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
OMT      OMT 'S-DIOXYMETHIONINE                   ' peptide            21  11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_OMT
#
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
 OMT           N      N    NH2       0.000      0.000    0.000    0.000
 OMT           HN1    H    H         0.000      0.728    0.527   -0.468
 OMT           HN2    H    H         0.000      0.117   -0.251    0.975
 OMT           CA     C    CH1       0.000     -1.213   -0.397   -0.728
 OMT           HA     H    H         0.000     -1.252   -1.492   -0.806
 OMT           CB     C    CH2       0.000     -2.446    0.104    0.024
 OMT           HB2    H    H         0.000     -3.347   -0.191   -0.519
 OMT           HB3    H    H         0.000     -2.408    1.192    0.099
 OMT           CG     C    CH2       0.000     -2.472   -0.505    1.426
 OMT           HG2    H    H         0.000     -1.569   -0.210    1.966
 OMT           HG3    H    H         0.000     -2.508   -1.594    1.348
 OMT           SD     S    ST        0.000     -3.934    0.088    2.319
 OMT           OD1    O    OS        0.000     -5.100   -0.418    1.685
 OMT           CE     C    CH3       0.000     -3.694   -0.779    3.893
 OMT           HE3    H    H         0.000     -3.680   -1.839    3.751
 OMT           HE2    H    H         0.000     -2.769   -0.498    4.351
 OMT           HE1    H    H         0.000     -4.481   -0.552    4.582
 OMT           OD2    O    OS        0.000     -3.806    1.487    2.537
 OMT           C      C    C         0.000     -1.188    0.203   -2.109
 OMT           O      O    OC       -0.500     -0.607    1.293   -2.308
 OMT           OXT    O    OC       -0.500     -1.748   -0.388   -3.060
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
 OMT      N      n/a    CA     START
 OMT      HN1    N      .      .
 OMT      HN2    N      .      .
 OMT      CA     N      C      .
 OMT      HA     CA     .      .
 OMT      CB     CA     CG     .
 OMT      HB2    CB     .      .
 OMT      HB3    CB     .      .
 OMT      CG     CB     SD     .
 OMT      HG2    CG     .      .
 OMT      HG3    CG     .      .
 OMT      SD     CG     OD2    .
 OMT      OD1    SD     .      .
 OMT      CE     SD     HE1    .
 OMT      HE3    CE     .      .
 OMT      HE2    CE     .      .
 OMT      HE1    CE     .      .
 OMT      OD2    SD     .      .
 OMT      C      CA     .      END
 OMT      O      C      .      .
 OMT      OXT    C      .      .
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
 OMT      CA     N         single      1.450    0.020
 OMT      CB     CA        single      1.524    0.020
 OMT      C      CA        single      1.500    0.020
 OMT      HA     CA        single      1.099    0.020
 OMT      CG     CB        single      1.524    0.020
 OMT      HB2    CB        single      1.092    0.020
 OMT      HB3    CB        single      1.092    0.020
 OMT      SD     CG        single      1.662    0.020
 OMT      HG2    CG        single      1.092    0.020
 OMT      HG3    CG        single      1.092    0.020
 OMT      CE     SD        single      1.662    0.020
 OMT      OD1    SD        double      1.436    0.020
 OMT      OD2    SD        double      1.436    0.020
 OMT      HE1    CE        single      1.059    0.020
 OMT      HE2    CE        single      1.059    0.020
 OMT      HE3    CE        single      1.059    0.020
 OMT      O      C         deloc       1.250    0.020
 OMT      OXT    C         deloc       1.250    0.020
 OMT      HN1    N         single      1.010    0.020
 OMT      HN2    N         single      1.010    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
 OMT      HN1    N      HN2     120.000    3.000
 OMT      HN1    N      CA      120.000    3.000
 OMT      HN2    N      CA      120.000    3.000
 OMT      N      CA     HA      109.470    3.000
 OMT      N      CA     CB      109.470    3.000
 OMT      N      CA     C       109.470    3.000
 OMT      HA     CA     CB      108.340    3.000
 OMT      HA     CA     C       108.810    3.000
 OMT      CB     CA     C       109.470    3.000
 OMT      CA     CB     HB2     109.470    3.000
 OMT      CA     CB     HB3     109.470    3.000
 OMT      CA     CB     CG      111.000    3.000
 OMT      HB2    CB     HB3     107.900    3.000
 OMT      HB2    CB     CG      109.470    3.000
 OMT      HB3    CB     CG      109.470    3.000
 OMT      CB     CG     HG2     109.470    3.000
 OMT      CB     CG     HG3     109.470    3.000
 OMT      CB     CG     SD      109.500    3.000
 OMT      HG2    CG     HG3     107.900    3.000
 OMT      HG2    CG     SD      109.500    3.000
 OMT      HG3    CG     SD      109.500    3.000
 OMT      CG     SD     OD1     109.500    3.000
 OMT      CG     SD     CE      109.500    3.000
 OMT      CG     SD     OD2     109.500    3.000
 OMT      OD1    SD     CE      109.500    3.000
 OMT      OD1    SD     OD2     109.500    3.000
 OMT      CE     SD     OD2     109.500    3.000
 OMT      SD     CE     HE3     109.500    3.000
 OMT      SD     CE     HE2     109.500    3.000
 OMT      SD     CE     HE1     109.500    3.000
 OMT      HE3    CE     HE2     109.470    3.000
 OMT      HE3    CE     HE1     109.470    3.000
 OMT      HE2    CE     HE1     109.470    3.000
 OMT      CA     C      O       118.500    3.000
 OMT      CA     C      OXT     118.500    3.000
 OMT      O      C      OXT     123.000    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
 OMT      var_1    HN2    N      CA     C        175.000   20.000   1
 OMT      var_2    N      CA     CB     CG       -59.952   20.000   3
 OMT      var_3    CA     CB     CG     SD       179.993   20.000   3
 OMT      var_4    CB     CG     SD     OD2      -66.057   20.000   1
 OMT      var_5    CG     SD     CE     HE1      179.973   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
 OMT      chir_01  CA     N      CB     C         negativ
 OMT      chir_02  SD     CG     CE     OD1       positiv
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
 OMT      plan-1    N         0.020
 OMT      plan-1    CA        0.020
 OMT      plan-1    HN1       0.020
 OMT      plan-1    HN2       0.020
 OMT      plan-2    C         0.020
 OMT      plan-2    CA        0.020
 OMT      plan-2    O         0.020
 OMT      plan-2    OXT       0.020
# ------------------------------------------------------
