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
GAI      GAI 'GUANIDINE                           ' non-polymer         9   4 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_GAI
#
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
 GAI           N1     N    N         0.000      0.000    0.000    0.000
 GAI           HN1    H    H         0.000      0.400    0.000   -0.874
 GAI           C      C    C         0.000     -1.296    0.000    0.142
 GAI           N3     N    NH2       0.000     -2.109    0.000   -0.965
 GAI           HN32   H    H         0.000     -3.122    0.000   -0.867
 GAI           HN31   H    H         0.000     -1.712    0.000   -1.903
 GAI           N2     N    NH2       0.000     -1.847    0.000    1.401
 GAI           HN22   H    H         0.000     -2.858    0.000    1.528
 GAI           HN21   H    H         0.000     -1.255    0.000    2.230
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
 GAI      N1     n/a    C      START
 GAI      HN1    N1     .      .
 GAI      C      N1     N2     .
 GAI      N3     C      HN31   .
 GAI      HN32   N3     .      .
 GAI      HN31   N3     .      .
 GAI      N2     C      HN21   .
 GAI      HN22   N2     .      .
 GAI      HN21   N2     .      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
 GAI      C      N1        double      1.260    0.020
 GAI      N2     C         single      1.332    0.020
 GAI      N3     C         single      1.332    0.020
 GAI      HN1    N1        single      0.954    0.020
 GAI      HN21   N2        single      1.010    0.020
 GAI      HN22   N2        single      1.010    0.020
 GAI      HN31   N3        single      1.010    0.020
 GAI      HN32   N3        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
 GAI      HN1    N1     C       120.000    3.000
 GAI      N1     C      N3      120.000    3.000
 GAI      N1     C      N2      120.000    3.000
 GAI      N3     C      N2      120.000    3.000
 GAI      C      N3     HN32    120.000    3.000
 GAI      C      N3     HN31    120.000    3.000
 GAI      HN32   N3     HN31    120.000    3.000
 GAI      C      N2     HN22    120.000    3.000
 GAI      C      N2     HN21    120.000    3.000
 GAI      HN22   N2     HN21    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
 GAI      CONST_1  HN1    N1     C      N2       180.000    0.000   0
 GAI      CONST_2  N1     C      N3     HN31       0.000    0.000   0
 GAI      CONST_3  N1     C      N2     HN21       0.000    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
 GAI      plan-1    C         0.020
 GAI      plan-1    N1        0.020
 GAI      plan-1    N2        0.020
 GAI      plan-1    N3        0.020
 GAI      plan-1    HN1       0.020
 GAI      plan-1    HN22      0.020
 GAI      plan-1    HN21      0.020
 GAI      plan-1    HN32      0.020
 GAI      plan-1    HN31      0.020
 GAI      plan-2    N2        0.020
 GAI      plan-2    C         0.020
 GAI      plan-2    HN21      0.020
 GAI      plan-2    HN22      0.020
 GAI      plan-3    N3        0.020
 GAI      plan-3    C         0.020
 GAI      plan-3    HN31      0.020
 GAI      plan-3    HN32      0.020
# ------------------------------------------------------
