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
TMO      TMO 'trimethylamine oxide                ' non-polymer        14   5 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TMO
#
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
 TMO           OAE    O    O        -1.000      0.000    0.000    0.000
 TMO           NAC    N    NT        1.000     -1.207    0.000    0.827
 TMO           CAB    C    CH3       0.000     -2.297   -0.668    0.102
 TMO           HABB   H    H         0.000     -2.018   -1.666   -0.114
 TMO           HABA   H    H         0.000     -3.171   -0.668    0.700
 TMO           HAB    H    H         0.000     -2.489   -0.152   -0.803
 TMO           CAD    C    CH3       0.000     -0.942   -0.717    2.081
 TMO           HADB   H    H         0.000     -0.662   -1.715    1.865
 TMO           HADA   H    H         0.000     -0.156   -0.236    2.604
 TMO           HAD    H    H         0.000     -1.815   -0.717    2.680
 TMO           CAA    C    CH3       0.000     -1.595    1.385    1.128
 TMO           HAAB   H    H         0.000     -1.787    1.902    0.224
 TMO           HAAA   H    H         0.000     -2.468    1.385    1.727
 TMO           HAA    H    H         0.000     -0.809    1.866    1.649
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
 TMO      OAE    n/a    NAC    START
 TMO      NAC    OAE    CAA    .
 TMO      CAB    NAC    HAB    .
 TMO      HABB   CAB    .      .
 TMO      HABA   CAB    .      .
 TMO      HAB    CAB    .      .
 TMO      CAD    NAC    HAD    .
 TMO      HADB   CAD    .      .
 TMO      HADA   CAD    .      .
 TMO      HAD    CAD    .      .
 TMO      CAA    NAC    HAA    .
 TMO      HAAB   CAA    .      .
 TMO      HAAA   CAA    .      .
 TMO      HAA    CAA    .      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
 TMO      CAA    NAC       single      1.469    0.020
 TMO      HAA    CAA       single      1.059    0.020
 TMO      HAAA   CAA       single      1.059    0.020
 TMO      HAAB   CAA       single      1.059    0.020
 TMO      CAD    NAC       single      1.469    0.020
 TMO      CAB    NAC       single      1.469    0.020
 TMO      NAC    OAE       single      1.250    0.020
 TMO      HAD    CAD       single      1.059    0.020
 TMO      HADA   CAD       single      1.059    0.020
 TMO      HADB   CAD       single      1.059    0.020
 TMO      HAB    CAB       single      1.059    0.020
 TMO      HABA   CAB       single      1.059    0.020
 TMO      HABB   CAB       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
 TMO      OAE    NAC    CAB     109.500    3.000
 TMO      OAE    NAC    CAD     109.500    3.000
 TMO      OAE    NAC    CAA     109.500    3.000
 TMO      CAB    NAC    CAD     109.470    3.000
 TMO      CAB    NAC    CAA     109.470    3.000
 TMO      CAD    NAC    CAA     109.470    3.000
 TMO      NAC    CAB    HABB    109.470    3.000
 TMO      NAC    CAB    HABA    109.470    3.000
 TMO      NAC    CAB    HAB     109.470    3.000
 TMO      HABB   CAB    HABA    109.470    3.000
 TMO      HABB   CAB    HAB     109.470    3.000
 TMO      HABA   CAB    HAB     109.470    3.000
 TMO      NAC    CAD    HADB    109.470    3.000
 TMO      NAC    CAD    HADA    109.470    3.000
 TMO      NAC    CAD    HAD     109.470    3.000
 TMO      HADB   CAD    HADA    109.470    3.000
 TMO      HADB   CAD    HAD     109.470    3.000
 TMO      HADA   CAD    HAD     109.470    3.000
 TMO      NAC    CAA    HAAB    109.470    3.000
 TMO      NAC    CAA    HAAA    109.470    3.000
 TMO      NAC    CAA    HAA     109.470    3.000
 TMO      HAAB   CAA    HAAA    109.470    3.000
 TMO      HAAB   CAA    HAA     109.470    3.000
 TMO      HAAA   CAA    HAA     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
 TMO      var_1    OAE    NAC    CAB    HAB      -59.968   20.000   1
 TMO      var_2    OAE    NAC    CAD    HAD      180.000   20.000   1
 TMO      var_3    OAE    NAC    CAA    HAA      -59.954   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
 TMO      chir_01  NAC    CAA    CAD    CAB       negativ
# ------------------------------------------------------
