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
CRD      CRD '(2E)-BUT-2-ENAL                     ' non-polymer        11   5 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CRD
#
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
 CRD           OC1    O    O         0.000      0.000    0.000    0.000
 CRD           CC4    C    C1        0.000     -0.771    0.000    0.936
 CRD           HC4    H    H         0.000     -0.394    0.000    1.944
 CRD           CC3    C    C1        0.000     -2.213    0.000    0.697
 CRD           HC3    H    H         0.000     -2.591    0.000   -0.312
 CRD           CC2    C    C1        0.000     -3.062    0.000    1.726
 CRD           HC2    H    H         0.000     -2.684    0.000    2.735
 CRD           CC1    C    CH3       0.000     -4.547    0.000    1.480
 CRD           HC13   H    H         0.000     -4.813    0.865    0.930
 CRD           HC12   H    H         0.000     -4.813   -0.865    0.930
 CRD           HC11   H    H         0.000     -5.058    0.000    2.408
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
 CRD      OC1    n/a    CC4    START
 CRD      CC4    OC1    CC3    .
 CRD      HC4    CC4    .      .
 CRD      CC3    CC4    CC2    .
 CRD      HC3    CC3    .      .
 CRD      CC2    CC3    CC1    .
 CRD      HC2    CC2    .      .
 CRD      CC1    CC2    HC11   .
 CRD      HC13   CC1    .      .
 CRD      HC12   CC1    .      .
 CRD      HC11   CC1    .      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
 CRD      CC1    CC2       single      1.510    0.020
 CRD      HC11   CC1       single      1.059    0.020
 CRD      HC12   CC1       single      1.059    0.020
 CRD      HC13   CC1       single      1.059    0.020
 CRD      CC2    CC3       double      1.330    0.020
 CRD      HC2    CC2       single      1.077    0.020
 CRD      CC3    CC4       single      1.460    0.020
 CRD      HC3    CC3       single      1.077    0.020
 CRD      CC4    OC1       double      1.220    0.020
 CRD      HC4    CC4       single      1.077    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
 CRD      OC1    CC4    HC4     123.000    3.000
 CRD      OC1    CC4    CC3     120.000    3.000
 CRD      HC4    CC4    CC3     120.000    3.000
 CRD      CC4    CC3    HC3     120.000    3.000
 CRD      CC4    CC3    CC2     120.000    3.000
 CRD      HC3    CC3    CC2     120.000    3.000
 CRD      CC3    CC2    HC2     120.000    3.000
 CRD      CC3    CC2    CC1     120.000    3.000
 CRD      HC2    CC2    CC1     120.000    3.000
 CRD      CC2    CC1    HC13    109.470    3.000
 CRD      CC2    CC1    HC12    109.470    3.000
 CRD      CC2    CC1    HC11    109.470    3.000
 CRD      HC13   CC1    HC12    109.470    3.000
 CRD      HC13   CC1    HC11    109.470    3.000
 CRD      HC12   CC1    HC11    109.470    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
 CRD      var_1    OC1    CC4    CC3    CC2      180.000   20.000   1
 CRD      CONST_1  CC4    CC3    CC2    CC1      180.000    0.000   0
 CRD      var_2    CC3    CC2    CC1    HC11     180.000   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
 CRD      plan-1    CC2       0.020
 CRD      plan-1    CC1       0.020
 CRD      plan-1    CC3       0.020
 CRD      plan-1    HC2       0.020
 CRD      plan-1    CC4       0.020
 CRD      plan-1    HC3       0.020
 CRD      plan-1    HC4       0.020
 CRD      plan-2    CC4       0.020
 CRD      plan-2    CC3       0.020
 CRD      plan-2    OC1       0.020
 CRD      plan-2    HC4       0.020
 CRD      plan-2    HC3       0.020
# ------------------------------------------------------
