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
MYN      MYN '(2S)-amino[(4R)-2-amino-1,4,5,6-tetr' peptide            23  12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MYN
#
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
 MYN           N      N    NH2       0.000      0.000    0.000    0.000
 MYN           HN1    H    H         0.000      0.271    0.834   -0.508
 MYN           HN2    H    H         0.000      0.613   -0.364    0.720
 MYN           CA     C    CH1       0.000     -1.269   -0.675   -0.305
 MYN           H4     H    H         0.000     -1.064   -1.674   -0.714
 MYN           CB     C    CH1       0.000     -2.097   -0.807    0.975
 MYN           H20    H    H         0.000     -3.050   -1.303    0.741
 MYN           N1     N    N         0.000     -2.366    0.522    1.513
 MYN           CZ     C    C         0.000     -2.356    0.801    2.775
 MYN           NZ     N    NH2       0.000     -2.645    2.085    3.173
 MYN           HNZ2   H    H         0.000     -2.864    2.806    2.488
 MYN           HNZ1   H    H         0.000     -2.645    2.338    4.159
 MYN           NE     N    NH1       0.000     -2.067   -0.141    3.733
 MYN           HNE    H    H         0.000     -1.876    0.135    4.685
 MYN           CD     C    CH2       0.000     -2.043   -1.560    3.344
 MYN           H22    H    H         0.000     -3.059   -1.947    3.246
 MYN           H22A   H    H         0.000     -1.501   -2.150    4.086
 MYN           CG     C    CH2       0.000     -1.325   -1.652    1.990
 MYN           H21A   H    H         0.000     -1.295   -2.691    1.654
 MYN           H21    H    H         0.000     -0.305   -1.272    2.082
 MYN           C      C    C         0.000     -2.036    0.134   -1.318
 MYN           O      O    OC       -0.500     -1.771    1.346   -1.482
 MYN           OXT    O    OC       -0.500     -2.940   -0.405   -1.995
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
 MYN      N      n/a    CA     START
 MYN      HN1    N      .      .
 MYN      HN2    N      .      .
 MYN      CA     N      C      .
 MYN      H4     CA     .      .
 MYN      CB     CA     N1     .
 MYN      H20    CB     .      .
 MYN      N1     CB     CZ     .
 MYN      CZ     N1     NE     .
 MYN      NZ     CZ     HNZ1   .
 MYN      HNZ2   NZ     .      .
 MYN      HNZ1   NZ     .      .
 MYN      NE     CZ     CD     .
 MYN      HNE    NE     .      .
 MYN      CD     NE     CG     .
 MYN      H22    CD     .      .
 MYN      H22A   CD     .      .
 MYN      CG     CD     H21    .
 MYN      H21A   CG     .      .
 MYN      H21    CG     .      .
 MYN      C      CA     .      END
 MYN      O      C      .      .
 MYN      OXT    C      .      .
 MYN      CB     CG     .    ADD
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
 MYN      CA     N         single      1.450    0.020
 MYN      C      CA        single      1.500    0.020
 MYN      H4     CA        single      1.099    0.020
 MYN      O      C         deloc       1.250    0.020
 MYN      OXT    C         deloc       1.250    0.020
 MYN      CB     CA        single      1.524    0.020
 MYN      N1     CB        single      1.455    0.020
 MYN      H20    CB        single      1.099    0.020
 MYN      CB     CG        single      1.524    0.020
 MYN      H21    CG        single      1.092    0.020
 MYN      H21A   CG        single      1.092    0.020
 MYN      CG     CD        single      1.524    0.020
 MYN      CD     NE        single      1.450    0.020
 MYN      H22    CD        single      1.092    0.020
 MYN      H22A   CD        single      1.092    0.020
 MYN      NE     CZ        single      1.330    0.020
 MYN      NZ     CZ        single      1.332    0.020
 MYN      CZ     N1        double      1.260    0.020
 MYN      HN1    N         single      1.010    0.020
 MYN      HN2    N         single      1.010    0.020
 MYN      HNE    NE        single      1.010    0.020
 MYN      HNZ1   NZ        single      1.010    0.020
 MYN      HNZ2   NZ        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
 MYN      HN1    N      HN2     120.000    3.000
 MYN      HN1    N      CA      120.000    3.000
 MYN      HN2    N      CA      120.000    3.000
 MYN      N      CA     H4      109.470    3.000
 MYN      N      CA     CB      109.470    3.000
 MYN      N      CA     C       109.470    3.000
 MYN      H4     CA     CB      108.340    3.000
 MYN      H4     CA     C       108.810    3.000
 MYN      CB     CA     C       109.470    3.000
 MYN      CA     CB     H20     108.340    3.000
 MYN      CA     CB     N1      105.000    3.000
 MYN      CA     CB     CG      111.000    3.000
 MYN      H20    CB     N1      109.470    3.000
 MYN      H20    CB     CG      108.340    3.000
 MYN      N1     CB     CG      105.000    3.000
 MYN      CB     N1     CZ      121.000    3.000
 MYN      N1     CZ     NZ      120.000    3.000
 MYN      N1     CZ     NE      120.000    3.000
 MYN      NZ     CZ     NE      120.000    3.000
 MYN      CZ     NZ     HNZ2    120.000    3.000
 MYN      CZ     NZ     HNZ1    120.000    3.000
 MYN      HNZ2   NZ     HNZ1    120.000    3.000
 MYN      CZ     NE     HNE     120.000    3.000
 MYN      CZ     NE     CD      121.500    3.000
 MYN      HNE    NE     CD      118.500    3.000
 MYN      NE     CD     H22     109.470    3.000
 MYN      NE     CD     H22A    109.470    3.000
 MYN      NE     CD     CG      112.000    3.000
 MYN      H22    CD     H22A    107.900    3.000
 MYN      H22    CD     CG      109.470    3.000
 MYN      H22A   CD     CG      109.470    3.000
 MYN      CD     CG     H21A    109.470    3.000
 MYN      CD     CG     H21     109.470    3.000
 MYN      CD     CG     CB      111.000    3.000
 MYN      H21A   CG     H21     107.900    3.000
 MYN      H21A   CG     CB      109.470    3.000
 MYN      H21    CG     CB      109.470    3.000
 MYN      CA     C      O       118.500    3.000
 MYN      CA     C      OXT     118.500    3.000
 MYN      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
 MYN      var_1    HN2    N      CA     C        175.000   20.000   1
 MYN      var_2    N      CA     CB     N1        59.957   20.000   3
 MYN      var_3    CA     CB     CG     CD       180.000   20.000   3
 MYN      var_4    CA     CB     N1     CZ      -150.000   20.000   3
 MYN      CONST_1  CB     N1     CZ     NE         0.000    0.000   0
 MYN      CONST_2  N1     CZ     NZ     HNZ1     180.000    0.000   0
 MYN      CONST_3  N1     CZ     NE     CD         0.000    0.000   0
 MYN      var_5    CZ     NE     CD     CG        30.000   20.000   3
 MYN      var_6    NE     CD     CG     CB       -60.000   20.000   3
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
 MYN      chir_01  CA     N      C      CB        positiv
 MYN      chir_02  CB     CA     CG     N1        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
 MYN      plan-1    N         0.020
 MYN      plan-1    CA        0.020
 MYN      plan-1    HN1       0.020
 MYN      plan-1    HN2       0.020
 MYN      plan-2    C         0.020
 MYN      plan-2    CA        0.020
 MYN      plan-2    O         0.020
 MYN      plan-2    OXT       0.020
 MYN      plan-3    NE        0.020
 MYN      plan-3    CD        0.020
 MYN      plan-3    CZ        0.020
 MYN      plan-3    HNE       0.020
 MYN      plan-4    CZ        0.020
 MYN      plan-4    NE        0.020
 MYN      plan-4    N1        0.020
 MYN      plan-4    NZ        0.020
 MYN      plan-4    HNE       0.020
 MYN      plan-4    HNZ2      0.020
 MYN      plan-4    HNZ1      0.020
 MYN      plan-5    N1        0.020
 MYN      plan-5    CB        0.020
 MYN      plan-5    CZ        0.020
 MYN      plan-6    NZ        0.020
 MYN      plan-6    CZ        0.020
 MYN      plan-6    HNZ1      0.020
 MYN      plan-6    HNZ2      0.020
# ------------------------------------------------------
