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
4MM      4MM '(1S)-1-carboxy-N,N,N-trimethyl-3-(me' non-polymer        29  12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_4MM
#
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
 4MM           O      O    OC       -0.500      0.000    0.000    0.000
 4MM           CAJ    C    C         0.000     -0.778    0.378   -0.904
 4MM           OXT    O    OC       -0.500     -0.392    1.214   -1.752
 4MM           CAK    C    CH1       0.000     -2.178   -0.173   -0.973
 4MM           HAK    H    H         0.000     -2.574   -0.043   -1.990
 4MM           NAL    N    NT        1.000     -2.159   -1.602   -0.633
 4MM           CAD    C    CH3       0.000     -3.294   -2.274   -1.279
 4MM           HADB   H    H         0.000     -3.408   -3.245   -0.871
 4MM           HADA   H    H         0.000     -4.178   -1.715   -1.111
 4MM           HAD    H    H         0.000     -3.115   -2.348   -2.320
 4MM           CAC    C    CH3       0.000     -2.260   -1.761    0.824
 4MM           HACB   H    H         0.000     -2.125   -2.780    1.079
 4MM           HACA   H    H         0.000     -1.513   -1.177    1.296
 4MM           HAC    H    H         0.000     -3.216   -1.440    1.149
 4MM           CAB    C    CH3       0.000     -0.903   -2.201   -1.104
 4MM           HABB   H    H         0.000     -1.006   -3.254   -1.139
 4MM           HABA   H    H         0.000     -0.679   -1.835   -2.072
 4MM           HAB    H    H         0.000     -0.119   -1.945   -0.440
 4MM           CAH    C    CH2       0.000     -3.069    0.575    0.021
 4MM           HAH    H    H         0.000     -3.004    1.648   -0.168
 4MM           HAHA   H    H         0.000     -2.735    0.364    1.039
 4MM           CAG    C    CH2       0.000     -4.519    0.113   -0.147
 4MM           HAG    H    H         0.000     -4.604   -0.934    0.151
 4MM           HAGA   H    H         0.000     -4.814    0.217   -1.193
 4MM           SAI    S    S2        0.000     -5.602    1.131    0.894
 4MM           CAA    C    CH3       0.000     -7.248    0.444    0.563
 4MM           HAAB   H    H         0.000     -7.479    0.534   -0.470
 4MM           HAAA   H    H         0.000     -7.274   -0.583    0.833
 4MM           HAA    H    H         0.000     -7.980    0.968    1.127
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
 4MM      O      n/a    CAJ    START
 4MM      CAJ    O      CAK    .
 4MM      OXT    CAJ    .      .
 4MM      CAK    CAJ    CAH    .
 4MM      HAK    CAK    .      .
 4MM      NAL    CAK    CAB    .
 4MM      CAD    NAL    HAD    .
 4MM      HADB   CAD    .      .
 4MM      HADA   CAD    .      .
 4MM      HAD    CAD    .      .
 4MM      CAC    NAL    HAC    .
 4MM      HACB   CAC    .      .
 4MM      HACA   CAC    .      .
 4MM      HAC    CAC    .      .
 4MM      CAB    NAL    HAB    .
 4MM      HABB   CAB    .      .
 4MM      HABA   CAB    .      .
 4MM      HAB    CAB    .      .
 4MM      CAH    CAK    CAG    .
 4MM      HAH    CAH    .      .
 4MM      HAHA   CAH    .      .
 4MM      CAG    CAH    SAI    .
 4MM      HAG    CAG    .      .
 4MM      HAGA   CAG    .      .
 4MM      SAI    CAG    CAA    .
 4MM      CAA    SAI    HAA    .
 4MM      HAAB   CAA    .      .
 4MM      HAAA   CAA    .      .
 4MM      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
 4MM      OXT    CAJ       deloc       1.250    0.020
 4MM      CAA    SAI       single      1.762    0.020
 4MM      HAA    CAA       single      1.059    0.020
 4MM      HAAA   CAA       single      1.059    0.020
 4MM      HAAB   CAA       single      1.059    0.020
 4MM      SAI    CAG       single      1.762    0.020
 4MM      CAG    CAH       single      1.524    0.020
 4MM      HAG    CAG       single      1.092    0.020
 4MM      HAGA   CAG       single      1.092    0.020
 4MM      CAH    CAK       single      1.524    0.020
 4MM      HAH    CAH       single      1.092    0.020
 4MM      HAHA   CAH       single      1.092    0.020
 4MM      CAK    CAJ       single      1.500    0.020
 4MM      NAL    CAK       single      1.469    0.020
 4MM      HAK    CAK       single      1.099    0.020
 4MM      CAJ    O         deloc       1.250    0.020
 4MM      CAC    NAL       single      1.469    0.020
 4MM      CAD    NAL       single      1.469    0.020
 4MM      CAB    NAL       single      1.469    0.020
 4MM      HAB    CAB       single      1.059    0.020
 4MM      HABA   CAB       single      1.059    0.020
 4MM      HABB   CAB       single      1.059    0.020
 4MM      HAC    CAC       single      1.059    0.020
 4MM      HACA   CAC       single      1.059    0.020
 4MM      HACB   CAC       single      1.059    0.020
 4MM      HAD    CAD       single      1.059    0.020
 4MM      HADA   CAD       single      1.059    0.020
 4MM      HADB   CAD       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
 4MM      O      CAJ    OXT     123.000    3.000
 4MM      O      CAJ    CAK     118.500    3.000
 4MM      OXT    CAJ    CAK     118.500    3.000
 4MM      CAJ    CAK    HAK     108.810    3.000
 4MM      CAJ    CAK    NAL     109.500    3.000
 4MM      CAJ    CAK    CAH     109.470    3.000
 4MM      HAK    CAK    NAL     109.500    3.000
 4MM      HAK    CAK    CAH     108.340    3.000
 4MM      NAL    CAK    CAH     109.500    3.000
 4MM      CAK    NAL    CAD     109.470    3.000
 4MM      CAK    NAL    CAC     109.470    3.000
 4MM      CAK    NAL    CAB     109.470    3.000
 4MM      CAD    NAL    CAC     109.470    3.000
 4MM      CAD    NAL    CAB     109.470    3.000
 4MM      CAC    NAL    CAB     109.470    3.000
 4MM      NAL    CAD    HADB    109.470    3.000
 4MM      NAL    CAD    HADA    109.470    3.000
 4MM      NAL    CAD    HAD     109.470    3.000
 4MM      HADB   CAD    HADA    109.470    3.000
 4MM      HADB   CAD    HAD     109.470    3.000
 4MM      HADA   CAD    HAD     109.470    3.000
 4MM      NAL    CAC    HACB    109.470    3.000
 4MM      NAL    CAC    HACA    109.470    3.000
 4MM      NAL    CAC    HAC     109.470    3.000
 4MM      HACB   CAC    HACA    109.470    3.000
 4MM      HACB   CAC    HAC     109.470    3.000
 4MM      HACA   CAC    HAC     109.470    3.000
 4MM      NAL    CAB    HABB    109.470    3.000
 4MM      NAL    CAB    HABA    109.470    3.000
 4MM      NAL    CAB    HAB     109.470    3.000
 4MM      HABB   CAB    HABA    109.470    3.000
 4MM      HABB   CAB    HAB     109.470    3.000
 4MM      HABA   CAB    HAB     109.470    3.000
 4MM      CAK    CAH    HAH     109.470    3.000
 4MM      CAK    CAH    HAHA    109.470    3.000
 4MM      CAK    CAH    CAG     111.000    3.000
 4MM      HAH    CAH    HAHA    107.900    3.000
 4MM      HAH    CAH    CAG     109.470    3.000
 4MM      HAHA   CAH    CAG     109.470    3.000
 4MM      CAH    CAG    HAG     109.470    3.000
 4MM      CAH    CAG    HAGA    109.470    3.000
 4MM      CAH    CAG    SAI     109.500    3.000
 4MM      HAG    CAG    HAGA    107.900    3.000
 4MM      HAG    CAG    SAI     109.500    3.000
 4MM      HAGA   CAG    SAI     109.500    3.000
 4MM      CAG    SAI    CAA     102.973    3.000
 4MM      SAI    CAA    HAAB    109.500    3.000
 4MM      SAI    CAA    HAAA    109.500    3.000
 4MM      SAI    CAA    HAA     109.500    3.000
 4MM      HAAB   CAA    HAAA    109.470    3.000
 4MM      HAAB   CAA    HAA     109.470    3.000
 4MM      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
 4MM      var_1    O      CAJ    CAK    CAH       81.138   20.000   3
 4MM      var_2    CAJ    CAK    NAL    CAB      -33.417   20.000   1
 4MM      var_3    CAK    NAL    CAD    HAD       72.354   20.000   1
 4MM      var_4    CAK    NAL    CAC    HAC       67.027   20.000   1
 4MM      var_5    CAK    NAL    CAB    HAB       77.557   20.000   1
 4MM      var_6    CAJ    CAK    CAH    CAG      174.367   20.000   3
 4MM      var_7    CAK    CAH    CAG    SAI     -173.562   20.000   3
 4MM      var_8    CAH    CAG    SAI    CAA      179.999   20.000   1
 4MM      var_9    CAG    SAI    CAA    HAA      179.957   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
 4MM      chir_01  CAK    CAH    CAJ    NAL       negativ
 4MM      chir_02  NAL    CAK    CAB    CAC       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
 4MM      plan-1    CAJ       0.020
 4MM      plan-1    OXT       0.000
 4MM      plan-1    CAK       0.000
 4MM      plan-1    O         0.000
# ------------------------------------------------------
