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
UAL      UAL '(2Z)-2-amino-3-(carbamoylamino)prop-' non-polymer        16  10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_UAL
#
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
 UAL           OXT    O    OC       -0.500      0.000    0.000    0.000
 UAL           C      C    C         0.000     -1.131   -0.534   -0.004
 UAL           O      O    OC       -0.500     -1.235   -1.780   -0.003
 UAL           CA     C    C         0.000     -2.333    0.300   -0.002
 UAL           N      N    NH2       0.000     -2.216    1.704   -0.002
 UAL           H5     H    H         0.000     -3.044    2.308   -0.001
 UAL           HN     H    H         0.000     -1.301    2.164   -0.003
 UAL           CB     C    C1        0.000     -3.553   -0.276   -0.002
 UAL           HB     H    H         0.000     -3.642   -1.349   -0.002
 UAL           N1     N    NH1       0.000     -4.687    0.511    0.000
 UAL           H6     H    H         0.000     -4.603    1.517    0.001
 UAL           C1     C    C         0.000     -5.905   -0.065    0.001
 UAL           O2     O    O         0.000     -6.006   -1.276    0.002
 UAL           N2     N    NH2       0.000     -7.013    0.703    0.003
 UAL           HN2A   H    H         0.000     -6.934    1.713    0.003
 UAL           HN2    H    H         0.000     -7.931    0.276    0.003
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
 UAL      OXT    n/a    C      START
 UAL      C      OXT    CA     .
 UAL      O      C      .      .
 UAL      CA     C      CB     .
 UAL      N      CA     HN     .
 UAL      H5     N      .      .
 UAL      HN     N      .      .
 UAL      CB     CA     N1     .
 UAL      HB     CB     .      .
 UAL      N1     CB     C1     .
 UAL      H6     N1     .      .
 UAL      C1     N1     N2     .
 UAL      O2     C1     .      .
 UAL      N2     C1     HN2    .
 UAL      HN2A   N2     .      .
 UAL      HN2    N2     .      END
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
 UAL      O      C         deloc       1.250    0.020
 UAL      C      OXT       deloc       1.250    0.020
 UAL      N      CA        single      1.332    0.020
 UAL      HN     N         single      1.010    0.020
 UAL      O2     C1        double      1.220    0.020
 UAL      C1     N1        single      1.330    0.020
 UAL      N1     CB        single      1.330    0.020
 UAL      N2     C1        single      1.332    0.020
 UAL      HN2    N2        single      1.010    0.020
 UAL      HN2A   N2        single      1.010    0.020
 UAL      CA     C         single      1.460    0.020
 UAL      CB     CA        double      1.340    0.020
 UAL      HB     CB        single      1.077    0.020
 UAL      H5     N         single      1.010    0.020
 UAL      H6     N1        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
 UAL      OXT    C      O       123.000    3.000
 UAL      OXT    C      CA      120.000    3.000
 UAL      O      C      CA      120.000    3.000
 UAL      C      CA     N       120.000    3.000
 UAL      C      CA     CB      120.000    3.000
 UAL      N      CA     CB      120.000    3.000
 UAL      CA     N      H5      120.000    3.000
 UAL      CA     N      HN      120.000    3.000
 UAL      H5     N      HN      120.000    3.000
 UAL      CA     CB     HB      120.000    3.000
 UAL      CA     CB     N1      120.000    3.000
 UAL      HB     CB     N1      120.000    3.000
 UAL      CB     N1     H6      120.000    3.000
 UAL      CB     N1     C1      120.000    3.000
 UAL      H6     N1     C1      120.000    3.000
 UAL      N1     C1     O2      123.000    3.000
 UAL      N1     C1     N2      120.000    3.000
 UAL      O2     C1     N2      123.000    3.000
 UAL      C1     N2     HN2A    120.000    3.000
 UAL      C1     N2     HN2     120.000    3.000
 UAL      HN2A   N2     HN2     120.000    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
 UAL      var_1    OXT    C      CA     CB      -179.757   20.000   1
 UAL      CONST_1  C      CA     N      HN         0.000    0.000   0
 UAL      CONST_2  C      CA     CB     N1       179.997    0.000   0
 UAL      var_2    CA     CB     N1     C1      -180.000   20.000   1
 UAL      CONST_3  CB     N1     C1     N2       180.000    0.000   0
 UAL      CONST_4  N1     C1     N2     HN2      180.000    0.000   0
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
 UAL      plan-1    C         0.020
 UAL      plan-1    O         0.020
 UAL      plan-1    CA        0.020
 UAL      plan-1    OXT       0.020
 UAL      plan-2    N         0.020
 UAL      plan-2    CA        0.020
 UAL      plan-2    HN        0.020
 UAL      plan-2    H5        0.020
 UAL      plan-3    C1        0.020
 UAL      plan-3    N1        0.020
 UAL      plan-3    N2        0.020
 UAL      plan-3    O2        0.020
 UAL      plan-3    H6        0.020
 UAL      plan-3    HN2A      0.020
 UAL      plan-3    HN2       0.020
 UAL      plan-4    N1        0.020
 UAL      plan-4    C1        0.020
 UAL      plan-4    CB        0.020
 UAL      plan-4    H6        0.020
 UAL      plan-4    HB        0.020
 UAL      plan-5    N2        0.020
 UAL      plan-5    C1        0.020
 UAL      plan-5    HN2       0.020
 UAL      plan-5    HN2A      0.020
 UAL      plan-6    CA        0.020
 UAL      plan-6    C         0.020
 UAL      plan-6    N         0.020
 UAL      plan-6    CB        0.020
 UAL      plan-6    N1        0.020
 UAL      plan-6    HB        0.020
 UAL      plan-6    H5        0.020
 UAL      plan-6    HN        0.020
 UAL      plan-6    H6        0.020
# ------------------------------------------------------
