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
6PR      6PR '(S)-4-AMINO-4-OXO-3-(2-PHOSPHONOACET' non-polymer        26  16 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_6PR
#
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
 6PR           O      O    O         0.000      0.000    0.000    0.000
 6PR           C      C    C         0.000      0.191   -0.822    0.871
 6PR           NAA    N    NH2       0.000      1.397   -0.905    1.468
 6PR           HAA2   H    H         0.000      1.560   -1.591    2.196
 6PR           HAA1   H    H         0.000      2.147   -0.283    1.192
 6PR           CA     C    CH1       0.000     -0.922   -1.751    1.288
 6PR           HA     H    H         0.000     -1.142   -1.604    2.354
 6PR           CB     C    CH2       0.000     -0.491   -3.200    1.051
 6PR           HB1    H    H         0.000      0.451   -3.388    1.569
 6PR           HB2    H    H         0.000     -0.357   -3.369   -0.019
 6PR           CG     C    C         0.000     -1.551   -4.131    1.579
 6PR           OD1    O    OC       -0.500     -2.584   -3.666    2.110
 6PR           OD2    O    OC       -0.500     -1.400   -5.369    1.487
 6PR           N      N    NH1       0.000     -2.121   -1.462    0.496
 6PR           HN     H    H         0.000     -2.314   -1.995   -0.340
 6PR           CAN    C    C         0.000     -2.965   -0.486    0.884
 6PR           OAD    O    O         0.000     -2.732    0.154    1.888
 6PR           CAJ    C    CH2       0.000     -4.198   -0.188    0.070
 6PR           HAJ1   H    H         0.000     -5.035    0.014    0.741
 6PR           HAJ2   H    H         0.000     -4.436   -1.050   -0.557
 6PR           PAP    P    P         0.000     -3.895    1.268   -0.983
 6PR           OAG    O    O         0.000     -2.686    1.040   -1.806
 6PR           OAE    O    OH1       0.000     -3.674    2.565   -0.055
 6PR           HOAE   H    H         0.000     -4.374    2.854    0.548
 6PR           OAH    O    OH1       0.000     -5.162    1.507   -1.946
 6PR           HOAH   H    H         0.000     -5.161    2.245   -2.571
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
 6PR      O      n/a    C      START
 6PR      C      O      CA     .
 6PR      NAA    C      HAA1   .
 6PR      HAA2   NAA    .      .
 6PR      HAA1   NAA    .      .
 6PR      CA     C      N      .
 6PR      HA     CA     .      .
 6PR      CB     CA     CG     .
 6PR      HB1    CB     .      .
 6PR      HB2    CB     .      .
 6PR      CG     CB     OD2    .
 6PR      OD1    CG     .      .
 6PR      OD2    CG     .      .
 6PR      N      CA     CAN    .
 6PR      HN     N      .      .
 6PR      CAN    N      CAJ    .
 6PR      OAD    CAN    .      .
 6PR      CAJ    CAN    PAP    .
 6PR      HAJ1   CAJ    .      .
 6PR      HAJ2   CAJ    .      .
 6PR      PAP    CAJ    OAH    .
 6PR      OAG    PAP    .      .
 6PR      OAE    PAP    HOAE   .
 6PR      HOAE   OAE    .      .
 6PR      OAH    PAP    HOAH   .
 6PR      HOAH   OAH    .      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
 6PR      OAH    PAP       single      1.610    0.020
 6PR      HOAH   OAH       single      0.967    0.020
 6PR      OAG    PAP       double      1.480    0.020
 6PR      OAE    PAP       single      1.610    0.020
 6PR      PAP    CAJ       single      1.812    0.020
 6PR      HOAE   OAE       single      0.967    0.020
 6PR      CAJ    CAN       single      1.510    0.020
 6PR      HAJ1   CAJ       single      1.092    0.020
 6PR      HAJ2   CAJ       single      1.092    0.020
 6PR      OAD    CAN       double      1.220    0.020
 6PR      CAN    N         single      1.330    0.020
 6PR      N      CA        single      1.450    0.020
 6PR      HN     N         single      1.010    0.020
 6PR      CB     CA        single      1.524    0.020
 6PR      CA     C         single      1.500    0.020
 6PR      HA     CA        single      1.099    0.020
 6PR      CG     CB        single      1.510    0.020
 6PR      HB1    CB        single      1.092    0.020
 6PR      HB2    CB        single      1.092    0.020
 6PR      OD2    CG        deloc       1.250    0.020
 6PR      OD1    CG        deloc       1.250    0.020
 6PR      C      O         double      1.220    0.020
 6PR      NAA    C         single      1.332    0.020
 6PR      HAA1   NAA       single      1.010    0.020
 6PR      HAA2   NAA       single      1.010    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
 6PR      O      C      NAA     123.000    3.000
 6PR      O      C      CA      120.500    3.000
 6PR      NAA    C      CA      120.000    3.000
 6PR      C      NAA    HAA2    120.000    3.000
 6PR      C      NAA    HAA1    120.000    3.000
 6PR      HAA2   NAA    HAA1    120.000    3.000
 6PR      C      CA     HA      108.810    3.000
 6PR      C      CA     CB      109.470    3.000
 6PR      C      CA     N       111.600    3.000
 6PR      HA     CA     CB      108.340    3.000
 6PR      HA     CA     N       108.550    3.000
 6PR      CB     CA     N       110.000    3.000
 6PR      CA     CB     HB1     109.470    3.000
 6PR      CA     CB     HB2     109.470    3.000
 6PR      CA     CB     CG      109.470    3.000
 6PR      HB1    CB     HB2     107.900    3.000
 6PR      HB1    CB     CG      109.470    3.000
 6PR      HB2    CB     CG      109.470    3.000
 6PR      CB     CG     OD1     118.500    3.000
 6PR      CB     CG     OD2     118.500    3.000
 6PR      OD1    CG     OD2     123.000    3.000
 6PR      CA     N      HN      118.500    3.000
 6PR      CA     N      CAN     121.500    3.000
 6PR      HN     N      CAN     120.000    3.000
 6PR      N      CAN    OAD     123.000    3.000
 6PR      N      CAN    CAJ     116.500    3.000
 6PR      OAD    CAN    CAJ     120.500    3.000
 6PR      CAN    CAJ    HAJ1    109.470    3.000
 6PR      CAN    CAJ    HAJ2    109.470    3.000
 6PR      CAN    CAJ    PAP     109.500    3.000
 6PR      HAJ1   CAJ    HAJ2    107.900    3.000
 6PR      HAJ1   CAJ    PAP     109.500    3.000
 6PR      HAJ2   CAJ    PAP     109.500    3.000
 6PR      CAJ    PAP    OAG     109.500    3.000
 6PR      CAJ    PAP    OAE     109.500    3.000
 6PR      CAJ    PAP    OAH     109.500    3.000
 6PR      OAG    PAP    OAE     109.500    3.000
 6PR      OAG    PAP    OAH     109.500    3.000
 6PR      OAE    PAP    OAH     109.500    3.000
 6PR      PAP    OAE    HOAE    120.000    3.000
 6PR      PAP    OAH    HOAH    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
 6PR      CONST_1  O      C      NAA    HAA1       0.000    0.000   0
 6PR      var_1    O      C      CA     N          0.047   20.000   3
 6PR      var_2    C      CA     CB     CG       175.009   20.000   3
 6PR      var_3    CA     CB     CG     OD2     -179.994   20.000   3
 6PR      var_4    C      CA     N      CAN      -85.006   20.000   3
 6PR      CONST_2  CA     N      CAN    CAJ      180.000    0.000   0
 6PR      var_5    N      CAN    CAJ    PAP      -99.976   20.000   3
 6PR      var_6    CAN    CAJ    PAP    OAH      174.987   20.000   1
 6PR      var_7    CAJ    PAP    OAE    HOAE     -59.995   20.000   1
 6PR      var_8    CAJ    PAP    OAH    HOAH     179.974   20.000   1
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
 6PR      chir_01  CA     N      CB     C         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
 6PR      plan-1    CAN       0.020
 6PR      plan-1    CAJ       0.020
 6PR      plan-1    OAD       0.020
 6PR      plan-1    N         0.020
 6PR      plan-1    HN        0.020
 6PR      plan-2    N         0.020
 6PR      plan-2    CAN       0.020
 6PR      plan-2    CA        0.020
 6PR      plan-2    HN        0.020
 6PR      plan-3    CG        0.020
 6PR      plan-3    CB        0.020
 6PR      plan-3    OD2       0.020
 6PR      plan-3    OD1       0.020
 6PR      plan-4    C         0.020
 6PR      plan-4    CA        0.020
 6PR      plan-4    O         0.020
 6PR      plan-4    NAA       0.020
 6PR      plan-4    HAA2      0.020
 6PR      plan-4    HAA1      0.020
 6PR      plan-5    NAA       0.020
 6PR      plan-5    C         0.020
 6PR      plan-5    HAA1      0.020
 6PR      plan-5    HAA2      0.020
# ------------------------------------------------------
