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
MLY      MLY 'N-DIMETHYL-LYSINE                   ' peptide            29  12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MLY
#
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
 MLY           N      N    NH2       0.000      0.000    0.000    0.000
 MLY           HN1    H    H         0.000      0.863   -0.521   -0.105
 MLY           HN2    H    H         0.000     -0.569    0.189   -0.817
 MLY           CA     C    CH1       0.000     -0.423    0.477    1.324
 MLY           HA     H    H         0.000     -0.419    1.576    1.336
 MLY           CB     C    CH2       0.000     -1.835   -0.030    1.620
 MLY           HB2    H    H         0.000     -2.149    0.324    2.604
 MLY           HB3    H    H         0.000     -1.839   -1.122    1.610
 MLY           CG     C    CH2       0.000     -2.800    0.494    0.557
 MLY           HG2    H    H         0.000     -2.483    0.139   -0.426
 MLY           HG3    H    H         0.000     -2.793    1.586    0.568
 MLY           CD     C    CH2       0.000     -4.212   -0.013    0.853
 MLY           HD2    H    H         0.000     -4.525    0.342    1.838
 MLY           HD3    H    H         0.000     -4.215   -1.105    0.843
 MLY           CE     C    CH2       0.000     -5.178    0.511   -0.210
 MLY           HE2    H    H         0.000     -4.861    0.158   -1.193
 MLY           HE3    H    H         0.000     -5.173    1.603   -0.197
 MLY           NZ     N    NT        0.000     -6.533    0.024    0.075
 MLY           CH2    C    CH3       0.000     -6.505   -1.433   -0.104
 MLY           HH23   H    H         0.000     -7.487   -1.819   -0.013
 MLY           HH22   H    H         0.000     -6.122   -1.664   -1.064
 MLY           HH21   H    H         0.000     -5.885   -1.868    0.637
 MLY           CH1    C    CH3       0.000     -7.406    0.561   -0.977
 MLY           HH13   H    H         0.000     -7.375    1.619   -0.955
 MLY           HH12   H    H         0.000     -7.073    0.217   -1.922
 MLY           HH11   H    H         0.000     -8.400    0.234   -0.812
 MLY           C      C    C         0.000      0.528   -0.039    2.371
 MLY           O      O    OC       -0.500      1.112   -1.133    2.202
 MLY           OXT    O    OC       -0.500      0.735    0.624    3.411
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
 MLY      N      n/a    CA     START
 MLY      HN1    N      .      .
 MLY      HN2    N      .      .
 MLY      CA     N      C      .
 MLY      HA     CA     .      .
 MLY      CB     CA     CG     .
 MLY      HB2    CB     .      .
 MLY      HB3    CB     .      .
 MLY      CG     CB     CD     .
 MLY      HG2    CG     .      .
 MLY      HG3    CG     .      .
 MLY      CD     CG     CE     .
 MLY      HD2    CD     .      .
 MLY      HD3    CD     .      .
 MLY      CE     CD     NZ     .
 MLY      HE2    CE     .      .
 MLY      HE3    CE     .      .
 MLY      NZ     CE     CH1    .
 MLY      CH2    NZ     HH21   .
 MLY      HH23   CH2    .      .
 MLY      HH22   CH2    .      .
 MLY      HH21   CH2    .      .
 MLY      CH1    NZ     HH11   .
 MLY      HH13   CH1    .      .
 MLY      HH12   CH1    .      .
 MLY      HH11   CH1    .      .
 MLY      C      CA     .      END
 MLY      O      C      .      .
 MLY      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
 MLY      CA     N         single      1.450    0.020
 MLY      CB     CA        single      1.524    0.020
 MLY      C      CA        single      1.500    0.020
 MLY      HA     CA        single      1.099    0.020
 MLY      CG     CB        single      1.524    0.020
 MLY      HB2    CB        single      1.092    0.020
 MLY      HB3    CB        single      1.092    0.020
 MLY      CD     CG        single      1.524    0.020
 MLY      HG2    CG        single      1.092    0.020
 MLY      HG3    CG        single      1.092    0.020
 MLY      CE     CD        single      1.524    0.020
 MLY      HD2    CD        single      1.092    0.020
 MLY      HD3    CD        single      1.092    0.020
 MLY      NZ     CE        single      1.469    0.020
 MLY      HE2    CE        single      1.092    0.020
 MLY      HE3    CE        single      1.092    0.020
 MLY      CH1    NZ        single      1.469    0.020
 MLY      CH2    NZ        single      1.469    0.020
 MLY      HH11   CH1       single      1.059    0.020
 MLY      HH12   CH1       single      1.059    0.020
 MLY      HH13   CH1       single      1.059    0.020
 MLY      HH21   CH2       single      1.059    0.020
 MLY      HH22   CH2       single      1.059    0.020
 MLY      HH23   CH2       single      1.059    0.020
 MLY      O      C         deloc       1.250    0.020
 MLY      OXT    C         deloc       1.250    0.020
 MLY      HN1    N         single      1.010    0.020
 MLY      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
 MLY      HN1    N      HN2     120.000    3.000
 MLY      HN1    N      CA      120.000    3.000
 MLY      HN2    N      CA      120.000    3.000
 MLY      N      CA     HA      109.470    3.000
 MLY      N      CA     CB      109.470    3.000
 MLY      N      CA     C       109.470    3.000
 MLY      HA     CA     CB      108.340    3.000
 MLY      HA     CA     C       108.810    3.000
 MLY      CB     CA     C       109.470    3.000
 MLY      CA     CB     HB2     109.470    3.000
 MLY      CA     CB     HB3     109.470    3.000
 MLY      CA     CB     CG      111.000    3.000
 MLY      HB2    CB     HB3     107.900    3.000
 MLY      HB2    CB     CG      109.470    3.000
 MLY      HB3    CB     CG      109.470    3.000
 MLY      CB     CG     HG2     109.470    3.000
 MLY      CB     CG     HG3     109.470    3.000
 MLY      CB     CG     CD      111.000    3.000
 MLY      HG2    CG     HG3     107.900    3.000
 MLY      HG2    CG     CD      109.470    3.000
 MLY      HG3    CG     CD      109.470    3.000
 MLY      CG     CD     HD2     109.470    3.000
 MLY      CG     CD     HD3     109.470    3.000
 MLY      CG     CD     CE      111.000    3.000
 MLY      HD2    CD     HD3     107.900    3.000
 MLY      HD2    CD     CE      109.470    3.000
 MLY      HD3    CD     CE      109.470    3.000
 MLY      CD     CE     HE2     109.470    3.000
 MLY      CD     CE     HE3     109.470    3.000
 MLY      CD     CE     NZ      109.470    3.000
 MLY      HE2    CE     HE3     107.900    3.000
 MLY      HE2    CE     NZ      109.470    3.000
 MLY      HE3    CE     NZ      109.470    3.000
 MLY      CE     NZ     CH2     109.470    3.000
 MLY      CE     NZ     CH1     109.470    3.000
 MLY      CH2    NZ     CH1     109.470    3.000
 MLY      NZ     CH2    HH23    109.470    3.000
 MLY      NZ     CH2    HH22    109.470    3.000
 MLY      NZ     CH2    HH21    109.470    3.000
 MLY      HH23   CH2    HH22    109.470    3.000
 MLY      HH23   CH2    HH21    109.470    3.000
 MLY      HH22   CH2    HH21    109.470    3.000
 MLY      NZ     CH1    HH13    109.470    3.000
 MLY      NZ     CH1    HH12    109.470    3.000
 MLY      NZ     CH1    HH11    109.470    3.000
 MLY      HH13   CH1    HH12    109.470    3.000
 MLY      HH13   CH1    HH11    109.470    3.000
 MLY      HH12   CH1    HH11    109.470    3.000
 MLY      CA     C      O       118.500    3.000
 MLY      CA     C      OXT     118.500    3.000
 MLY      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
 MLY      var_1    HN2    N      CA     C        175.000   20.000   1
 MLY      var_2    N      CA     CB     CG       -59.935   20.000   3
 MLY      var_3    CA     CB     CG     CD      -179.968   20.000   3
 MLY      var_4    CB     CG     CD     CE       179.978   20.000   3
 MLY      var_5    CG     CD     CE     NZ       179.921   20.000   3
 MLY      var_6    CD     CE     NZ     CH1      179.960   20.000   1
 MLY      var_7    CE     NZ     CH2    HH21      66.187   20.000   1
 MLY      var_8    CE     NZ     CH1    HH11    -179.983   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
 MLY      chir_01  CA     N      CB     C         negativ
 MLY      chir_02  NZ     CE     CH1    CH2       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
 MLY      plan-1    N         0.020
 MLY      plan-1    CA        0.020
 MLY      plan-1    HN1       0.020
 MLY      plan-1    HN2       0.020
 MLY      plan-2    C         0.020
 MLY      plan-2    CA        0.020
 MLY      plan-2    O         0.020
 MLY      plan-2    OXT       0.020
# ------------------------------------------------------
