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
AS9      AS9 'N-[HYDROXY(METHYL)PHOSPHORYL]-L-ASPA' non-polymer        21  13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AS9
#
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
 AS9           OD1    O    OC       -0.500      0.000    0.000    0.000
 AS9           CG     C    C         0.000     -0.780   -0.777    0.594
 AS9           OD2    O    OC       -0.500     -0.386   -1.741    1.287
 AS9           CB     C    CH2       0.000     -2.226   -0.391    0.361
 AS9           HB2    H    H         0.000     -2.284    0.110   -0.607
 AS9           HB3    H    H         0.000     -2.514    0.309    1.149
 AS9           CA     C    CH1       0.000     -3.172   -1.595    0.374
 AS9           HA     H    H         0.000     -3.101   -2.074    1.360
 AS9           C      C    C         0.000     -4.607   -1.136    0.175
 AS9           O      O    OC       -0.500     -5.322   -1.485   -0.790
 AS9           OXT    O    OC       -0.500     -5.010   -0.363    1.073
 AS9           N      N    NH1       0.000     -2.790   -2.565   -0.624
 AS9           H      H    H         0.000     -2.318   -2.272   -1.467
 AS9           PAM    P    P         0.000     -3.136   -4.167   -0.369
 AS9           OAG    O    O         0.000     -4.582   -4.582   -0.371
 AS9           OAD    O    OH1       0.000     -2.373   -4.606    0.995
 AS9           HOAD   H    H         0.000     -2.639   -4.226    1.846
 AS9           CAA    C    CH3       0.000     -2.199   -5.080   -1.596
 AS9           HAA3   H    H         0.000     -1.407   -5.594   -1.120
 AS9           HAA2   H    H         0.000     -2.836   -5.776   -2.075
 AS9           HAA1   H    H         0.000     -1.808   -4.406   -2.310
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
 AS9      OD1    n/a    CG     START
 AS9      CG     OD1    CB     .
 AS9      OD2    CG     .      .
 AS9      CB     CG     CA     .
 AS9      HB2    CB     .      .
 AS9      HB3    CB     .      .
 AS9      CA     CB     N      .
 AS9      HA     CA     .      .
 AS9      C      CA     OXT    .
 AS9      O      C      .      .
 AS9      OXT    C      .      .
 AS9      N      CA     PAM    .
 AS9      H      N      .      .
 AS9      PAM    N      CAA    .
 AS9      OAG    PAM    .      .
 AS9      OAD    PAM    HOAD   .
 AS9      HOAD   OAD    .      .
 AS9      CAA    PAM    HAA1   .
 AS9      HAA3   CAA    .      .
 AS9      HAA2   CAA    .      .
 AS9      HAA1   CAA    .      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
 AS9      CAA    PAM       single      1.812    0.020
 AS9      HAA1   CAA       single      1.059    0.020
 AS9      HAA2   CAA       single      1.059    0.020
 AS9      HAA3   CAA       single      1.059    0.020
 AS9      OAG    PAM       double      1.480    0.020
 AS9      PAM    N         single      1.750    0.020
 AS9      OAD    PAM       single      1.610    0.020
 AS9      HOAD   OAD       single      0.967    0.020
 AS9      N      CA        single      1.450    0.020
 AS9      H      N         single      1.010    0.020
 AS9      C      CA        single      1.500    0.020
 AS9      CA     CB        single      1.524    0.020
 AS9      HA     CA        single      1.099    0.020
 AS9      O      C         deloc       1.250    0.020
 AS9      OXT    C         deloc       1.250    0.020
 AS9      CB     CG        single      1.510    0.020
 AS9      HB2    CB        single      1.092    0.020
 AS9      HB3    CB        single      1.092    0.020
 AS9      OD2    CG        deloc       1.250    0.020
 AS9      CG     OD1       deloc       1.250    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
 AS9      OD1    CG     OD2     123.000    3.000
 AS9      OD1    CG     CB      118.500    3.000
 AS9      OD2    CG     CB      118.500    3.000
 AS9      CG     CB     HB2     109.470    3.000
 AS9      CG     CB     HB3     109.470    3.000
 AS9      CG     CB     CA      109.470    3.000
 AS9      HB2    CB     HB3     107.900    3.000
 AS9      HB2    CB     CA      109.470    3.000
 AS9      HB3    CB     CA      109.470    3.000
 AS9      CB     CA     HA      108.340    3.000
 AS9      CB     CA     C       109.470    3.000
 AS9      CB     CA     N       110.000    3.000
 AS9      HA     CA     C       108.810    3.000
 AS9      HA     CA     N       108.550    3.000
 AS9      C      CA     N       111.600    3.000
 AS9      CA     C      O       118.500    3.000
 AS9      CA     C      OXT     118.500    3.000
 AS9      O      C      OXT     123.000    3.000
 AS9      CA     N      H       118.500    3.000
 AS9      CA     N      PAM     120.000    3.000
 AS9      H      N      PAM     120.000    3.000
 AS9      N      PAM    OAG     109.500    3.000
 AS9      N      PAM    OAD     109.500    3.000
 AS9      N      PAM    CAA     109.500    3.000
 AS9      OAG    PAM    OAD     109.500    3.000
 AS9      OAG    PAM    CAA     109.500    3.000
 AS9      OAD    PAM    CAA     109.500    3.000
 AS9      PAM    OAD    HOAD    120.000    3.000
 AS9      PAM    CAA    HAA3    109.500    3.000
 AS9      PAM    CAA    HAA2    109.500    3.000
 AS9      PAM    CAA    HAA1    109.500    3.000
 AS9      HAA3   CAA    HAA2    109.470    3.000
 AS9      HAA3   CAA    HAA1    109.470    3.000
 AS9      HAA2   CAA    HAA1    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
 AS9      var_1    OD1    CG     CB     CA       149.029   20.000   3
 AS9      var_2    CG     CB     CA     N        -57.880   20.000   3
 AS9      var_3    CB     CA     C      OXT      -61.023   20.000   3
 AS9      var_4    CB     CA     N      PAM      151.254   20.000   3
 AS9      var_5    CA     N      PAM    CAA     -167.287   20.000   1
 AS9      var_6    N      PAM    OAD    HOAD      66.266   20.000   1
 AS9      var_7    N      PAM    CAA    HAA1     -11.358   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
 AS9      chir_01  CA     N      C      CB        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
 AS9      plan-1    N         0.020
 AS9      plan-1    PAM       0.020
 AS9      plan-1    CA        0.020
 AS9      plan-1    H         0.020
 AS9      plan-2    C         0.020
 AS9      plan-2    CA        0.020
 AS9      plan-2    OXT       0.020
 AS9      plan-2    O         0.020
 AS9      plan-3    CG        0.020
 AS9      plan-3    CB        0.020
 AS9      plan-3    OD2       0.020
 AS9      plan-3    OD1       0.020
# ------------------------------------------------------
