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
AZA      AZA '8-AZAXANTHINE                       ' non-polymer        14  11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AZA
#
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
 AZA           O6     O    O         0.000      0.000    0.000    0.000
 AZA           C6     C    CR6       0.000     -1.199    0.000   -0.209
 AZA           N1     N    NR16      0.000     -1.680    0.000   -1.470
 AZA           HN1    H    H         0.000     -1.017    0.001   -2.271
 AZA           C5     C    CR56      0.000     -2.155    0.000    0.906
 AZA           N7     N    NRD5      0.000     -2.024    0.000    2.242
 AZA           N8     N    NRD5      0.000     -3.188    0.000    2.791
 AZA           N9     N    NR15      0.000     -4.166    0.000    1.784
 AZA           HN9    H    H         0.000     -5.197    0.000    1.921
 AZA           C4     C    CR56      0.000     -3.512    0.000    0.605
 AZA           N3     N    NR16      0.000     -3.908    0.003   -0.712
 AZA           HN3    H    H         0.000     -4.922    0.008   -0.943
 AZA           C2     C    CR6       0.000     -3.002   -0.001   -1.705
 AZA           O2     O    O         0.000     -3.392   -0.001   -2.857
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
 AZA      O6     n/a    C6     START
 AZA      C6     O6     C5     .
 AZA      N1     C6     HN1    .
 AZA      HN1    N1     .      .
 AZA      C5     C6     N7     .
 AZA      N7     C5     N8     .
 AZA      N8     N7     N9     .
 AZA      N9     N8     C4     .
 AZA      HN9    N9     .      .
 AZA      C4     N9     N3     .
 AZA      N3     C4     C2     .
 AZA      HN3    N3     .      .
 AZA      C2     N3     O2     .
 AZA      O2     C2     .      END
 AZA      N1     C2     .    ADD
 AZA      C4     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
 AZA      N1     C2        single      1.337    0.020
 AZA      N1     C6        single      1.337    0.020
 AZA      HN1    N1        single      1.040    0.020
 AZA      O2     C2        double      1.250    0.020
 AZA      C2     N3        single      1.337    0.020
 AZA      N3     C4        single      1.337    0.020
 AZA      HN3    N3        single      1.040    0.020
 AZA      C4     C5        double      1.490    0.020
 AZA      C4     N9        single      1.340    0.020
 AZA      C5     C6        single      1.490    0.020
 AZA      N7     C5        single      1.350    0.020
 AZA      C6     O6        double      1.250    0.020
 AZA      N8     N7        double      1.404    0.020
 AZA      N9     N8        single      1.402    0.020
 AZA      HN9    N9        single      1.040    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
 AZA      O6     C6     N1      120.000    3.000
 AZA      O6     C6     C5      120.000    3.000
 AZA      N1     C6     C5      120.000    3.000
 AZA      C6     N1     HN1     120.000    3.000
 AZA      C6     N1     C2      120.000    3.000
 AZA      HN1    N1     C2      120.000    3.000
 AZA      C6     C5     N7      132.000    3.000
 AZA      C6     C5     C4      120.000    3.000
 AZA      N7     C5     C4      108.000    3.000
 AZA      C5     N7     N8      108.000    3.000
 AZA      N7     N8     N9      108.000    3.000
 AZA      N8     N9     HN9     108.000    3.000
 AZA      N8     N9     C4      108.000    3.000
 AZA      HN9    N9     C4      126.000    3.000
 AZA      N9     C4     N3      132.000    3.000
 AZA      N9     C4     C5      108.000    3.000
 AZA      N3     C4     C5      120.000    3.000
 AZA      C4     N3     HN3     120.000    3.000
 AZA      C4     N3     C2      120.000    3.000
 AZA      HN3    N3     C2      120.000    3.000
 AZA      N3     C2     O2      120.000    3.000
 AZA      N3     C2     N1      120.000    3.000
 AZA      O2     C2     N1      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
 AZA      CONST_1  O6     C6     N1     C2       180.000    0.000   0
 AZA      CONST_2  C6     N1     C2     N3         0.000    0.000   0
 AZA      CONST_3  O6     C6     C5     N7         0.000    0.000   0
 AZA      CONST_4  C6     C5     N7     N8       180.000    0.000   0
 AZA      CONST_5  C5     N7     N8     N9         0.000    0.000   0
 AZA      CONST_6  N7     N8     N9     C4         0.000    0.000   0
 AZA      CONST_7  N8     N9     C4     N3       180.000    0.000   0
 AZA      CONST_8  N9     C4     C5     C6       180.000    0.000   0
 AZA      CONST_9  N9     C4     N3     C2       180.000    0.000   0
 AZA      CONST_10 C4     N3     C2     O2       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
 AZA      plan-1    N1        0.020
 AZA      plan-1    C2        0.020
 AZA      plan-1    C6        0.020
 AZA      plan-1    HN1       0.020
 AZA      plan-1    N3        0.020
 AZA      plan-1    O2        0.020
 AZA      plan-1    C4        0.020
 AZA      plan-1    HN3       0.020
 AZA      plan-1    C5        0.020
 AZA      plan-1    N9        0.020
 AZA      plan-1    N7        0.020
 AZA      plan-1    N8        0.020
 AZA      plan-1    O6        0.020
 AZA      plan-1    HN9       0.020
# ------------------------------------------------------
