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
ALG      ALG 'GUANIDINOBUTYRYL GROUP              ' non-polymer        20   9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ALG
#
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
 ALG           O      O    O         0.000      0.000    0.000    0.000
 ALG           C      C    C1        0.000     -0.945   -0.213    0.721
 ALG           H1     H    H         0.000     -0.871   -0.953    1.501
 ALG           CA     C    CH2       0.000     -2.227    0.556    0.531
 ALG           HA1    H    H         0.000     -2.141    1.191   -0.353
 ALG           HA2    H    H         0.000     -2.410    1.179    1.409
 ALG           CB     C    CH2       0.000     -3.387   -0.424    0.348
 ALG           HB1    H    H         0.000     -3.470   -1.059    1.232
 ALG           HB2    H    H         0.000     -3.201   -1.047   -0.530
 ALG           CD     C    CH2       0.000     -4.689    0.357    0.155
 ALG           HD1    H    H         0.000     -4.604    0.992   -0.729
 ALG           HD2    H    H         0.000     -4.873    0.979    1.033
 ALG           NE     N    NH1       0.000     -5.800   -0.582   -0.022
 ALG           HNE    H    H         0.000     -5.628   -1.577   -0.004
 ALG           CZ     C    C         0.000     -7.076   -0.108   -0.213
 ALG           NH2    N    NH2       0.000     -7.310    1.247   -0.239
 ALG           HH22   H    H         0.000     -8.251    1.611   -0.380
 ALG           HH21   H    H         0.000     -6.547    1.910   -0.119
 ALG           NH1    N    N         0.000     -8.064   -0.943   -0.370
 ALG           HH1    H    H         0.000     -8.962   -0.626   -0.504
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
 ALG      O      n/a    C      START
 ALG      C      O      CA     .
 ALG      H1     C      .      .
 ALG      CA     C      CB     .
 ALG      HA1    CA     .      .
 ALG      HA2    CA     .      .
 ALG      CB     CA     CD     .
 ALG      HB1    CB     .      .
 ALG      HB2    CB     .      .
 ALG      CD     CB     NE     .
 ALG      HD1    CD     .      .
 ALG      HD2    CD     .      .
 ALG      NE     CD     CZ     .
 ALG      HNE    NE     .      .
 ALG      CZ     NE     NH1    .
 ALG      NH2    CZ     HH21   .
 ALG      HH22   NH2    .      .
 ALG      HH21   NH2    .      .
 ALG      NH1    CZ     HH1    .
 ALG      HH1    NH1    .      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
 ALG      C      O         double      1.220    0.020
 ALG      CA     C         single      1.510    0.020
 ALG      H1     C         single      1.077    0.020
 ALG      CB     CA        single      1.524    0.020
 ALG      HA1    CA        single      1.092    0.020
 ALG      HA2    CA        single      1.092    0.020
 ALG      CD     CB        single      1.524    0.020
 ALG      HB1    CB        single      1.092    0.020
 ALG      HB2    CB        single      1.092    0.020
 ALG      NE     CD        single      1.450    0.020
 ALG      HD1    CD        single      1.092    0.020
 ALG      HD2    CD        single      1.092    0.020
 ALG      CZ     NE        single      1.330    0.020
 ALG      HNE    NE        single      1.010    0.020
 ALG      NH1    CZ        double      1.260    0.020
 ALG      NH2    CZ        single      1.332    0.020
 ALG      HH1    NH1       single      0.954    0.020
 ALG      HH21   NH2       single      1.010    0.020
 ALG      HH22   NH2       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
 ALG      O      C      H1      123.000    3.000
 ALG      O      C      CA      120.500    3.000
 ALG      H1     C      CA      120.000    3.000
 ALG      C      CA     HA1     109.470    3.000
 ALG      C      CA     HA2     109.470    3.000
 ALG      C      CA     CB      109.470    3.000
 ALG      HA1    CA     HA2     107.900    3.000
 ALG      HA1    CA     CB      109.470    3.000
 ALG      HA2    CA     CB      109.470    3.000
 ALG      CA     CB     HB1     109.470    3.000
 ALG      CA     CB     HB2     109.470    3.000
 ALG      CA     CB     CD      111.000    3.000
 ALG      HB1    CB     HB2     107.900    3.000
 ALG      HB1    CB     CD      109.470    3.000
 ALG      HB2    CB     CD      109.470    3.000
 ALG      CB     CD     HD1     109.470    3.000
 ALG      CB     CD     HD2     109.470    3.000
 ALG      CB     CD     NE      112.000    3.000
 ALG      HD1    CD     HD2     107.900    3.000
 ALG      HD1    CD     NE      109.470    3.000
 ALG      HD2    CD     NE      109.470    3.000
 ALG      CD     NE     HNE     118.500    3.000
 ALG      CD     NE     CZ      121.500    3.000
 ALG      HNE    NE     CZ      120.000    3.000
 ALG      NE     CZ     NH2     120.000    3.000
 ALG      NE     CZ     NH1     120.000    3.000
 ALG      NH2    CZ     NH1     120.000    3.000
 ALG      CZ     NH2    HH22    120.000    3.000
 ALG      CZ     NH2    HH21    120.000    3.000
 ALG      HH22   NH2    HH21    120.000    3.000
 ALG      CZ     NH1    HH1     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
 ALG      var_1    O      C      CA     CB       124.974   20.000   1
 ALG      var_2    C      CA     CB     CD       179.998   20.000   3
 ALG      var_3    CA     CB     CD     NE       179.956   20.000   3
 ALG      var_4    CB     CD     NE     CZ       179.968   20.000   3
 ALG      CONST_1  CD     NE     CZ     NH1      180.000    0.000   0
 ALG      CONST_2  NE     CZ     NH2    HH21       0.000    0.000   0
 ALG      CONST_3  NE     CZ     NH1    HH1      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
 ALG      plan-1    C         0.020
 ALG      plan-1    O         0.020
 ALG      plan-1    CA        0.020
 ALG      plan-1    H1        0.020
 ALG      plan-2    NE        0.020
 ALG      plan-2    CD        0.020
 ALG      plan-2    CZ        0.020
 ALG      plan-2    HNE       0.020
 ALG      plan-3    CZ        0.020
 ALG      plan-3    NE        0.020
 ALG      plan-3    NH1       0.020
 ALG      plan-3    NH2       0.020
 ALG      plan-3    HH1       0.020
 ALG      plan-3    HNE       0.020
 ALG      plan-3    HH22      0.020
 ALG      plan-3    HH21      0.020
 ALG      plan-4    NH2       0.020
 ALG      plan-4    CZ        0.020
 ALG      plan-4    HH21      0.020
 ALG      plan-4    HH22      0.020
# ------------------------------------------------------
