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
ALY      ALY 'N(6)-ACETYLLYSINE                   ' peptide            28  13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ALY
#
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
 ALY           N      N    NH2       0.000      0.000    0.000    0.000
 ALY           HN1    H    H         0.000      0.830    0.475   -0.335
 ALY           HN2    H    H         0.000     -0.169   -0.062    0.997
 ALY           CA     C    CH1       0.000     -0.949   -0.592   -0.951
 ALY           HCA    H    H         0.000     -0.961   -1.684   -0.825
 ALY           CB     C    CH2       0.000     -2.349   -0.033   -0.688
 ALY           HB3    H    H         0.000     -3.054   -0.474   -1.397
 ALY           HB2    H    H         0.000     -2.337    1.051   -0.815
 ALY           CG     C    CH2       0.000     -2.777   -0.376    0.739
 ALY           HG3    H    H         0.000     -2.071    0.064    1.446
 ALY           HG2    H    H         0.000     -2.787   -1.461    0.864
 ALY           CD     C    CH2       0.000     -4.176    0.181    1.001
 ALY           HD3    H    H         0.000     -4.881   -0.260    0.293
 ALY           HD2    H    H         0.000     -4.164    1.266    0.873
 ALY           CE     C    CH2       0.000     -4.603   -0.162    2.428
 ALY           HE3    H    H         0.000     -3.896    0.278    3.134
 ALY           HE2    H    H         0.000     -4.613   -1.247    2.553
 ALY           NZ     N    NH1       0.000     -5.944    0.372    2.681
 ALY           HNZ    H    H         0.000     -6.430    0.879    1.954
 ALY           CH     C    C         0.000     -6.529    0.189    3.881
 ALY           OH     O    O         0.000     -5.945   -0.417    4.752
 ALY           CH3    C    CH3       0.000     -7.908    0.740    4.138
 ALY           HH33   H    H         0.000     -7.897    1.792    4.017
 ALY           HH32   H    H         0.000     -8.594    0.314    3.452
 ALY           HH31   H    H         0.000     -8.205    0.503    5.127
 ALY           C      C    C         0.000     -0.528   -0.253   -2.358
 ALY           O      O    OC       -0.500      0.083    0.814   -2.587
 ALY           OXT    O    OC       -0.500     -0.789   -1.038   -3.296
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
 ALY      N      n/a    CA     START
 ALY      HN1    N      .      .
 ALY      HN2    N      .      .
 ALY      CA     N      C      .
 ALY      HCA    CA     .      .
 ALY      CB     CA     CG     .
 ALY      HB3    CB     .      .
 ALY      HB2    CB     .      .
 ALY      CG     CB     CD     .
 ALY      HG3    CG     .      .
 ALY      HG2    CG     .      .
 ALY      CD     CG     CE     .
 ALY      HD3    CD     .      .
 ALY      HD2    CD     .      .
 ALY      CE     CD     NZ     .
 ALY      HE3    CE     .      .
 ALY      HE2    CE     .      .
 ALY      NZ     CE     CH     .
 ALY      HNZ    NZ     .      .
 ALY      CH     NZ     CH3    .
 ALY      OH     CH     .      .
 ALY      CH3    CH     HH31   .
 ALY      HH33   CH3    .      .
 ALY      HH32   CH3    .      .
 ALY      HH31   CH3    .      .
 ALY      C      CA     .      END
 ALY      O      C      .      .
 ALY      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
 ALY      OH     CH        double      1.220    0.020
 ALY      CH3    CH        single      1.500    0.020
 ALY      CH     NZ        single      1.330    0.020
 ALY      HH31   CH3       single      1.059    0.020
 ALY      HH32   CH3       single      1.059    0.020
 ALY      HH33   CH3       single      1.059    0.020
 ALY      NZ     CE        single      1.450    0.020
 ALY      CE     CD        single      1.524    0.020
 ALY      HE3    CE        single      1.092    0.020
 ALY      HE2    CE        single      1.092    0.020
 ALY      CD     CG        single      1.524    0.020
 ALY      HD3    CD        single      1.092    0.020
 ALY      HD2    CD        single      1.092    0.020
 ALY      CG     CB        single      1.524    0.020
 ALY      HG3    CG        single      1.092    0.020
 ALY      HG2    CG        single      1.092    0.020
 ALY      CB     CA        single      1.524    0.020
 ALY      HB3    CB        single      1.092    0.020
 ALY      HB2    CB        single      1.092    0.020
 ALY      CA     N         single      1.450    0.020
 ALY      C      CA        single      1.500    0.020
 ALY      HCA    CA        single      1.099    0.020
 ALY      O      C         deloc       1.250    0.020
 ALY      OXT    C         deloc       1.250    0.020
 ALY      HNZ    NZ        single      1.010    0.020
 ALY      HN1    N         single      1.010    0.020
 ALY      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
 ALY      HN1    N      HN2     120.000    3.000
 ALY      HN1    N      CA      120.000    3.000
 ALY      HN2    N      CA      120.000    3.000
 ALY      N      CA     HCA     109.470    3.000
 ALY      N      CA     CB      109.470    3.000
 ALY      N      CA     C       109.470    3.000
 ALY      HCA    CA     CB      108.340    3.000
 ALY      HCA    CA     C       108.810    3.000
 ALY      CB     CA     C       109.470    3.000
 ALY      CA     CB     HB3     109.470    3.000
 ALY      CA     CB     HB2     109.470    3.000
 ALY      CA     CB     CG      111.000    3.000
 ALY      HB3    CB     HB2     107.900    3.000
 ALY      HB3    CB     CG      109.470    3.000
 ALY      HB2    CB     CG      109.470    3.000
 ALY      CB     CG     HG3     109.470    3.000
 ALY      CB     CG     HG2     109.470    3.000
 ALY      CB     CG     CD      111.000    3.000
 ALY      HG3    CG     HG2     107.900    3.000
 ALY      HG3    CG     CD      109.470    3.000
 ALY      HG2    CG     CD      109.470    3.000
 ALY      CG     CD     HD3     109.470    3.000
 ALY      CG     CD     HD2     109.470    3.000
 ALY      CG     CD     CE      111.000    3.000
 ALY      HD3    CD     HD2     107.900    3.000
 ALY      HD3    CD     CE      109.470    3.000
 ALY      HD2    CD     CE      109.470    3.000
 ALY      CD     CE     HE3     109.470    3.000
 ALY      CD     CE     HE2     109.470    3.000
 ALY      CD     CE     NZ      112.000    3.000
 ALY      HE3    CE     HE2     107.900    3.000
 ALY      HE3    CE     NZ      109.470    3.000
 ALY      HE2    CE     NZ      109.470    3.000
 ALY      CE     NZ     HNZ     118.500    3.000
 ALY      CE     NZ     CH      121.500    3.000
 ALY      HNZ    NZ     CH      120.000    3.000
 ALY      NZ     CH     OH      123.000    3.000
 ALY      NZ     CH     CH3     116.500    3.000
 ALY      OH     CH     CH3     123.000    3.000
 ALY      CH     CH3    HH33    109.470    3.000
 ALY      CH     CH3    HH32    109.470    3.000
 ALY      CH     CH3    HH31    109.470    3.000
 ALY      HH33   CH3    HH32    109.470    3.000
 ALY      HH33   CH3    HH31    109.470    3.000
 ALY      HH32   CH3    HH31    109.470    3.000
 ALY      CA     C      O       118.500    3.000
 ALY      CA     C      OXT     118.500    3.000
 ALY      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
 ALY      var_1    HN2    N      CA     C        175.000   20.000   1
 ALY      var_2    N      CA     CB     CG       -59.972   20.000   3
 ALY      var_3    CA     CB     CG     CD      -179.966   20.000   3
 ALY      var_4    CB     CG     CD     CE      -179.981   20.000   3
 ALY      var_5    CG     CD     CE     NZ       179.981   20.000   3
 ALY      var_6    CD     CE     NZ     CH       179.951   20.000   3
 ALY      CONST_1  CE     NZ     CH     CH3      180.000    0.000   0
 ALY      var_7    NZ     CH     CH3    HH31    -179.978   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
 ALY      chir_01  CA     CB     N      C         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
 ALY      plan-1    CH        0.020
 ALY      plan-1    OH        0.020
 ALY      plan-1    CH3       0.020
 ALY      plan-1    NZ        0.020
 ALY      plan-1    HNZ       0.020
 ALY      plan-2    NZ        0.020
 ALY      plan-2    CH        0.020
 ALY      plan-2    CE        0.020
 ALY      plan-2    HNZ       0.020
 ALY      plan-3    N         0.020
 ALY      plan-3    CA        0.020
 ALY      plan-3    HN1       0.020
 ALY      plan-3    HN2       0.020
 ALY      plan-4    C         0.020
 ALY      plan-4    CA        0.020
 ALY      plan-4    O         0.020
 ALY      plan-4    OXT       0.020
# ------------------------------------------------------
