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
PEZ      PEZ '2-(PHOSPHONOOXY)BUTANOIC ACID       ' non-polymer        17  11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PEZ
#
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
 PEZ           O3P    O    OP       -0.666      0.000    0.000    0.000
 PEZ           P      P    P         0.000     -0.679    0.687   -1.164
 PEZ           O1P    O    OP       -0.666     -0.236    0.041   -2.459
 PEZ           O2P    O    OP       -0.666     -0.301    2.152   -1.175
 PEZ           O2     O    O2        0.000     -2.275    0.545   -1.012
 PEZ           C2     C    CH1       0.000     -2.568   -0.852   -1.008
 PEZ           H2     H    H         0.000     -1.634   -1.422   -1.108
 PEZ           C1     C    C         0.000     -3.244   -1.221    0.287
 PEZ           "O2'"  O    OC       -0.500     -3.462   -0.343    1.151
 PEZ           O1     O    OC       -0.500     -3.589   -2.405    0.499
 PEZ           C3     C    CH2       0.000     -3.494   -1.184   -2.179
 PEZ           H31    H    H         0.000     -4.423   -0.619   -2.079
 PEZ           H32    H    H         0.000     -3.717   -2.253   -2.174
 PEZ           C4     C    CH3       0.000     -2.807   -0.811   -3.495
 PEZ           H43    H    H         0.000     -2.589    0.227   -3.501
 PEZ           H42    H    H         0.000     -1.904   -1.359   -3.594
 PEZ           H41    H    H         0.000     -3.446   -1.039   -4.309
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
 PEZ      O3P    n/a    P      START
 PEZ      P      O3P    O2     .
 PEZ      O1P    P      .      .
 PEZ      O2P    P      .      .
 PEZ      O2     P      C2     .
 PEZ      C2     O2     C3     .
 PEZ      H2     C2     .      .
 PEZ      C1     C2     O1     .
 PEZ      "O2'"  C1     .      .
 PEZ      O1     C1     .      .
 PEZ      C3     C2     C4     .
 PEZ      H31    C3     .      .
 PEZ      H32    C3     .      .
 PEZ      C4     C3     H41    .
 PEZ      H43    C4     .      .
 PEZ      H42    C4     .      .
 PEZ      H41    C4     .      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
 PEZ      O1     C1        deloc       1.250    0.020
 PEZ      "O2'"  C1        deloc       1.250    0.020
 PEZ      C1     C2        single      1.500    0.020
 PEZ      C2     O2        single      1.426    0.020
 PEZ      C3     C2        single      1.524    0.020
 PEZ      H2     C2        single      1.099    0.020
 PEZ      O2     P         single      1.610    0.020
 PEZ      O1P    P         deloc       1.510    0.020
 PEZ      O2P    P         deloc       1.510    0.020
 PEZ      P      O3P       deloc       1.510    0.020
 PEZ      C4     C3        single      1.513    0.020
 PEZ      H31    C3        single      1.092    0.020
 PEZ      H32    C3        single      1.092    0.020
 PEZ      H41    C4        single      1.059    0.020
 PEZ      H42    C4        single      1.059    0.020
 PEZ      H43    C4        single      1.059    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
 PEZ      O3P    P      O1P     119.900    3.000
 PEZ      O3P    P      O2P     119.900    3.000
 PEZ      O3P    P      O2      108.200    3.000
 PEZ      O1P    P      O2P     119.900    3.000
 PEZ      O1P    P      O2      108.200    3.000
 PEZ      O2P    P      O2      108.200    3.000
 PEZ      P      O2     C2      120.500    3.000
 PEZ      O2     C2     H2      109.470    3.000
 PEZ      O2     C2     C1      109.470    3.000
 PEZ      O2     C2     C3      109.470    3.000
 PEZ      H2     C2     C1      108.810    3.000
 PEZ      H2     C2     C3      108.340    3.000
 PEZ      C1     C2     C3      109.470    3.000
 PEZ      C2     C1     "O2'"   118.500    3.000
 PEZ      C2     C1     O1      118.500    3.000
 PEZ      "O2'"  C1     O1      123.000    3.000
 PEZ      C2     C3     H31     109.470    3.000
 PEZ      C2     C3     H32     109.470    3.000
 PEZ      C2     C3     C4      111.000    3.000
 PEZ      H31    C3     H32     107.900    3.000
 PEZ      H31    C3     C4      109.470    3.000
 PEZ      H32    C3     C4      109.470    3.000
 PEZ      C3     C4     H43     109.470    3.000
 PEZ      C3     C4     H42     109.470    3.000
 PEZ      C3     C4     H41     109.470    3.000
 PEZ      H43    C4     H42     109.470    3.000
 PEZ      H43    C4     H41     109.470    3.000
 PEZ      H42    C4     H41     109.470    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
 PEZ      var_1    O3P    P      O2     C2       -60.063   20.000   1
 PEZ      var_2    P      O2     C2     C3      -119.898   20.000   1
 PEZ      var_3    O2     C2     C1     O1      -179.975   20.000   3
 PEZ      var_4    O2     C2     C3     C4        59.951   20.000   3
 PEZ      var_5    C2     C3     C4     H41     -179.983   20.000   3
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 PEZ      chir_01  C2     C1     O2     C3        positiv
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
 PEZ      plan-1    C1        0.020
 PEZ      plan-1    O1        0.000
 PEZ      plan-1    "O2'"     0.000
 PEZ      plan-1    C2        0.000
# ------------------------------------------------------
