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
3AY      3AY 'PYRIMIDINE-2,4,6-TRIAMINE           ' non-polymer        16   9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_3AY
#
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
 3AY           NAI    N    NH2       0.000      0.000    0.000    0.000
 3AY           HAI1   H    H         0.000      0.720    0.717    0.001
 3AY           HAI2   H    H         0.000      0.280   -0.976   -0.001
 3AY           C4     C    CR6       0.000     -1.342    0.348    0.000
 3AY           C5     C    CR16      0.000     -1.722    1.688    0.000
 3AY           H5     H    H         0.000     -0.979    2.475   -0.001
 3AY           N3     N    NRD6      0.000     -2.283   -0.592    0.000
 3AY           C2     C    CR6       0.000     -3.568   -0.267    0.000
 3AY           NAH    N    NH2       0.000     -4.518   -1.273    0.000
 3AY           HAH2   H    H         0.000     -5.508   -1.048    0.000
 3AY           HAH1   H    H         0.000     -4.236   -2.249   -0.001
 3AY           N1     N    NRD6      0.000     -3.966    0.996    0.006
 3AY           C6     C    CR6       0.000     -3.081    1.990    0.001
 3AY           NAA    N    NH2       0.000     -3.507    3.309    0.001
 3AY           HAA2   H    H         0.000     -4.498    3.532    0.001
 3AY           HAA1   H    H         0.000     -2.833    4.070    0.002
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
 3AY      NAI    n/a    C4     START
 3AY      HAI1   NAI    .      .
 3AY      HAI2   NAI    .      .
 3AY      C4     NAI    N3     .
 3AY      C5     C4     H5     .
 3AY      H5     C5     .      .
 3AY      N3     C4     C2     .
 3AY      C2     N3     N1     .
 3AY      NAH    C2     HAH1   .
 3AY      HAH2   NAH    .      .
 3AY      HAH1   NAH    .      .
 3AY      N1     C2     C6     .
 3AY      C6     N1     NAA    .
 3AY      NAA    C6     HAA1   .
 3AY      HAA2   NAA    .      .
 3AY      HAA1   NAA    .      END
 3AY      C6     C5     .    ADD
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
 3AY      NAA    C6        single      1.355    0.020
 3AY      HAA1   NAA       single      1.010    0.020
 3AY      HAA2   NAA       single      1.010    0.020
 3AY      C6     C5        double      1.390    0.020
 3AY      C6     N1        single      1.350    0.020
 3AY      C5     C4        single      1.390    0.020
 3AY      H5     C5        single      1.083    0.020
 3AY      N1     C2        double      1.350    0.020
 3AY      NAH    C2        single      1.355    0.020
 3AY      C2     N3        single      1.350    0.020
 3AY      HAH1   NAH       single      1.010    0.020
 3AY      HAH2   NAH       single      1.010    0.020
 3AY      N3     C4        double      1.350    0.020
 3AY      C4     NAI       single      1.355    0.020
 3AY      HAI1   NAI       single      1.010    0.020
 3AY      HAI2   NAI       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
 3AY      HAI1   NAI    HAI2    120.000    3.000
 3AY      HAI1   NAI    C4      120.000    3.000
 3AY      HAI2   NAI    C4      120.000    3.000
 3AY      NAI    C4     C5      120.000    3.000
 3AY      NAI    C4     N3      120.000    3.000
 3AY      C5     C4     N3      120.000    3.000
 3AY      C4     C5     H5      120.000    3.000
 3AY      C4     C5     C6      120.000    3.000
 3AY      H5     C5     C6      120.000    3.000
 3AY      C4     N3     C2      120.000    3.000
 3AY      N3     C2     NAH     120.000    3.000
 3AY      N3     C2     N1      120.000    3.000
 3AY      NAH    C2     N1      120.000    3.000
 3AY      C2     NAH    HAH2    120.000    3.000
 3AY      C2     NAH    HAH1    120.000    3.000
 3AY      HAH2   NAH    HAH1    120.000    3.000
 3AY      C2     N1     C6      120.000    3.000
 3AY      N1     C6     NAA     120.000    3.000
 3AY      N1     C6     C5      120.000    3.000
 3AY      NAA    C6     C5      120.000    3.000
 3AY      C6     NAA    HAA2    120.000    3.000
 3AY      C6     NAA    HAA1    120.000    3.000
 3AY      HAA2   NAA    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
 3AY      CONST_1  HAI2   NAI    C4     N3         0.048    0.000   0
 3AY      CONST_2  NAI    C4     C5     C6       180.000    0.000   0
 3AY      CONST_3  NAI    C4     N3     C2       180.000    0.000   0
 3AY      CONST_4  C4     N3     C2     N1         0.000    0.000   0
 3AY      CONST_5  N3     C2     NAH    HAH1      -0.050    0.000   0
 3AY      CONST_6  N3     C2     N1     C6         0.000    0.000   0
 3AY      CONST_7  C2     N1     C6     NAA      180.000    0.000   0
 3AY      CONST_8  N1     C6     C5     C4         0.000    0.000   0
 3AY      CONST_9  N1     C6     NAA    HAA1     179.682    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
 3AY      plan-1    NAA       0.020
 3AY      plan-1    C6        0.020
 3AY      plan-1    HAA1      0.020
 3AY      plan-1    HAA2      0.020
 3AY      plan-2    C6        0.020
 3AY      plan-2    NAA       0.020
 3AY      plan-2    C5        0.020
 3AY      plan-2    N1        0.020
 3AY      plan-2    C2        0.020
 3AY      plan-2    N3        0.020
 3AY      plan-2    C4        0.020
 3AY      plan-2    H5        0.020
 3AY      plan-2    NAH       0.020
 3AY      plan-2    NAI       0.020
 3AY      plan-2    HAA2      0.020
 3AY      plan-2    HAA1      0.020
 3AY      plan-2    HAH2      0.020
 3AY      plan-2    HAH1      0.020
 3AY      plan-2    HAI1      0.020
 3AY      plan-2    HAI2      0.020
 3AY      plan-3    NAH       0.020
 3AY      plan-3    C2        0.020
 3AY      plan-3    HAH1      0.020
 3AY      plan-3    HAH2      0.020
 3AY      plan-4    NAI       0.020
 3AY      plan-4    C4        0.020
 3AY      plan-4    HAI1      0.020
 3AY      plan-4    HAI2      0.020
# ------------------------------------------------------
