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
FBE      FBE '1-FORMYL-4-AMINO-2-BUTENE           ' non-polymer        16   7 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_FBE
#
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
 FBE           O      O    O         0.000      0.000    0.000    0.000
 FBE           C      C    C1        0.000     -1.001    0.459    0.493
 FBE           H      H    H         0.000     -0.969    0.876    1.486
 FBE           C1     C    CH2       0.000     -2.295    0.449   -0.278
 FBE           H11    H    H         0.000     -2.131   -0.009   -1.256
 FBE           H12    H    H         0.000     -2.646    1.475   -0.412
 FBE           C2     C    C1        0.000     -3.327   -0.341    0.483
 FBE           H2     H    H         0.000     -3.151   -1.379    0.709
 FBE           C3     C    C1        0.000     -4.439    0.233    0.868
 FBE           H3     H    H         0.000     -4.616    1.271    0.641
 FBE           C4     C    CH2       0.000     -5.471   -0.557    1.630
 FBE           H41    H    H         0.000     -5.119   -1.582    1.763
 FBE           H42    H    H         0.000     -6.409   -0.565    1.070
 FBE           N      N    NH2       0.000     -5.690    0.060    2.943
 FBE           HN2    H    H         0.000     -5.176    0.892    3.209
 FBE           HN1    H    H         0.000     -6.357   -0.341    3.592
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
 FBE      O      n/a    C      START
 FBE      C      O      C1     .
 FBE      H      C      .      .
 FBE      C1     C      C2     .
 FBE      H11    C1     .      .
 FBE      H12    C1     .      .
 FBE      C2     C1     C3     .
 FBE      H2     C2     .      .
 FBE      C3     C2     C4     .
 FBE      H3     C3     .      .
 FBE      C4     C3     N      .
 FBE      H41    C4     .      .
 FBE      H42    C4     .      .
 FBE      N      C4     HN1    .
 FBE      HN2    N      .      .
 FBE      HN1    N      .      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
 FBE      C      O         double      1.220    0.020
 FBE      C1     C         single      1.510    0.020
 FBE      H      C         single      1.077    0.020
 FBE      C2     C1        single      1.510    0.020
 FBE      H11    C1        single      1.092    0.020
 FBE      H12    C1        single      1.092    0.020
 FBE      C3     C2        double      1.330    0.020
 FBE      H2     C2        single      1.077    0.020
 FBE      C4     C3        single      1.510    0.020
 FBE      H3     C3        single      1.077    0.020
 FBE      N      C4        single      1.450    0.020
 FBE      H41    C4        single      1.092    0.020
 FBE      H42    C4        single      1.092    0.020
 FBE      HN1    N         single      1.010    0.020
 FBE      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
 FBE      O      C      H       123.000    3.000
 FBE      O      C      C1      120.500    3.000
 FBE      H      C      C1      120.000    3.000
 FBE      C      C1     H11     109.470    3.000
 FBE      C      C1     H12     109.470    3.000
 FBE      C      C1     C2      109.470    3.000
 FBE      H11    C1     H12     107.900    3.000
 FBE      H11    C1     C2      109.470    3.000
 FBE      H12    C1     C2      109.470    3.000
 FBE      C1     C2     H2      120.000    3.000
 FBE      C1     C2     C3      120.000    3.000
 FBE      H2     C2     C3      120.000    3.000
 FBE      C2     C3     H3      120.000    3.000
 FBE      C2     C3     C4      120.000    3.000
 FBE      H3     C3     C4      120.000    3.000
 FBE      C3     C4     H41     109.470    3.000
 FBE      C3     C4     H42     109.470    3.000
 FBE      C3     C4     N       111.600    3.000
 FBE      H41    C4     H42     107.900    3.000
 FBE      H41    C4     N       109.470    3.000
 FBE      H42    C4     N       109.470    3.000
 FBE      C4     N      HN2     120.000    3.000
 FBE      C4     N      HN1     120.000    3.000
 FBE      HN2    N      HN1     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
 FBE      var_1    O      C      C1     C2       120.012   20.000   1
 FBE      var_2    C      C1     C2     C3       120.042   20.000   1
 FBE      CONST_1  C1     C2     C3     C4      -179.947    0.000   0
 FBE      var_3    C2     C3     C4     N        119.963   20.000   1
 FBE      var_4    C3     C4     N      HN1      179.966   20.000   1
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
 FBE      plan-1    C         0.020
 FBE      plan-1    O         0.020
 FBE      plan-1    C1        0.020
 FBE      plan-1    H         0.020
 FBE      plan-2    C2        0.020
 FBE      plan-2    C1        0.020
 FBE      plan-2    C3        0.020
 FBE      plan-2    H2        0.020
 FBE      plan-2    C4        0.020
 FBE      plan-2    H3        0.020
 FBE      plan-3    N         0.020
 FBE      plan-3    C4        0.020
 FBE      plan-3    HN1       0.020
 FBE      plan-3    HN2       0.020
# ------------------------------------------------------
