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
3MM      3MM '(1R)-1-CARBOXY-N,N,N-TRIMETHYL-3-(ME' non-polymer        29  12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_3MM
#
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
 3MM           OXT    O    OC       -0.500      0.000    0.000    0.000
 3MM           CAJ    C    C         0.000     -1.159    0.064    0.467
 3MM           OAF    O    OC       -0.500     -1.330    0.203    1.699
 3MM           CAK    C    CH1       0.000     -2.348   -0.026   -0.454
 3MM           HAK    H    H         0.000     -2.047    0.263   -1.471
 3MM           NAL    N    NT        1.000     -3.404    0.878    0.020
 3MM           CAD    C    CH3       0.000     -4.266    1.258   -1.107
 3MM           H3AD   H    H         0.000     -4.908    2.046   -0.810
 3MM           H2AD   H    H         0.000     -3.666    1.579   -1.918
 3MM           H1AD   H    H         0.000     -4.846    0.423   -1.405
 3MM           CAC    C    CH3       0.000     -2.795    2.084    0.597
 3MM           H3AC   H    H         0.000     -3.555    2.722    0.966
 3MM           H2AC   H    H         0.000     -2.150    1.808    1.391
 3MM           H1AC   H    H         0.000     -2.240    2.591   -0.149
 3MM           CAB    C    CH3       0.000     -4.208    0.198    1.044
 3MM           H3AB   H    H         0.000     -4.875    0.891    1.487
 3MM           H2AB   H    H         0.000     -4.761   -0.587    0.596
 3MM           H1AB   H    H         0.000     -3.569   -0.202    1.788
 3MM           CAH    C    CH2       0.000     -2.875   -1.462   -0.468
 3MM           H1AH   H    H         0.000     -3.268   -1.713    0.519
 3MM           H2AH   H    H         0.000     -2.060   -2.145   -0.718
 3MM           CAG    C    CH2       0.000     -3.987   -1.588   -1.510
 3MM           H1AG   H    H         0.000     -3.633   -1.202   -2.468
 3MM           H2AG   H    H         0.000     -4.856   -1.012   -1.185
 3MM           SAI    S    S2        0.000     -4.450   -3.332   -1.693
 3MM           CAA    C    CH3       0.000     -5.760   -3.277   -2.948
 3MM           H3AA   H    H         0.000     -5.382   -2.863   -3.851
 3MM           H2AA   H    H         0.000     -6.118   -4.258   -3.144
 3MM           H1AA   H    H         0.000     -6.568   -2.678   -2.606
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
 3MM      OXT    n/a    CAJ    START
 3MM      CAJ    OXT    CAK    .
 3MM      OAF    CAJ    .      .
 3MM      CAK    CAJ    CAH    .
 3MM      HAK    CAK    .      .
 3MM      NAL    CAK    CAB    .
 3MM      CAD    NAL    H1AD   .
 3MM      H3AD   CAD    .      .
 3MM      H2AD   CAD    .      .
 3MM      H1AD   CAD    .      .
 3MM      CAC    NAL    H1AC   .
 3MM      H3AC   CAC    .      .
 3MM      H2AC   CAC    .      .
 3MM      H1AC   CAC    .      .
 3MM      CAB    NAL    H1AB   .
 3MM      H3AB   CAB    .      .
 3MM      H2AB   CAB    .      .
 3MM      H1AB   CAB    .      .
 3MM      CAH    CAK    CAG    .
 3MM      H1AH   CAH    .      .
 3MM      H2AH   CAH    .      .
 3MM      CAG    CAH    SAI    .
 3MM      H1AG   CAG    .      .
 3MM      H2AG   CAG    .      .
 3MM      SAI    CAG    CAA    .
 3MM      CAA    SAI    H1AA   .
 3MM      H3AA   CAA    .      .
 3MM      H2AA   CAA    .      .
 3MM      H1AA   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
 3MM      CAA    SAI       single      1.762    0.020
 3MM      SAI    CAG       single      1.762    0.020
 3MM      CAG    CAH       single      1.524    0.020
 3MM      CAH    CAK       single      1.524    0.020
 3MM      CAK    CAJ       single      1.500    0.020
 3MM      NAL    CAK       single      1.469    0.020
 3MM      OAF    CAJ       deloc       1.250    0.020
 3MM      CAJ    OXT       deloc       1.250    0.020
 3MM      CAB    NAL       single      1.469    0.020
 3MM      CAC    NAL       single      1.469    0.020
 3MM      CAD    NAL       single      1.469    0.020
 3MM      H1AA   CAA       single      1.059    0.020
 3MM      H2AA   CAA       single      1.059    0.020
 3MM      H3AA   CAA       single      1.059    0.020
 3MM      H1AG   CAG       single      1.092    0.020
 3MM      H2AG   CAG       single      1.092    0.020
 3MM      H1AH   CAH       single      1.092    0.020
 3MM      H2AH   CAH       single      1.092    0.020
 3MM      HAK    CAK       single      1.099    0.020
 3MM      H1AB   CAB       single      1.059    0.020
 3MM      H2AB   CAB       single      1.059    0.020
 3MM      H3AB   CAB       single      1.059    0.020
 3MM      H1AC   CAC       single      1.059    0.020
 3MM      H2AC   CAC       single      1.059    0.020
 3MM      H3AC   CAC       single      1.059    0.020
 3MM      H1AD   CAD       single      1.059    0.020
 3MM      H2AD   CAD       single      1.059    0.020
 3MM      H3AD   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
 3MM      OXT    CAJ    OAF     123.000    3.000
 3MM      OXT    CAJ    CAK     118.500    3.000
 3MM      OAF    CAJ    CAK     118.500    3.000
 3MM      CAJ    CAK    HAK     108.810    3.000
 3MM      CAJ    CAK    NAL     109.500    3.000
 3MM      CAJ    CAK    CAH     109.470    3.000
 3MM      HAK    CAK    NAL     109.500    3.000
 3MM      HAK    CAK    CAH     108.340    3.000
 3MM      NAL    CAK    CAH     109.500    3.000
 3MM      CAK    NAL    CAD     109.470    3.000
 3MM      CAK    NAL    CAC     109.470    3.000
 3MM      CAK    NAL    CAB     109.470    3.000
 3MM      CAD    NAL    CAC     109.470    3.000
 3MM      CAD    NAL    CAB     109.470    3.000
 3MM      CAC    NAL    CAB     109.470    3.000
 3MM      NAL    CAD    H3AD    109.470    3.000
 3MM      NAL    CAD    H2AD    109.470    3.000
 3MM      NAL    CAD    H1AD    109.470    3.000
 3MM      H3AD   CAD    H2AD    109.470    3.000
 3MM      H3AD   CAD    H1AD    109.470    3.000
 3MM      H2AD   CAD    H1AD    109.470    3.000
 3MM      NAL    CAC    H3AC    109.470    3.000
 3MM      NAL    CAC    H2AC    109.470    3.000
 3MM      NAL    CAC    H1AC    109.470    3.000
 3MM      H3AC   CAC    H2AC    109.470    3.000
 3MM      H3AC   CAC    H1AC    109.470    3.000
 3MM      H2AC   CAC    H1AC    109.470    3.000
 3MM      NAL    CAB    H3AB    109.470    3.000
 3MM      NAL    CAB    H2AB    109.470    3.000
 3MM      NAL    CAB    H1AB    109.470    3.000
 3MM      H3AB   CAB    H2AB    109.470    3.000
 3MM      H3AB   CAB    H1AB    109.470    3.000
 3MM      H2AB   CAB    H1AB    109.470    3.000
 3MM      CAK    CAH    H1AH    109.470    3.000
 3MM      CAK    CAH    H2AH    109.470    3.000
 3MM      CAK    CAH    CAG     111.000    3.000
 3MM      H1AH   CAH    H2AH    107.900    3.000
 3MM      H1AH   CAH    CAG     109.470    3.000
 3MM      H2AH   CAH    CAG     109.470    3.000
 3MM      CAH    CAG    H1AG    109.470    3.000
 3MM      CAH    CAG    H2AG    109.470    3.000
 3MM      CAH    CAG    SAI     109.500    3.000
 3MM      H1AG   CAG    H2AG    107.900    3.000
 3MM      H1AG   CAG    SAI     109.500    3.000
 3MM      H2AG   CAG    SAI     109.500    3.000
 3MM      CAG    SAI    CAA     102.997    3.000
 3MM      SAI    CAA    H3AA    109.500    3.000
 3MM      SAI    CAA    H2AA    109.500    3.000
 3MM      SAI    CAA    H1AA    109.500    3.000
 3MM      H3AA   CAA    H2AA    109.470    3.000
 3MM      H3AA   CAA    H1AA    109.470    3.000
 3MM      H2AA   CAA    H1AA    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
 3MM      var_1    OXT    CAJ    CAK    CAH       97.089   20.000   3
 3MM      var_2    CAJ    CAK    NAL    CAB      -85.009   20.000   1
 3MM      var_3    CAK    NAL    CAD    H1AD      70.696   20.000   1
 3MM      var_4    CAK    NAL    CAC    H1AC      61.758   20.000   1
 3MM      var_5    CAK    NAL    CAB    H1AB      51.710   20.000   1
 3MM      var_6    CAJ    CAK    CAH    CAG     -174.169   20.000   3
 3MM      var_7    CAK    CAH    CAG    SAI      172.089   20.000   3
 3MM      var_8    CAH    CAG    SAI    CAA      179.995   20.000   1
 3MM      var_9    CAG    SAI    CAA    H1AA     -59.978   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
 3MM      chir_01  CAK    CAH    CAJ    NAL       positiv
 3MM      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
 3MM      plan-1    CAJ       0.020
 3MM      plan-1    CAK       0.000
 3MM      plan-1    OAF       0.000
 3MM      plan-1    OXT       0.000
# ------------------------------------------------------
