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
AYE      AYE 'prop-2-en-1-amine                   ' non-polymer        11   4 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AYE
#
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
 AYE           N1     N    NH2       0.000      0.000    0.000    0.000
 AYE           HN1    H    H         0.000      0.806    0.108   -0.604
 AYE           HN1A   H    H         0.000      0.057   -0.623    0.798
 AYE           C1     C    CH2       0.000     -1.239    0.739   -0.277
 AYE           H1     H    H         0.000     -1.129    1.297   -1.209
 AYE           H1A    H    H         0.000     -1.439    1.434    0.541
 AYE           C2     C    C1        0.000     -2.385   -0.233   -0.405
 AYE           H2     H    H         0.000     -2.326   -1.045   -1.109
 AYE           C3     C    C2        0.000     -3.452   -0.089    0.341
 AYE           H3A    H    H         0.000     -3.508    0.723    1.042
 AYE           H3     H    H         0.000     -4.266   -0.784    0.247
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
 AYE      N1     n/a    C1     START
 AYE      HN1    N1     .      .
 AYE      HN1A   N1     .      .
 AYE      C1     N1     C2     .
 AYE      H1     C1     .      .
 AYE      H1A    C1     .      .
 AYE      C2     C1     C3     .
 AYE      H2     C2     .      .
 AYE      C3     C2     H3     .
 AYE      H3A    C3     .      .
 AYE      H3     C3     .      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
 AYE      C3     C2        double      1.320    0.020
 AYE      C2     C1        single      1.510    0.020
 AYE      C1     N1        single      1.450    0.020
 AYE      H2     C2        single      1.077    0.020
 AYE      H3     C3        single      1.077    0.020
 AYE      H3A    C3        single      1.077    0.020
 AYE      H1     C1        single      1.092    0.020
 AYE      H1A    C1        single      1.092    0.020
 AYE      HN1    N1        single      1.010    0.020
 AYE      HN1A   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
 AYE      HN1    N1     HN1A    120.000    3.000
 AYE      HN1    N1     C1      120.000    3.000
 AYE      HN1A   N1     C1      120.000    3.000
 AYE      N1     C1     H1      109.470    3.000
 AYE      N1     C1     H1A     109.470    3.000
 AYE      N1     C1     C2      111.600    3.000
 AYE      H1     C1     H1A     107.900    3.000
 AYE      H1     C1     C2      109.470    3.000
 AYE      H1A    C1     C2      109.470    3.000
 AYE      C1     C2     H2      120.000    3.000
 AYE      C1     C2     C3      120.000    3.000
 AYE      H2     C2     C3      120.000    3.000
 AYE      C2     C3     H3A     120.000    3.000
 AYE      C2     C3     H3      120.000    3.000
 AYE      H3A    C3     H3      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
 AYE      var_1    HN1A   N1     C1     C2       -56.022   20.000   1
 AYE      var_2    N1     C1     C2     C3       125.013   20.000   1
 AYE      CONST_1  C1     C2     C3     H3      -179.971    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
 AYE      plan-1    C2        0.020
 AYE      plan-1    C3        0.020
 AYE      plan-1    C1        0.020
 AYE      plan-1    H2        0.020
 AYE      plan-1    H3        0.020
 AYE      plan-1    H3A       0.020
 AYE      plan-2    N1        0.020
 AYE      plan-2    C1        0.020
 AYE      plan-2    HN1       0.020
 AYE      plan-2    HN1A      0.020
# ------------------------------------------------------
