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
P3P      P3P '(2S)-2-AMINO-4-[METHYL(PHOSPHONOOXY)' non-polymer        25  15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_P3P
#
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
 P3P           O14    O    OP       -0.666      0.000    0.000    0.000
 P3P           P12    P    P         0.000     -1.003    1.088   -0.317
 P3P           O15    O    OP       -0.666     -1.160    1.207   -1.817
 P3P           O13    O    OP       -0.666     -0.514    2.405    0.244
 P3P           OEB    O    O2        0.000     -2.424    0.718    0.343
 P3P           PDP    P    P         0.000     -3.538    1.578   -0.438
 P3P           OEA    O    O         0.000     -3.519    1.221   -1.874
 P3P           CEP    C    CH3       0.000     -3.180    3.355   -0.247
 P3P           HEP3   H    H         0.000     -3.194    3.612    0.781
 P3P           HEP2   H    H         0.000     -2.223    3.570   -0.649
 P3P           HEP1   H    H         0.000     -3.912    3.922   -0.761
 P3P           CGP    C    CH2       0.000     -5.185    1.212    0.256
 P3P           HGP1   H    H         0.000     -5.928    1.861   -0.211
 P3P           HGP2   H    H         0.000     -5.173    1.391    1.334
 P3P           CBP    C    CH2       0.000     -5.539   -0.251   -0.015
 P3P           HBP1   H    H         0.000     -4.793   -0.898    0.451
 P3P           HBP2   H    H         0.000     -5.550   -0.428   -1.093
 P3P           CAP    C    CH1       0.000     -6.920   -0.558    0.568
 P3P           HAP    H    H         0.000     -7.654    0.152    0.163
 P3P           NP     N    NH2       0.000     -6.873   -0.433    2.030
 P3P           HNP2   H    H         0.000     -7.466    0.237    2.506
 P3P           HNP1   H    H         0.000     -6.247   -1.016    2.574
 P3P           CP     C    C         0.000     -7.321   -1.962    0.195
 P3P           OTP    O    OC       -0.500     -7.783   -2.199   -0.943
 P3P           OP     O    OC       -0.500     -7.193   -2.890    1.024
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
 P3P      O14    n/a    P12    START
 P3P      P12    O14    OEB    .
 P3P      O15    P12    .      .
 P3P      O13    P12    .      .
 P3P      OEB    P12    PDP    .
 P3P      PDP    OEB    CGP    .
 P3P      OEA    PDP    .      .
 P3P      CEP    PDP    HEP1   .
 P3P      HEP3   CEP    .      .
 P3P      HEP2   CEP    .      .
 P3P      HEP1   CEP    .      .
 P3P      CGP    PDP    CBP    .
 P3P      HGP1   CGP    .      .
 P3P      HGP2   CGP    .      .
 P3P      CBP    CGP    CAP    .
 P3P      HBP1   CBP    .      .
 P3P      HBP2   CBP    .      .
 P3P      CAP    CBP    CP     .
 P3P      HAP    CAP    .      .
 P3P      NP     CAP    HNP1   .
 P3P      HNP2   NP     .      .
 P3P      HNP1   NP     .      .
 P3P      CP     CAP    OP     .
 P3P      OTP    CP     .      .
 P3P      OP     CP     .      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
 P3P      OTP    CP        deloc       1.250    0.020
 P3P      OP     CP        deloc       1.250    0.020
 P3P      CP     CAP       single      1.500    0.020
 P3P      NP     CAP       single      1.450    0.020
 P3P      CAP    CBP       single      1.524    0.020
 P3P      HAP    CAP       single      1.099    0.020
 P3P      HNP1   NP        single      1.010    0.020
 P3P      HNP2   NP        single      1.010    0.020
 P3P      CBP    CGP       single      1.524    0.020
 P3P      HBP1   CBP       single      1.092    0.020
 P3P      HBP2   CBP       single      1.092    0.020
 P3P      CGP    PDP       single      1.812    0.020
 P3P      HGP1   CGP       single      1.092    0.020
 P3P      HGP2   CGP       single      1.092    0.020
 P3P      OEA    PDP       double      1.480    0.020
 P3P      CEP    PDP       single      1.812    0.020
 P3P      PDP    OEB       single      1.610    0.020
 P3P      HEP1   CEP       single      1.059    0.020
 P3P      HEP2   CEP       single      1.059    0.020
 P3P      HEP3   CEP       single      1.059    0.020
 P3P      OEB    P12       single      1.610    0.020
 P3P      O15    P12       deloc       1.510    0.020
 P3P      O13    P12       deloc       1.510    0.020
 P3P      P12    O14       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
 P3P      O14    P12    O15     119.900    3.000
 P3P      O14    P12    O13     119.900    3.000
 P3P      O14    P12    OEB     108.200    3.000
 P3P      O15    P12    O13     119.900    3.000
 P3P      O15    P12    OEB     108.200    3.000
 P3P      O13    P12    OEB     108.200    3.000
 P3P      P12    OEB    PDP     120.500    3.000
 P3P      OEB    PDP    OEA     109.500    3.000
 P3P      OEB    PDP    CEP     109.500    3.000
 P3P      OEB    PDP    CGP     109.500    3.000
 P3P      OEA    PDP    CEP     109.500    3.000
 P3P      OEA    PDP    CGP     109.500    3.000
 P3P      CEP    PDP    CGP     109.500    3.000
 P3P      PDP    CEP    HEP3    109.500    3.000
 P3P      PDP    CEP    HEP2    109.500    3.000
 P3P      PDP    CEP    HEP1    109.500    3.000
 P3P      HEP3   CEP    HEP2    109.470    3.000
 P3P      HEP3   CEP    HEP1    109.470    3.000
 P3P      HEP2   CEP    HEP1    109.470    3.000
 P3P      PDP    CGP    HGP1    109.500    3.000
 P3P      PDP    CGP    HGP2    109.500    3.000
 P3P      PDP    CGP    CBP     109.500    3.000
 P3P      HGP1   CGP    HGP2    107.900    3.000
 P3P      HGP1   CGP    CBP     109.470    3.000
 P3P      HGP2   CGP    CBP     109.470    3.000
 P3P      CGP    CBP    HBP1    109.470    3.000
 P3P      CGP    CBP    HBP2    109.470    3.000
 P3P      CGP    CBP    CAP     111.000    3.000
 P3P      HBP1   CBP    HBP2    107.900    3.000
 P3P      HBP1   CBP    CAP     109.470    3.000
 P3P      HBP2   CBP    CAP     109.470    3.000
 P3P      CBP    CAP    HAP     108.340    3.000
 P3P      CBP    CAP    NP      109.470    3.000
 P3P      CBP    CAP    CP      109.470    3.000
 P3P      HAP    CAP    NP      109.470    3.000
 P3P      HAP    CAP    CP      108.810    3.000
 P3P      NP     CAP    CP      109.470    3.000
 P3P      CAP    NP     HNP2    120.000    3.000
 P3P      CAP    NP     HNP1    120.000    3.000
 P3P      HNP2   NP     HNP1    120.000    3.000
 P3P      CAP    CP     OTP     118.500    3.000
 P3P      CAP    CP     OP      118.500    3.000
 P3P      OTP    CP     OP      123.000    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
 P3P      var_1    O14    P12    OEB    PDP     -159.990   20.000   1
 P3P      var_2    P12    OEB    PDP    CGP     -179.965   20.000   1
 P3P      var_3    OEB    PDP    CEP    HEP1    -179.994   20.000   1
 P3P      var_4    OEB    PDP    CGP    CBP      -65.025   20.000   1
 P3P      var_5    PDP    CGP    CBP    CAP      179.970   20.000   3
 P3P      var_6    CGP    CBP    CAP    CP       175.017   20.000   3
 P3P      var_7    CBP    CAP    NP     HNP1     -60.100   20.000   1
 P3P      var_8    CBP    CAP    CP     OP       100.064   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
 P3P      chir_01  CAP    CP     NP     CBP       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
 P3P      plan-1    CP        0.020
 P3P      plan-1    OTP       0.020
 P3P      plan-1    OP        0.020
 P3P      plan-1    CAP       0.020
 P3P      plan-2    NP        0.020
 P3P      plan-2    CAP       0.020
 P3P      plan-2    HNP1      0.020
 P3P      plan-2    HNP2      0.020
# ------------------------------------------------------
