global_
_lib_name         mon_lib
_lib_version      4.11
_lib_update       15/04/05
# ------------------------------------------------
#
# ---   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                   ' L-peptide          30  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
 MLY           N      N    NT3      -0.200
 MLY           H1     H    H         0.100
 MLY           H2     H    H         0.100
 MLY           H3     H    H         0.100
 MLY           CA     C    CH1       0.000
 MLY           HA     H    H         0.000
 MLY           CB     C    CH2       0.000
 MLY           HB1    H    H         0.000
 MLY           HB2    H    H         0.000
 MLY           CG     C    CH2       0.000
 MLY           HG1    H    H         0.000
 MLY           HG2    H    H         0.000
 MLY           CD     C    CH2       0.000
 MLY           HD1    H    H         0.000
 MLY           HD2    H    H         0.000
 MLY           CE     C    CH2       0.000
 MLY           HE1    H    H         0.000
 MLY           HE2    H    H         0.000
 MLY           NZ     N    NT        0.000
 MLY           CH2    C    CH3       0.000
 MLY           HC23   H    H         0.000
 MLY           HC22   H    H         0.000
 MLY           HC21   H    H         0.000
 MLY           CH1    C    CH3       0.000
 MLY           HC13   H    H         0.000
 MLY           HC12   H    H         0.000
 MLY           HC11   H    H         0.000
 MLY           C      C    C         0.340
 MLY           O      O    OC       -0.350
 MLY           OXT    O    OC       -0.350
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      H1     N      .      .
 MLY      H2     N      .      .
 MLY      H3     N      .      .
 MLY      CA     N      C      .
 MLY      HA     CA     .      .
 MLY      CB     CA     CG     .
 MLY      HB1    CB     .      .
 MLY      HB2    CB     .      .
 MLY      CG     CB     CD     .
 MLY      HG1    CG     .      .
 MLY      HG2    CG     .      .
 MLY      CD     CG     CE     .
 MLY      HD1    CD     .      .
 MLY      HD2    CD     .      .
 MLY      CE     CD     NZ     .
 MLY      HE1    CE     .      .
 MLY      HE2    CE     .      .
 MLY      NZ     CE     CH1    .
 MLY      CH2    NZ     HC21   .
 MLY      HC23   CH2    .      .
 MLY      HC22   CH2    .      .
 MLY      HC21   CH2    .      .
 MLY      CH1    NZ     HC11   .
 MLY      HC13   CH1    .      .
 MLY      HC12   CH1    .      .
 MLY      HC11   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      1.488    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      HB1    CB        single      1.092    0.020
 MLY      HB2    CB        single      1.092    0.020
 MLY      CD     CG        single      1.524    0.020
 MLY      HG1    CG        single      1.092    0.020
 MLY      HG2    CG        single      1.092    0.020
 MLY      CE     CD        single      1.524    0.020
 MLY      HD1    CD        single      1.092    0.020
 MLY      HD2    CD        single      1.092    0.020
 MLY      NZ     CE        single      1.469    0.020
 MLY      HE1    CE        single      1.092    0.020
 MLY      HE2    CE        single      1.092    0.020
 MLY      CH1    NZ        single      1.469    0.020
 MLY      CH2    NZ        single      1.469    0.020
 MLY      HC11   CH1       single      1.059    0.020
 MLY      HC12   CH1       single      1.059    0.020
 MLY      HC13   CH1       single      1.059    0.020
 MLY      HC21   CH2       single      1.059    0.020
 MLY      HC22   CH2       single      1.059    0.020
 MLY      HC23   CH2       single      1.059    0.020
 MLY      O      C         deloc       1.250    0.020
 MLY      H1     N         single      1.033    0.020
 MLY      H2     N         single      1.033    0.020
 MLY      H3     N         single      1.033    0.020
 MLY      OXT    C         deloc       1.250    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      H1     N      H2      109.470    3.000
 MLY      H1     N      H3      109.470    3.000
 MLY      H2     N      H3      109.470    3.000
 MLY      H1     N      CA      109.470    3.000
 MLY      H2     N      CA      109.470    3.000
 MLY      H3     N      CA      109.470    3.000
 MLY      N      CA     HA      108.550    3.000
 MLY      N      CA     CB      110.000    3.000
 MLY      N      CA     C       111.600    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     HB1     109.470    3.000
 MLY      CA     CB     HB2     109.470    3.000
 MLY      CA     CB     CG      111.000    3.000
 MLY      HB1    CB     HB2     107.900    3.000
 MLY      HB1    CB     CG      109.470    3.000
 MLY      HB2    CB     CG      109.470    3.000
 MLY      CB     CG     HG1     109.470    3.000
 MLY      CB     CG     HG2     109.470    3.000
 MLY      CB     CG     CD      111.000    3.000
 MLY      HG1    CG     HG2     107.900    3.000
 MLY      HG1    CG     CD      109.470    3.000
 MLY      HG2    CG     CD      109.470    3.000
 MLY      CG     CD     HD1     109.470    3.000
 MLY      CG     CD     HD2     109.470    3.000
 MLY      CG     CD     CE      111.000    3.000
 MLY      HD1    CD     HD2     107.900    3.000
 MLY      HD1    CD     CE      109.470    3.000
 MLY      HD2    CD     CE      109.470    3.000
 MLY      CD     CE     HE1     109.470    3.000
 MLY      CD     CE     HE2     109.470    3.000
 MLY      CD     CE     NZ      109.470    3.000
 MLY      HE1    CE     HE2     107.900    3.000
 MLY      HE1    CE     NZ      109.470    3.000
 MLY      HE2    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    HC23    109.470    3.000
 MLY      NZ     CH2    HC22    109.470    3.000
 MLY      NZ     CH2    HC21    109.470    3.000
 MLY      HC23   CH2    HC22    109.470    3.000
 MLY      HC23   CH2    HC21    109.470    3.000
 MLY      HC22   CH2    HC21    109.470    3.000
 MLY      NZ     CH1    HC13    109.470    3.000
 MLY      NZ     CH1    HC12    109.470    3.000
 MLY      NZ     CH1    HC11    109.470    3.000
 MLY      HC13   CH1    HC12    109.470    3.000
 MLY      HC13   CH1    HC11    109.470    3.000
 MLY      HC12   CH1    HC11    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    H3     N      CA     C        175.000   20.000   1
 MLY      var_2    N      CA     CB     CG      -147.147   20.000   3
 MLY      var_3    CA     CB     CG     CD      -171.217   20.000   3
 MLY      var_4    CB     CG     CD     CE       -89.493   20.000   3
 MLY      var_5    CG     CD     CE     NZ      -154.718   20.000   3
 MLY      var_6    CD     CE     NZ     CH1      157.434   20.000   1
 MLY      var_7    CE     NZ     CH2    HC21     175.000   20.000   1
 MLY      var_8    CE     NZ     CH1    HC11     175.000   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       positive
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    C         0.020
 MLY      plan-1    CA        0.020
 MLY      plan-1    O         0.020
 MLY      plan-1    OXT       0.020
# ------------------------------------------------------
# ------------------------------------------------------
