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
PAH      PAH 'PHOSPHONOACETOHYDROXAMIC ACID       ' non-polymer        15   9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PAH
#
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
 PAH           O1P    O    O         0.000      0.000    0.000    0.000
 PAH           P      P    P         0.000     -1.196   -0.364   -0.793
 PAH           O2P    O    OH1       0.000     -0.755   -1.283   -2.037
 PAH           HOP2   H    H         0.000     -0.134   -0.942   -2.694
 PAH           O3P    O    OH1       0.000     -1.904    0.974   -1.339
 PAH           HOP3   H    H         0.000     -2.704    0.912   -1.878
 PAH           C1     C    CH2       0.000     -2.365   -1.284    0.261
 PAH           H11    H    H         0.000     -1.884   -2.192    0.630
 PAH           H12    H    H         0.000     -3.247   -1.553   -0.325
 PAH           C2     C    C         0.000     -2.777   -0.421    1.425
 PAH           O2     O    O         0.000     -3.746    0.301    1.330
 PAH           N3     N    NH1       0.000     -2.071   -0.454    2.571
 PAH           HN3    H    H         0.000     -1.263   -1.056    2.649
 PAH           O3     O    OH1       0.000     -2.458    0.355    3.666
 PAH           HO3    H    H         0.000     -1.953    0.336    4.495
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
 PAH      O1P    n/a    P      START
 PAH      P      O1P    C1     .
 PAH      O2P    P      HOP2   .
 PAH      HOP2   O2P    .      .
 PAH      O3P    P      HOP3   .
 PAH      HOP3   O3P    .      .
 PAH      C1     P      C2     .
 PAH      H11    C1     .      .
 PAH      H12    C1     .      .
 PAH      C2     C1     N3     .
 PAH      O2     C2     .      .
 PAH      N3     C2     O3     .
 PAH      HN3    N3     .      .
 PAH      O3     N3     HO3    .
 PAH      HO3    O3     .      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
 PAH      C2     C1        single      1.510    0.020
 PAH      C1     P         single      1.812    0.020
 PAH      H11    C1        single      1.092    0.020
 PAH      H12    C1        single      1.092    0.020
 PAH      N3     C2        single      1.330    0.020
 PAH      O2     C2        double      1.220    0.020
 PAH      O3     N3        single      1.392    0.020
 PAH      HN3    N3        single      1.010    0.020
 PAH      HO3    O3        single      0.967    0.020
 PAH      P      O1P       double      1.480    0.020
 PAH      O2P    P         single      1.610    0.020
 PAH      HOP2   O2P       single      0.967    0.020
 PAH      O3P    P         single      1.610    0.020
 PAH      HOP3   O3P       single      0.967    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
 PAH      O1P    P      O2P     109.500    3.000
 PAH      O1P    P      O3P     109.500    3.000
 PAH      O1P    P      C1      109.500    3.000
 PAH      O2P    P      O3P     109.500    3.000
 PAH      O2P    P      C1      109.500    3.000
 PAH      O3P    P      C1      109.500    3.000
 PAH      P      O2P    HOP2    120.000    3.000
 PAH      P      O3P    HOP3    120.000    3.000
 PAH      P      C1     H11     109.500    3.000
 PAH      P      C1     H12     109.500    3.000
 PAH      P      C1     C2      109.500    3.000
 PAH      H11    C1     H12     107.900    3.000
 PAH      H11    C1     C2      109.470    3.000
 PAH      H12    C1     C2      109.470    3.000
 PAH      C1     C2     O2      120.500    3.000
 PAH      C1     C2     N3      116.500    3.000
 PAH      O2     C2     N3      123.000    3.000
 PAH      C2     N3     HN3     120.000    3.000
 PAH      C2     N3     O3      120.000    3.000
 PAH      HN3    N3     O3      120.200    3.000
 PAH      N3     O3     HO3     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
 PAH      var_1    O1P    P      O2P    HOP2     -59.981   20.000   1
 PAH      var_2    O1P    P      O3P    HOP3     179.985   20.000   1
 PAH      var_3    O1P    P      C1     C2        59.978   20.000   1
 PAH      var_4    P      C1     C2     N3       -90.030   20.000   3
 PAH      CONST_1  C1     C2     N3     O3       180.000    0.000   0
 PAH      var_5    C2     N3     O3     HO3      179.961   20.000   1
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
 PAH      plan-1    C2        0.020
 PAH      plan-1    C1        0.020
 PAH      plan-1    N3        0.020
 PAH      plan-1    O2        0.020
 PAH      plan-1    HN3       0.020
 PAH      plan-2    N3        0.020
 PAH      plan-2    C2        0.020
 PAH      plan-2    O3        0.020
 PAH      plan-2    HN3       0.020
# ------------------------------------------------------
