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
PVA      PVA '1-AMINO-2-METHYL-PROPYLPHOSPHONIC AC' non-polymer        21   9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PVA
#
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
 PVA           O1P    O    O         0.000      0.000    0.000    0.000
 PVA           P      P    P         0.000     -0.983    1.105    0.049
 PVA           O2P    O    OH1       0.000     -1.148    1.741   -1.421
 PVA           HOP2   H    H         0.000     -0.384    2.127   -1.870
 PVA           O3P    O    OH1       0.000     -0.463    2.238    1.067
 PVA           HOP3   H    H         0.000     -0.992    3.033    1.216
 PVA           C1     C    CH1       0.000     -2.589    0.464    0.619
 PVA           H1     H    H         0.000     -3.319    1.285    0.655
 PVA           N      N    NH2       0.000     -3.062   -0.569   -0.310
 PVA           HN2    H    H         0.000     -3.942   -0.454   -0.799
 PVA           HN1    H    H         0.000     -2.512   -1.405   -0.469
 PVA           C2     C    CH1       0.000     -2.432   -0.140    2.015
 PVA           H2     H    H         0.000     -3.401   -0.527    2.359
 PVA           CM     C    CH3       0.000     -1.939    0.937    2.984
 PVA           HM3    H    H         0.000     -2.641    1.729    3.020
 PVA           HM2    H    H         0.000     -1.829    0.520    3.952
 PVA           HM1    H    H         0.000     -1.004    1.311    2.653
 PVA           C3     C    CH3       0.000     -1.416   -1.282    1.965
 PVA           H33    H    H         0.000     -1.756   -2.029    1.295
 PVA           H32    H    H         0.000     -0.481   -0.910    1.634
 PVA           H31    H    H         0.000     -1.306   -1.701    2.932
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
 PVA      O1P    n/a    P      START
 PVA      P      O1P    C1     .
 PVA      O2P    P      HOP2   .
 PVA      HOP2   O2P    .      .
 PVA      O3P    P      HOP3   .
 PVA      HOP3   O3P    .      .
 PVA      C1     P      C2     .
 PVA      H1     C1     .      .
 PVA      N      C1     HN1    .
 PVA      HN2    N      .      .
 PVA      HN1    N      .      .
 PVA      C2     C1     C3     .
 PVA      H2     C2     .      .
 PVA      CM     C2     HM1    .
 PVA      HM3    CM     .      .
 PVA      HM2    CM     .      .
 PVA      HM1    CM     .      .
 PVA      C3     C2     H31    .
 PVA      H33    C3     .      .
 PVA      H32    C3     .      .
 PVA      H31    C3     .      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
 PVA      C2     C1        single      1.524    0.020
 PVA      N      C1        single      1.450    0.020
 PVA      C1     P         single      1.815    0.020
 PVA      H1     C1        single      1.099    0.020
 PVA      C3     C2        single      1.524    0.020
 PVA      CM     C2        single      1.524    0.020
 PVA      H2     C2        single      1.099    0.020
 PVA      H31    C3        single      1.059    0.020
 PVA      H32    C3        single      1.059    0.020
 PVA      H33    C3        single      1.059    0.020
 PVA      HM1    CM        single      1.059    0.020
 PVA      HM2    CM        single      1.059    0.020
 PVA      HM3    CM        single      1.059    0.020
 PVA      HN1    N         single      1.010    0.020
 PVA      HN2    N         single      1.010    0.020
 PVA      P      O1P       double      1.480    0.020
 PVA      O2P    P         single      1.610    0.020
 PVA      O3P    P         single      1.610    0.020
 PVA      HOP2   O2P       single      0.967    0.020
 PVA      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
 PVA      O1P    P      O2P     109.500    3.000
 PVA      O1P    P      O3P     109.500    3.000
 PVA      O1P    P      C1      109.500    3.000
 PVA      O2P    P      O3P     109.500    3.000
 PVA      O2P    P      C1      109.500    3.000
 PVA      O3P    P      C1      109.500    3.000
 PVA      P      O2P    HOP2    120.000    3.000
 PVA      P      O3P    HOP3    120.000    3.000
 PVA      P      C1     H1      109.500    3.000
 PVA      P      C1     N       109.500    3.000
 PVA      P      C1     C2      109.500    3.000
 PVA      H1     C1     N       109.470    3.000
 PVA      H1     C1     C2      108.340    3.000
 PVA      N      C1     C2      109.470    3.000
 PVA      C1     N      HN2     120.000    3.000
 PVA      C1     N      HN1     120.000    3.000
 PVA      HN2    N      HN1     120.000    3.000
 PVA      C1     C2     H2      108.340    3.000
 PVA      C1     C2     CM      111.000    3.000
 PVA      C1     C2     C3      111.000    3.000
 PVA      H2     C2     CM      108.340    3.000
 PVA      H2     C2     C3      108.340    3.000
 PVA      CM     C2     C3      111.000    3.000
 PVA      C2     CM     HM3     109.470    3.000
 PVA      C2     CM     HM2     109.470    3.000
 PVA      C2     CM     HM1     109.470    3.000
 PVA      HM3    CM     HM2     109.470    3.000
 PVA      HM3    CM     HM1     109.470    3.000
 PVA      HM2    CM     HM1     109.470    3.000
 PVA      C2     C3     H33     109.470    3.000
 PVA      C2     C3     H32     109.470    3.000
 PVA      C2     C3     H31     109.470    3.000
 PVA      H33    C3     H32     109.470    3.000
 PVA      H33    C3     H31     109.470    3.000
 PVA      H32    C3     H31     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
 PVA      var_1    O1P    P      O2P    HOP2     -59.993   20.000   1
 PVA      var_2    O1P    P      O3P    HOP3    -179.976   20.000   1
 PVA      var_3    O1P    P      C1     C2        59.963   20.000   1
 PVA      var_4    P      C1     N      HN1       60.034   20.000   1
 PVA      var_5    P      C1     C2     C3       -59.969   20.000   3
 PVA      var_6    C1     C2     CM     HM1      -59.967   20.000   3
 PVA      var_7    C1     C2     C3     H31      179.954   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
 PVA      chir_01  C1     C2     N      P         positiv
 PVA      chir_02  C2     C1     C3     CM        negativ
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
 PVA      plan-1    N         0.020
 PVA      plan-1    C1        0.000
 PVA      plan-1    HN1       0.000
 PVA      plan-1    HN2       0.000
# ------------------------------------------------------
