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
A3B      A3B 'D-VINYLGLYCINE                      ' non-polymer        14   7 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_A3B
#
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
 A3B           OAC    O    OC       -0.500      0.000    0.000    0.000
 A3B           CAF    C    C         0.000     -1.245    0.093    0.078
 A3B           OAD    O    OC       -0.500     -1.762    0.994    0.775
 A3B           CAG    C    CH1       0.000     -2.121   -0.880   -0.669
 A3B           HAG    H    H         0.000     -2.873   -1.295    0.016
 A3B           NAB    N    NT3       1.000     -1.296   -1.968   -1.208
 A3B           HAB3   H    H         0.000     -0.823   -2.454   -0.430
 A3B           HAB2   H    H         0.000     -1.899   -2.632   -1.717
 A3B           HAB1   H    H         0.000     -0.591   -1.574   -1.850
 A3B           CAE    C    C1        0.000     -2.813   -0.166   -1.801
 A3B           HAE    H    H         0.000     -3.400    0.715   -1.603
 A3B           CAA    C    C2        0.000     -2.701   -0.616   -3.026
 A3B           HAA2   H    H         0.000     -3.197   -0.105   -3.831
 A3B           HAA1   H    H         0.000     -2.114   -1.495   -3.221
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
 A3B      OAC    n/a    CAF    START
 A3B      CAF    OAC    CAG    .
 A3B      OAD    CAF    .      .
 A3B      CAG    CAF    CAE    .
 A3B      HAG    CAG    .      .
 A3B      NAB    CAG    HAB1   .
 A3B      HAB3   NAB    .      .
 A3B      HAB2   NAB    .      .
 A3B      HAB1   NAB    .      .
 A3B      CAE    CAG    CAA    .
 A3B      HAE    CAE    .      .
 A3B      CAA    CAE    HAA1   .
 A3B      HAA2   CAA    .      .
 A3B      HAA1   CAA    .      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
 A3B      CAA    CAE       double      1.320    0.020
 A3B      HAA1   CAA       single      1.077    0.020
 A3B      HAA2   CAA       single      1.077    0.020
 A3B      CAE    CAG       single      1.510    0.020
 A3B      HAE    CAE       single      1.077    0.020
 A3B      CAG    CAF       single      1.500    0.020
 A3B      NAB    CAG       single      1.488    0.020
 A3B      HAG    CAG       single      1.099    0.020
 A3B      OAD    CAF       deloc       1.250    0.020
 A3B      CAF    OAC       deloc       1.250    0.020
 A3B      HAB1   NAB       single      1.033    0.020
 A3B      HAB2   NAB       single      1.033    0.020
 A3B      HAB3   NAB       single      1.033    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
 A3B      OAC    CAF    OAD     123.000    3.000
 A3B      OAC    CAF    CAG     118.500    3.000
 A3B      OAD    CAF    CAG     118.500    3.000
 A3B      CAF    CAG    HAG     108.810    3.000
 A3B      CAF    CAG    NAB     111.600    3.000
 A3B      CAF    CAG    CAE     109.470    3.000
 A3B      HAG    CAG    NAB     108.550    3.000
 A3B      HAG    CAG    CAE     108.810    3.000
 A3B      NAB    CAG    CAE     111.600    3.000
 A3B      CAG    NAB    HAB3    109.470    3.000
 A3B      CAG    NAB    HAB2    109.470    3.000
 A3B      CAG    NAB    HAB1    109.470    3.000
 A3B      HAB3   NAB    HAB2    109.470    3.000
 A3B      HAB3   NAB    HAB1    109.470    3.000
 A3B      HAB2   NAB    HAB1    109.470    3.000
 A3B      CAG    CAE    HAE     120.000    3.000
 A3B      CAG    CAE    CAA     120.000    3.000
 A3B      HAE    CAE    CAA     120.000    3.000
 A3B      CAE    CAA    HAA2    120.000    3.000
 A3B      CAE    CAA    HAA1    120.000    3.000
 A3B      HAA2   CAA    HAA1    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
 A3B      var_1    OAC    CAF    CAG    CAE     -109.986   20.000   3
 A3B      var_2    CAF    CAG    NAB    HAB1     -60.032   20.000   1
 A3B      var_3    CAF    CAG    CAE    CAA      125.033   20.000   1
 A3B      CONST_1  CAG    CAE    CAA    HAA1      -0.066    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
 A3B      chir_01  CAG    CAE    CAF    NAB       positiv
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
 A3B      plan-1    CAA       0.020
 A3B      plan-1    CAE       0.020
 A3B      plan-1    HAA1      0.020
 A3B      plan-1    HAA2      0.020
 A3B      plan-1    CAG       0.020
 A3B      plan-1    HAE       0.020
 A3B      plan-2    CAF       0.020
 A3B      plan-2    CAG       0.020
 A3B      plan-2    OAD       0.020
 A3B      plan-2    OAC       0.020
# ------------------------------------------------------
