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
PPO      PPO '3H-PYRAZOLO[4,3-D]PYRIMIDIN-7-OL    ' non-polymer        14  10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PPO
#
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
 PPO           O6     O    OH1       0.000      0.000    0.000    0.000
 PPO           HO6    H    H         0.000      0.319   -0.911   -0.044
 PPO           C6     C    CR6       0.000     -1.341   -0.003    0.187
 PPO           N1     N    NRD6      0.000     -1.854   -0.003    1.411
 PPO           C2     C    CR16      0.000     -3.157   -0.003    1.607
 PPO           HC2    H    H         0.000     -3.536   -0.003    2.622
 PPO           N3     N    NRD6      0.000     -4.017   -0.004    0.602
 PPO           C4     C    CR56      0.000     -3.592   -0.003   -0.637
 PPO           C5     C    CR56      0.000     -2.219    0.003   -0.911
 PPO           C9     C    CH2       0.000     -4.234   -0.002   -2.005
 PPO           HC92   H    H         0.000     -4.840    0.889   -2.181
 PPO           HC91   H    H         0.000     -4.839   -0.894   -2.182
 PPO           N8     N    NRD5      0.000     -3.079   -0.002   -2.918
 PPO           N7     N    NRD5      0.000     -2.038   -0.001   -2.256
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
 PPO      O6     n/a    C6     START
 PPO      HO6    O6     .      .
 PPO      C6     O6     N1     .
 PPO      N1     C6     C2     .
 PPO      C2     N1     N3     .
 PPO      HC2    C2     .      .
 PPO      N3     C2     C4     .
 PPO      C4     N3     C9     .
 PPO      C5     C4     .      .
 PPO      C9     C4     N8     .
 PPO      HC92   C9     .      .
 PPO      HC91   C9     .      .
 PPO      N8     C9     N7     .
 PPO      N7     N8     .      END
 PPO      C6     C5     .    ADD
 PPO      C5     N7     .    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
 PPO      C6     O6        single      1.362    0.020
 PPO      HO6    O6        single      0.967    0.020
 PPO      C6     C5        single      1.490    0.020
 PPO      N1     C6        double      1.350    0.020
 PPO      C5     N7        single      1.350    0.020
 PPO      C5     C4        double      1.490    0.020
 PPO      N7     N8        double      1.404    0.020
 PPO      N8     C9        single      1.464    0.020
 PPO      C9     C4        single      1.457    0.020
 PPO      HC91   C9        single      1.092    0.020
 PPO      HC92   C9        single      1.092    0.020
 PPO      C4     N3        single      1.355    0.020
 PPO      N3     C2        double      1.337    0.020
 PPO      C2     N1        single      1.337    0.020
 PPO      HC2    C2        single      1.083    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
 PPO      HO6    O6     C6      109.470    3.000
 PPO      O6     C6     N1      120.000    3.000
 PPO      O6     C6     C5      120.000    3.000
 PPO      N1     C6     C5      120.000    3.000
 PPO      C6     N1     C2      120.000    3.000
 PPO      N1     C2     HC2     120.000    3.000
 PPO      N1     C2     N3      120.000    3.000
 PPO      HC2    C2     N3      120.000    3.000
 PPO      C2     N3     C4      120.000    3.000
 PPO      N3     C4     C5      120.000    3.000
 PPO      N3     C4     C9      120.000    3.000
 PPO      C5     C4     C9      120.000    3.000
 PPO      C4     C5     C6      120.000    3.000
 PPO      C4     C5     N7      108.000    3.000
 PPO      C6     C5     N7      132.000    3.000
 PPO      C4     C9     HC92    109.500    3.000
 PPO      C4     C9     HC91    109.500    3.000
 PPO      C4     C9     N8      109.500    3.000
 PPO      HC92   C9     HC91    107.900    3.000
 PPO      HC92   C9     N8      109.500    3.000
 PPO      HC91   C9     N8      109.500    3.000
 PPO      C9     N8     N7      108.000    3.000
 PPO      N8     N7     C5      108.000    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
 PPO      var_1    HO6    O6     C6     N1        90.021   20.000   1
 PPO      CONST_1  O6     C6     C5     C4       180.000    0.000   0
 PPO      CONST_2  O6     C6     N1     C2       180.000    0.000   0
 PPO      CONST_3  C6     N1     C2     N3         0.000    0.000   0
 PPO      CONST_4  N1     C2     N3     C4         0.000    0.000   0
 PPO      CONST_5  C2     N3     C4     C9       180.000    0.000   0
 PPO      CONST_6  N3     C4     C5     C6         0.000    0.000   0
 PPO      CONST_7  C4     C5     N7     N8         0.000    0.000   0
 PPO      CONST_8  N3     C4     C9     N8       180.000    0.000   0
 PPO      CONST_9  C4     C9     N8     N7         0.000    0.000   0
 PPO      CONST_10 C9     N8     N7     C5         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
 PPO      plan-1    C6        0.020
 PPO      plan-1    O6        0.020
 PPO      plan-1    C5        0.020
 PPO      plan-1    N1        0.020
 PPO      plan-1    N3        0.020
 PPO      plan-1    C2        0.020
 PPO      plan-1    N7        0.020
 PPO      plan-1    C4        0.020
 PPO      plan-1    N8        0.020
 PPO      plan-1    C9        0.020
 PPO      plan-1    HC2       0.020
# ------------------------------------------------------
