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
ASM      ASM '2-AMINO-4-OXO-4(1H-PYRROL-1-YL)BUTAN' peptide            22  13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ASM
#
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
 ASM           N      N    NH2       0.000      0.000    0.000    0.000
 ASM           HN1    H    H         0.000      1.006    0.010    0.109
 ASM           HN2    H    H         0.000     -0.406   -0.352   -0.858
 ASM           CA     C    CH1       0.000     -0.862    0.490    1.074
 ASM           HA     H    H         0.000     -1.372    1.406    0.743
 ASM           CB     C    CH2       0.000     -1.904   -0.571    1.427
 ASM           HB2    H    H         0.000     -1.394   -1.488    1.730
 ASM           HB3    H    H         0.000     -2.522   -0.772    0.550
 ASM           CG     C    C         0.000     -2.770   -0.085    2.550
 ASM           OD1    O    O         0.000     -2.623    0.976    3.139
 ASM           ND2    N    NR5       0.000     -3.818   -0.937    2.926
 ASM           CE2    C    CR15      0.000     -4.149   -2.166    2.388
 ASM           HE2    H    H         0.000     -3.627   -2.659    1.577
 ASM           CH2    C    CR15      0.000     -5.249   -2.664    3.051
 ASM           HH2    H    H         0.000     -5.743   -3.608    2.856
 ASM           CH1    C    CR15      0.000     -5.613   -1.719    4.031
 ASM           HH1    H    H         0.000     -6.437   -1.802    4.729
 ASM           CE1    C    CR15      0.000     -4.726   -0.671    3.937
 ASM           HE1    H    H         0.000     -4.736    0.219    4.554
 ASM           C      C    C         0.000      0.054    0.818    2.243
 ASM           O      O    OC       -0.500      0.776   -0.006    2.848
 ASM           OXT    O    OC       -0.500     -0.001    2.026    2.561
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
 ASM      N      n/a    CA     START
 ASM      HN1    N      .      .
 ASM      HN2    N      .      .
 ASM      CA     N      C      .
 ASM      HA     CA     .      .
 ASM      CB     CA     CG     .
 ASM      HB2    CB     .      .
 ASM      HB3    CB     .      .
 ASM      CG     CB     ND2    .
 ASM      OD1    CG     .      .
 ASM      ND2    CG     CE2    .
 ASM      CE2    ND2    CH2    .
 ASM      HE2    CE2    .      .
 ASM      CH2    CE2    CH1    .
 ASM      HH2    CH2    .      .
 ASM      CH1    CH2    CE1    .
 ASM      HH1    CH1    .      .
 ASM      CE1    CH1    HE1    .
 ASM      HE1    CE1    .      .
 ASM      C      CA     .      END
 ASM      O      C      .      .
 ASM      OXT    C      .      .
 ASM      ND2    CE1    .    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
 ASM      CA     N         single      1.450    0.020
 ASM      CB     CA        single      1.524    0.020
 ASM      C      CA        single      1.500    0.020
 ASM      HA     CA        single      1.099    0.020
 ASM      CG     CB        single      1.510    0.020
 ASM      HB2    CB        single      1.092    0.020
 ASM      HB3    CB        single      1.092    0.020
 ASM      OD1    CG        double      1.220    0.020
 ASM      ND2    CG        single      1.365    0.020
 ASM      ND2    CE1       single      1.337    0.020
 ASM      CE2    ND2       single      1.337    0.020
 ASM      CE1    CH1       double      1.380    0.020
 ASM      HE1    CE1       single      1.083    0.020
 ASM      CH1    CH2       single      1.380    0.020
 ASM      HH1    CH1       single      1.083    0.020
 ASM      CH2    CE2       double      1.380    0.020
 ASM      HE2    CE2       single      1.083    0.020
 ASM      HH2    CH2       single      1.083    0.020
 ASM      O      C         deloc       1.250    0.020
 ASM      OXT    C         deloc       1.250    0.020
 ASM      HN1    N         single      1.010    0.020
 ASM      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
 ASM      HN1    N      HN2     120.000    3.000
 ASM      HN1    N      CA      120.000    3.000
 ASM      HN2    N      CA      120.000    3.000
 ASM      N      CA     HA      109.470    3.000
 ASM      N      CA     CB      109.470    3.000
 ASM      N      CA     C       109.470    3.000
 ASM      HA     CA     CB      108.340    3.000
 ASM      HA     CA     C       108.810    3.000
 ASM      CB     CA     C       109.470    3.000
 ASM      CA     CB     HB2     109.470    3.000
 ASM      CA     CB     HB3     109.470    3.000
 ASM      CA     CB     CG      109.470    3.000
 ASM      HB2    CB     HB3     107.900    3.000
 ASM      HB2    CB     CG      109.470    3.000
 ASM      HB3    CB     CG      109.470    3.000
 ASM      CB     CG     OD1     120.500    3.000
 ASM      CB     CG     ND2     120.000    3.000
 ASM      OD1    CG     ND2     120.000    3.000
 ASM      CG     ND2    CE2     108.000    3.000
 ASM      CG     ND2    CE1     108.000    3.000
 ASM      CE2    ND2    CE1     108.000    3.000
 ASM      ND2    CE2    HE2     126.000    3.000
 ASM      ND2    CE2    CH2     108.000    3.000
 ASM      HE2    CE2    CH2     126.000    3.000
 ASM      CE2    CH2    HH2     126.000    3.000
 ASM      CE2    CH2    CH1     108.000    3.000
 ASM      HH2    CH2    CH1     126.000    3.000
 ASM      CH2    CH1    HH1     126.000    3.000
 ASM      CH2    CH1    CE1     108.000    3.000
 ASM      HH1    CH1    CE1     126.000    3.000
 ASM      CH1    CE1    HE1     126.000    3.000
 ASM      CH1    CE1    ND2     108.000    3.000
 ASM      HE1    CE1    ND2     126.000    3.000
 ASM      CA     C      O       118.500    3.000
 ASM      CA     C      OXT     118.500    3.000
 ASM      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
 ASM      var_1    HN2    N      CA     C        175.000   20.000   1
 ASM      var_2    N      CA     CB     CG       178.692   20.000   3
 ASM      var_3    CA     CB     CG     ND2      176.663   20.000   3
 ASM      var_4    CB     CG     ND2    CE2        0.055   20.000   1
 ASM      CONST_1  CG     ND2    CE1    CH1      180.000    0.000   0
 ASM      CONST_2  CG     ND2    CE2    CH2      180.000    0.000   0
 ASM      CONST_3  ND2    CE2    CH2    CH1        0.000    0.000   0
 ASM      CONST_4  CE2    CH2    CH1    CE1        0.000    0.000   0
 ASM      CONST_5  CH2    CH1    CE1    ND2        0.000    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
 ASM      chir_01  CA     N      CB     C         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
 ASM      plan-1    N         0.020
 ASM      plan-1    CA        0.020
 ASM      plan-1    HN1       0.020
 ASM      plan-1    HN2       0.020
 ASM      plan-2    CG        0.020
 ASM      plan-2    CB        0.020
 ASM      plan-2    OD1       0.020
 ASM      plan-2    ND2       0.020
 ASM      plan-3    ND2       0.020
 ASM      plan-3    CG        0.020
 ASM      plan-3    CE1       0.020
 ASM      plan-3    CE2       0.020
 ASM      plan-3    CH1       0.020
 ASM      plan-3    CH2       0.020
 ASM      plan-3    HE1       0.020
 ASM      plan-3    HH1       0.020
 ASM      plan-3    HE2       0.020
 ASM      plan-3    HH2       0.020
 ASM      plan-4    C         0.020
 ASM      plan-4    CA        0.020
 ASM      plan-4    O         0.020
 ASM      plan-4    OXT       0.020
# ------------------------------------------------------
