H    H         0.000     -2.218   -2.095   -0.214
 M1T           CAE    C    CH2       0.000     -2.646    0.018   -0.169
 M1T           HAE    H    H         0.000     -2.295    0.186   -1.190
 M1T           HAEA   H    H         0.000     -2.394    0.883    0.448
 M1T           CAG    C    CH2       0.000     -4.162   -0.182   -0.176
 M1T           HAG    H    H         0.000     -4.511   -0.351    0.845
 M1T           HAGA   H    H         0.000     -4.411   -1.048   -0.793
 M1T           CAK    C    CH1       0.000     -4.838    1.065   -0.748
 M1T           HAK    H    H         0.000     -4.421    1.286   -1.741
 M1T           OAD    O    OH1       0.000     -4.608    2.174    0.124
 M1T           HOAD   H    H         0.000     -4.976    1.980    0.996
 M1T           OAC    O    OH1       0.000     -6.244    0.835   -0.863
 M1T           HOAC   H    H         0.000     -6.671    1.624   -1.224
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
 M1T      OAB    n/a    CAJ    START
 M1T      CAJ    OAB    CAF    .
 M1T      CAH    CAJ    OAI    .
 M1T      HAH    CAH    .      .
 M1T      HAHA   CAH    .      .
 M1T      OAI    CAH    CAA    .
 M1T      CAA    OAI    HAA    .
 M1T      HAAB   CAA    .      .
 M1T      HAAA   CAA    .      .
 M1T      HAA    CAA    .      .
 M1T      CAF    CAJ    CAE    .
 M1T      HAF    CAF    .      .
 M1T      HAFA   CAF    .      .
 M1T      CAE    CAF    CAG    .
 M1T      HAE    CAE    .      .
 M1T      HAEA   CAE    .      .
 M1T      CAG    CAE    CAK    .
 M1T      HAG    CAG    .      .
 M1T      HAGA   CAG    .      .
 M1T      CAK    CAG    OAC    .
 M1T      HAK    CAK    .      .
 M1T      OAD    CAK    HOAD   .
 M1T      HOAD   OAD    .      .
 M1T      OAC    CAK    HOAC   .
 M1T      HOAC   OAC    .      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
 M1T      CAA    OAI       single      1.426    0.020
 M1T      CAJ    OAB       double      1.220    0.020
 M1T      OAC    CAK       single      1.432    0.020
 M1T      OAD    CAK       single      1.432    0.020
 M1T      CAE    CAF       single      1.524    0.020
 M1T      CAG    CAE       single      1.524    0.020
 M1T      CAF    CAJ       single      1.510    0.020
 M1T      CAK    CAG       single      1.524    0.020
 M1T      OAI    CAH       single      1.426    0.020
 M1T      CAH    CAJ       single      1.510    0.020
 M1T      HAA    CAA       single      1.059    0.020
 M1T      HAAA   CAA       single      1.059    0.020
 M1T      HAAB   CAA       single      1.059    0.020
 M1T      HOAC   OAC       single      0.967    0.020
 M1T      HOAD   OAD       single      0.967    0.020
 M1T      HAE    CAE       single      1.092    0.020
 M1T      HAEA   CAE       single      1.092    0.020
 M1T      HAF    CAF       single      1.092    0.020
 M1T      HAFA   CAF       single      1.092    0.020
 M1T      HAG    CAG       single      1.092    0.020
 M1T      HAGA   CAG       single      1.092    0.020
 M1T      HAH    CAH       single      1.092    0.020
 M1T      HAHA   CAH       single      1.092    0.020
 M1T      HAK    CAK       single      1.099    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
 M1T      OAB    CAJ    CAH     120.500    3.000
 M1T      OAB    CAJ    CAF     120.500    3.000
 M1T      CAH    CAJ    CAF     120.000    3.000
 M1T      CAJ    CAH    HAH     109.470    3.000
 M1T      CAJ    CAH    HAHA    109.470    3.000
 M1T      CAJ    CAH    OAI     109.470    3.000
 M1T      HAH    CAH    HAHA    107.900    3.000
 M1T      HAH    CAH    OAI     109.470    3.000
 M1T      HAHA   CAH    OAI     109.470    3.000
 M1T      CAH    OAI    CAA     111.800    3.000
 M1T      OAI    CAA    HAAB    109.470    3.000
 M1T      OAI    CAA    HAAA    109.470    3.000
 M1T      OAI    CAA    HAA     109.470    3.000
 M1T      HAAB   CAA    HAAA    109.470    3.000
 M1T      HAAB   CAA    HAA     109.470    3.000
 M1T      HAAA   CAA    HAA     109.470    3.000
 M1T      CAJ    CAF    HAF     109.470    3.000
 M1T      CAJ    CAF    HAFA    109.470    3.000
 M1T      CAJ    CAF    CAE     109.470    3.000
 M1T      HAF    CAF    HAFA    107.900    3.000
 M1T      HAF    CAF    CAE     109.470    3.000
 M1T      HAFA   CAF    CAE     109.470    3.000
 M1T      CAF    CAE    HAE     109.470    3.000
 M1T      CAF    CAE    HAEA    109.470    3.000
 M1T      CAF    CAE    CAG     111.000    3.000
 M1T      HAE    CAE    HAEA    107.900    3.000
 M1T      HAE    CAE    CAG     109.470    3.000
 M1T      HAEA   CAE    CAG     109.470    3.000
 M1T      CAE    CAG    HAG     109.470    3.000
 M1T      CAE    CAG    HAGA    109.470    3.000
 M1T      CAE    CAG    CAK     111.000    3.000
 M1T      HAG    CAG    HAGA    107.900    3.000
 M1T      HAG    CAG    CAK     109.470    3.000
 M1T      HAGA   CAG    CAK     109.470    3.000
 M1T      CAG    CAK    HAK     108.340    3.000
 M1T      CAG    CAK    OAD     109.470    3.000
 M1T      CAG    CAK    OAC     109.470    3.000
 M1T      HAK    CAK    OAD     109.470    3.000
 M1T      HAK    CAK    OAC     109.470    3.000
 M1T      OAD    CAK    OAC     109.500    3.000
 M1T      CAK    OAD    HOAD    109.470    3.000
 M1T      CAK    OAC    HOAC    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
 M1T      var_1    OAB    CAJ    CAH    OAI        0.049   20.000   3
 M1T      var_2    CAJ    CAH    OAI    CAA      179.984   20.000   1
 M1T      var_3    CAH    OAI    CAA    HAA      179.999   20.000   1
 M1T      var_4    OAB    CAJ    CAF    CAE       -0.002   20.000   3
 M1T      var_5    CAJ    CAF    CAE    CAG     -179.980   20.000   3
 M1T      var_6    CAF    CAE    CAG    CAK      180.000   20.000   3
 M1T      var_7    CAE    CAG    CAK    OAC      175.011   20.000   3
 M1T      var_8    CAG    CAK    OAD    HOAD     -60.040   20.000   1
 M1T      var_9    CAG    CAK    OAC    HOAC     179.968   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
 M1T      chir_01  CAK    OAC    OAD    CAG       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
 M1T      plan-1    CAJ       0.020
 M1T      plan-1    OAB       0.000
 M1T      plan-1    CAF       0.000
 M1T      plan-1    CAH       0.000
# ------------------------------------------------------
