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
AZS      AZS 'O-DIAZOACETYL-L-SERINE              ' peptide            18  12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AZS
#
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
 AZS           N      N    NH2       0.000      0.000    0.000    0.000
 AZS           HN1    H    H         0.000      0.679   -0.655   -0.370
 AZS           HN2    H    H         0.000      0.204    0.992   -0.021
 AZS           CA     C    CH1       0.000     -1.268   -0.485    0.561
 AZS           HA     H    H         0.000     -1.303   -0.258    1.636
 AZS           CB     C    CH2       0.000     -2.436    0.208   -0.144
 AZS           HB1    H    H         0.000     -3.359   -0.250    0.216
 AZS           HB2    H    H         0.000     -2.333    0.022   -1.216
 AZS           OG     O    O2       -0.500     -2.478    1.664    0.103
 AZS           CH     C    C         0.000     -3.376    2.369   -0.407
 AZS           CI     C    C1        0.000     -3.405    3.748   -0.167
 AZS           HI     H    H         0.000     -2.654    4.202    0.457
 AZS           NJ     N    N         1.000     -4.304    4.452   -0.677
 AZS           NK     N    NS       -1.000     -5.111    5.086   -1.135
 AZS           OH     O    O        -0.500     -4.248    1.842   -1.133
 AZS           C      C    C         0.000     -1.370   -1.974    0.359
 AZS           O      O    OC       -0.500     -2.154   -2.649    1.063
 AZS           OXT    O    OC       -0.500     -0.671   -2.536   -0.513
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
 AZS      N      n/a    CA     START
 AZS      HN1    N      .      .
 AZS      HN2    N      .      .
 AZS      CA     N      C      .
 AZS      HA     CA     .      .
 AZS      CB     CA     OG     .
 AZS      HB1    CB     .      .
 AZS      HB2    CB     .      .
 AZS      OG     CB     CH     .
 AZS      CH     OG     OH     .
 AZS      CI     CH     NJ     .
 AZS      HI     CI     .      .
 AZS      NJ     CI     NK     .
 AZS      NK     NJ     .      .
 AZS      OH     CH     .      .
 AZS      C      CA     .      END
 AZS      O      C      .      .
 AZS      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
 AZS      O      C         deloc       1.250    0.020
 AZS      OXT    C         deloc       1.250    0.020
 AZS      C      CA        single      1.500    0.020
 AZS      HA     CA        single      1.099    0.020
 AZS      CA     N         single      1.450    0.020
 AZS      CB     CA        single      1.524    0.020
 AZS      HB1    CB        single      1.092    0.020
 AZS      HB2    CB        single      1.092    0.020
 AZS      OG     CB        single      1.426    0.020
 AZS      CH     OG        deloc       1.454    0.020
 AZS      OH     CH        deloc       1.220    0.020
 AZS      CI     CH        single      1.475    0.020
 AZS      HI     CI        single      1.077    0.020
 AZS      NJ     CI        double      1.260    0.020
 AZS      NK     NJ        double      1.295    0.020
 AZS      HN1    N         single      1.010    0.020
 AZS      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
 AZS      HN1    N      HN2     120.000    3.000
 AZS      HN1    N      CA      120.000    3.000
 AZS      HN2    N      CA      120.000    3.000
 AZS      N      CA     HA      109.470    3.000
 AZS      N      CA     CB      109.470    3.000
 AZS      N      CA     C       109.470    3.000
 AZS      HA     CA     CB      108.340    3.000
 AZS      HA     CA     C       108.810    3.000
 AZS      CB     CA     C       109.470    3.000
 AZS      CA     CB     HB1     109.470    3.000
 AZS      CA     CB     HB2     109.470    3.000
 AZS      CA     CB     OG      109.470    3.000
 AZS      HB1    CB     HB2     107.900    3.000
 AZS      HB1    CB     OG      109.470    3.000
 AZS      HB2    CB     OG      109.470    3.000
 AZS      CB     OG     CH      120.000    3.000
 AZS      OG     CH     CI      120.000    3.000
 AZS      OG     CH     OH      119.000    3.000
 AZS      CI     CH     OH      120.500    3.000
 AZS      CH     CI     HI      120.000    3.000
 AZS      CH     CI     NJ      120.000    3.000
 AZS      HI     CI     NJ      120.000    3.000
 AZS      CI     NJ     NK      120.000    3.000
 AZS      CA     C      O       118.500    3.000
 AZS      CA     C      OXT     118.500    3.000
 AZS      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
 AZS      var_1    HN2    N      CA     C        175.000   20.000   1
 AZS      var_2    N      CA     CB     OG       -64.975   20.000   3
 AZS      var_3    CA     CB     OG     CH       179.998   20.000   1
 AZS      var_4    CB     OG     CH     OH        -0.003   20.000   1
 AZS      var_5    OG     CH     CI     NJ      -179.961   20.000   1
 AZS      CONST_1  CH     CI     NJ     NK      -132.244    0.000   0
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
 AZS      chir_01  CA     C      N      CB        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
 AZS      plan-1    C         0.020
 AZS      plan-1    O         0.020
 AZS      plan-1    OXT       0.020
 AZS      plan-1    CA        0.020
 AZS      plan-2    N         0.020
 AZS      plan-2    CA        0.020
 AZS      plan-2    HN1       0.020
 AZS      plan-2    HN2       0.020
 AZS      plan-3    CH        0.020
 AZS      plan-3    OG        0.020
 AZS      plan-3    CI        0.020
 AZS      plan-3    OH        0.020
 AZS      plan-3    HI        0.020
 AZS      plan-4    CI        0.020
 AZS      plan-4    CH        0.020
 AZS      plan-4    NJ        0.020
 AZS      plan-4    HI        0.020
 AZS      plan-4    NK        0.020
# ------------------------------------------------------
