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
PGH      PGH 'PHOSPHOGLYCOLOHYDROXAMIC ACID       ' non-polymer        14  10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PGH
#
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
 PGH           O4P    O    OP       -0.666      0.000    0.000    0.000
 PGH           P      P    P         0.000     -1.161   -0.782   -0.574
 PGH           O2P    O    OP       -0.666     -1.053   -2.230   -0.148
 PGH           O3P    O    OP       -0.666     -1.128   -0.697   -2.085
 PGH           O1P    O    O2        0.000     -2.544   -0.165   -0.032
 PGH           C2     C    CH2       0.000     -2.515   -0.272    1.392
 PGH           H21    H    H         0.000     -1.662    0.287    1.781
 PGH           H22    H    H         0.000     -2.420   -1.323    1.674
 PGH           C1     C    C         0.000     -3.790    0.290    1.965
 PGH           O1     O    O         0.000     -4.639    0.740    1.227
 PGH           N2     N    NH1       0.000     -3.986    0.295    3.299
 PGH           HN     H    H         0.000     -3.278   -0.079    3.914
 PGH           O2     O    OH1       0.000     -5.184    0.824    3.837
 PGH           HO2    H    H         0.000     -5.331    0.830    4.797
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
 PGH      O4P    n/a    P      START
 PGH      P      O4P    O1P    .
 PGH      O2P    P      .      .
 PGH      O3P    P      .      .
 PGH      O1P    P      C2     .
 PGH      C2     O1P    C1     .
 PGH      H21    C2     .      .
 PGH      H22    C2     .      .
 PGH      C1     C2     N2     .
 PGH      O1     C1     .      .
 PGH      N2     C1     O2     .
 PGH      HN     N2     .      .
 PGH      O2     N2     HO2    .
 PGH      HO2    O2     .      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
 PGH      C1     C2        single      1.510    0.020
 PGH      N2     C1        single      1.330    0.020
 PGH      O1     C1        double      1.220    0.020
 PGH      C2     O1P       single      1.426    0.020
 PGH      H21    C2        single      1.092    0.020
 PGH      H22    C2        single      1.092    0.020
 PGH      O2     N2        single      1.392    0.020
 PGH      HN     N2        single      1.010    0.020
 PGH      HO2    O2        single      0.967    0.020
 PGH      O1P    P         single      1.610    0.020
 PGH      O2P    P         deloc       1.510    0.020
 PGH      O3P    P         deloc       1.510    0.020
 PGH      P      O4P       deloc       1.510    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
 PGH      O4P    P      O2P     119.900    3.000
 PGH      O4P    P      O3P     119.900    3.000
 PGH      O4P    P      O1P     108.200    3.000
 PGH      O2P    P      O3P     119.900    3.000
 PGH      O2P    P      O1P     108.200    3.000
 PGH      O3P    P      O1P     108.200    3.000
 PGH      P      O1P    C2      120.500    3.000
 PGH      O1P    C2     H21     109.470    3.000
 PGH      O1P    C2     H22     109.470    3.000
 PGH      O1P    C2     C1      109.470    3.000
 PGH      H21    C2     H22     107.900    3.000
 PGH      H21    C2     C1      109.470    3.000
 PGH      H22    C2     C1      109.470    3.000
 PGH      C2     C1     O1      120.500    3.000
 PGH      C2     C1     N2      116.500    3.000
 PGH      O1     C1     N2      123.000    3.000
 PGH      C1     N2     HN      120.000    3.000
 PGH      C1     N2     O2      120.000    3.000
 PGH      HN     N2     O2      120.200    3.000
 PGH      N2     O2     HO2     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
 PGH      var_1    O4P    P      O1P    C2       -59.960   20.000   1
 PGH      var_2    P      O1P    C2     C1      -179.938   20.000   1
 PGH      var_3    O1P    C2     C1     N2      -179.949   20.000   3
 PGH      CONST_1  C2     C1     N2     O2       180.000    0.000   0
 PGH      var_4    C1     N2     O2     HO2      179.952   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
 PGH      plan-1    C1        0.020
 PGH      plan-1    C2        0.020
 PGH      plan-1    N2        0.020
 PGH      plan-1    O1        0.020
 PGH      plan-1    HN        0.020
 PGH      plan-2    N2        0.020
 PGH      plan-2    C1        0.020
 PGH      plan-2    O2        0.020
 PGH      plan-2    HN        0.020
# ------------------------------------------------------
