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
2MM      2MM 'N,N-dimethyl-L-methionine           ' non-polymer        25  11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2MM
#
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
 2MM           OXT    O    OC       -0.500      0.000    0.000    0.000
 2MM           C      C    C         0.000     -1.156    0.310   -0.364
 2MM           O      O    OC       -0.500     -1.335    0.874   -1.465
 2MM           CA     C    CH1       0.000     -2.334    0.001    0.525
 2MM           HA     H    H         0.000     -2.029    0.082    1.577
 2MM           N      N    NT        0.000     -3.417    0.956    0.253
 2MM           CN1    C    CH3       0.000     -3.988    0.737   -1.082
 2MM           HN1B   H    H         0.000     -4.742    1.457   -1.265
 2MM           HN1A   H    H         0.000     -3.225    0.831   -1.811
 2MM           HN1    H    H         0.000     -4.407   -0.234   -1.132
 2MM           CN2    C    CH3       0.000     -2.948    2.340    0.406
 2MM           HN2B   H    H         0.000     -3.761    3.005    0.272
 2MM           HN2A   H    H         0.000     -2.541    2.470    1.375
 2MM           HN2    H    H         0.000     -2.203    2.542   -0.320
 2MM           CB     C    CH2       0.000     -2.825   -1.421    0.244
 2MM           HB     H    H         0.000     -1.995   -2.121    0.360
 2MM           HBA    H    H         0.000     -3.209   -1.478   -0.776
 2MM           CG     C    CH2       0.000     -3.939   -1.780    1.231
 2MM           HG     H    H         0.000     -4.767   -1.078    1.115
 2MM           HGA    H    H         0.000     -3.554   -1.721    2.251
 2MM           SD     S    S2        0.000     -4.521   -3.465    0.899
 2MM           CE     C    CH3       0.000     -5.816   -3.703    2.147
 2MM           HEB    H    H         0.000     -6.582   -2.979    2.019
 2MM           HEA    H    H         0.000     -6.240   -4.673    2.051
 2MM           HE     H    H         0.000     -5.405   -3.602    3.122
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
 2MM      OXT    n/a    C      START
 2MM      C      OXT    CA     .
 2MM      O      C      .      .
 2MM      CA     C      CB     .
 2MM      HA     CA     .      .
 2MM      N      CA     CN2    .
 2MM      CN1    N      HN1    .
 2MM      HN1B   CN1    .      .
 2MM      HN1A   CN1    .      .
 2MM      HN1    CN1    .      .
 2MM      CN2    N      HN2    .
 2MM      HN2B   CN2    .      .
 2MM      HN2A   CN2    .      .
 2MM      HN2    CN2    .      .
 2MM      CB     CA     CG     .
 2MM      HB     CB     .      .
 2MM      HBA    CB     .      .
 2MM      CG     CB     SD     .
 2MM      HG     CG     .      .
 2MM      HGA    CG     .      .
 2MM      SD     CG     CE     .
 2MM      CE     SD     HE     .
 2MM      HEB    CE     .      .
 2MM      HEA    CE     .      .
 2MM      HE     CE     .      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
 2MM      CE     SD        single      1.762    0.020
 2MM      HE     CE        single      1.059    0.020
 2MM      HEA    CE        single      1.059    0.020
 2MM      HEB    CE        single      1.059    0.020
 2MM      SD     CG        single      1.762    0.020
 2MM      CG     CB        single      1.524    0.020
 2MM      HG     CG        single      1.092    0.020
 2MM      HGA    CG        single      1.092    0.020
 2MM      CB     CA        single      1.524    0.020
 2MM      HB     CB        single      1.092    0.020
 2MM      HBA    CB        single      1.092    0.020
 2MM      CA     C         single      1.500    0.020
 2MM      N      CA        single      1.469    0.020
 2MM      HA     CA        single      1.099    0.020
 2MM      O      C         deloc       1.250    0.020
 2MM      C      OXT       deloc       1.250    0.020
 2MM      CN2    N         single      1.469    0.020
 2MM      CN1    N         single      1.469    0.020
 2MM      HN2    CN2       single      1.059    0.020
 2MM      HN2A   CN2       single      1.059    0.020
 2MM      HN2B   CN2       single      1.059    0.020
 2MM      HN1    CN1       single      1.059    0.020
 2MM      HN1A   CN1       single      1.059    0.020
 2MM      HN1B   CN1       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
 2MM      OXT    C      O       123.000    3.000
 2MM      OXT    C      CA      118.500    3.000
 2MM      O      C      CA      118.500    3.000
 2MM      C      CA     HA      108.810    3.000
 2MM      C      CA     N       109.500    3.000
 2MM      C      CA     CB      109.470    3.000
 2MM      HA     CA     N       109.500    3.000
 2MM      HA     CA     CB      108.340    3.000
 2MM      N      CA     CB      109.500    3.000
 2MM      CA     N      CN1     109.470    3.000
 2MM      CA     N      CN2     109.470    3.000
 2MM      CN1    N      CN2     109.470    3.000
 2MM      N      CN1    HN1B    109.470    3.000
 2MM      N      CN1    HN1A    109.470    3.000
 2MM      N      CN1    HN1     109.470    3.000
 2MM      HN1B   CN1    HN1A    109.470    3.000
 2MM      HN1B   CN1    HN1     109.470    3.000
 2MM      HN1A   CN1    HN1     109.470    3.000
 2MM      N      CN2    HN2B    109.470    3.000
 2MM      N      CN2    HN2A    109.470    3.000
 2MM      N      CN2    HN2     109.470    3.000
 2MM      HN2B   CN2    HN2A    109.470    3.000
 2MM      HN2B   CN2    HN2     109.470    3.000
 2MM      HN2A   CN2    HN2     109.470    3.000
 2MM      CA     CB     HB      109.470    3.000
 2MM      CA     CB     HBA     109.470    3.000
 2MM      CA     CB     CG      111.000    3.000
 2MM      HB     CB     HBA     107.900    3.000
 2MM      HB     CB     CG      109.470    3.000
 2MM      HBA    CB     CG      109.470    3.000
 2MM      CB     CG     HG      109.470    3.000
 2MM      CB     CG     HGA     109.470    3.000
 2MM      CB     CG     SD      109.500    3.000
 2MM      HG     CG     HGA     107.900    3.000
 2MM      HG     CG     SD      109.500    3.000
 2MM      HGA    CG     SD      109.500    3.000
 2MM      CG     SD     CE      103.023    3.000
 2MM      SD     CE     HEB     109.500    3.000
 2MM      SD     CE     HEA     109.500    3.000
 2MM      SD     CE     HE      109.500    3.000
 2MM      HEB    CE     HEA     109.470    3.000
 2MM      HEB    CE     HE      109.470    3.000
 2MM      HEA    CE     HE      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
 2MM      var_1    OXT    C      CA     CB       -86.726   20.000   3
 2MM      var_2    C      CA     N      CN2      -55.318   20.000   1
 2MM      var_3    CA     N      CN1    HN1       61.877   20.000   1
 2MM      var_4    CA     N      CN2    HN2       63.937   20.000   1
 2MM      var_5    C      CA     CB     CG       174.989   20.000   3
 2MM      var_6    CA     CB     CG     SD      -179.996   20.000   3
 2MM      var_7    CB     CG     SD     CE      -179.998   20.000   1
 2MM      var_8    CG     SD     CE     HE       -59.974   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
 2MM      chir_01  CA     CB     C      N         negativ
 2MM      chir_02  N      CA     CN2    CN1       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
 2MM      plan-1    C         0.020
 2MM      plan-1    CA        0.000
 2MM      plan-1    O         0.000
 2MM      plan-1    OXT       0.000
# ------------------------------------------------------
