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
PSH      PSH '1-thiophosphono-L-histidine         ' peptide            24  15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PSH
#
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
 PSH           N      N    NH2       0.000      0.000    0.000    0.000
 PSH           HN1    H    H         0.000      0.937    0.124   -0.364
 PSH           HN2    H    H         0.000     -0.453    0.770    0.479
 PSH           CA     C    CH1       0.000     -0.696   -1.284   -0.164
 PSH           HA     H    H         0.000     -0.860   -1.740    0.822
 PSH           CB     C    CH2       0.000     -2.044   -1.049   -0.849
 PSH           HB1    H    H         0.000     -2.520   -2.011   -1.052
 PSH           HB2    H    H         0.000     -1.887   -0.517   -1.789
 PSH           CG     C    CR5       0.000     -2.930   -0.229    0.053
 PSH           ND1    N    NRD5      0.000     -3.256   -0.526    1.320
 PSH           CE1    C    CR15      0.000     -4.038    0.406    1.793
 PSH           HE1    H    H         0.000     -4.457    0.432    2.791
 PSH           NE2    N    NR5       0.000     -4.237    1.333    0.830
 PSH           CD2    C    CR15      0.000     -3.535    0.928   -0.273
 PSH           HD2    H    H         0.000     -3.478    1.441   -1.225
 PSH           P      P    P         0.000     -5.151    2.688    0.960
 PSH           O2     O    O         0.000     -5.142    3.159    2.363
 PSH           O1     O    OH1       0.000     -4.548    3.836    0.006
 PSH           HO1    H    H         0.000     -4.973    4.703   -0.035
 PSH           S      S    SH1       0.000     -7.142    2.256    0.373
 PSH           HS     H    H         0.000     -7.160    1.832   -0.891
 PSH           C      C    C         0.000      0.145   -2.205   -1.010
 PSH           O      O    OC       -0.500      1.039   -1.736   -1.749
 PSH           OXT    O    OC       -0.500     -0.053   -3.440   -0.974
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
 PSH      N      n/a    CA     START
 PSH      HN1    N      .      .
 PSH      HN2    N      .      .
 PSH      CA     N      C      .
 PSH      HA     CA     .      .
 PSH      CB     CA     CG     .
 PSH      HB1    CB     .      .
 PSH      HB2    CB     .      .
 PSH      CG     CB     ND1    .
 PSH      ND1    CG     CE1    .
 PSH      CE1    ND1    NE2    .
 PSH      HE1    CE1    .      .
 PSH      NE2    CE1    P      .
 PSH      CD2    NE2    HD2    .
 PSH      HD2    CD2    .      .
 PSH      P      NE2    S      .
 PSH      O2     P      .      .
 PSH      O1     P      HO1    .
 PSH      HO1    O1     .      .
 PSH      S      P      HS     .
 PSH      HS     S      .      .
 PSH      C      CA     .      END
 PSH      O      C      .      .
 PSH      OXT    C      .      .
 PSH      CG     CD2    .    ADD
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
 PSH      O2     P         double      1.480    0.020
 PSH      O1     P         single      1.610    0.020
 PSH      OXT    C         deloc       1.250    0.020
 PSH      S      P         single      2.075    0.020
 PSH      P      NE2       single      1.750    0.020
 PSH      O      C         deloc       1.250    0.020
 PSH      CD2    NE2       single      1.337    0.020
 PSH      CG     CD2       double      1.387    0.020
 PSH      C      CA        single      1.500    0.020
 PSH      NE2    CE1       single      1.337    0.020
 PSH      CG     CB        single      1.510    0.020
 PSH      ND1    CG        single      1.350    0.020
 PSH      CE1    ND1       double      1.350    0.020
 PSH      CB     CA        single      1.524    0.020
 PSH      CA     N         single      1.450    0.020
 PSH      HA     CA        single      1.099    0.020
 PSH      HB1    CB        single      1.092    0.020
 PSH      HB2    CB        single      1.092    0.020
 PSH      HD2    CD2       single      1.083    0.020
 PSH      HE1    CE1       single      1.083    0.020
 PSH      HS     S         single      1.330    0.020
 PSH      HO1    O1        single      0.967    0.020
 PSH      HN1    N         single      1.010    0.020
 PSH      HN2    N         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
 PSH      HN1    N      HN2     120.000    3.000
 PSH      HN1    N      CA      120.000    3.000
 PSH      HN2    N      CA      120.000    3.000
 PSH      N      CA     HA      109.470    3.000
 PSH      N      CA     CB      109.470    3.000
 PSH      N      CA     C       109.470    3.000
 PSH      HA     CA     CB      108.340    3.000
 PSH      HA     CA     C       108.810    3.000
 PSH      CB     CA     C       109.470    3.000
 PSH      CA     CB     HB1     109.470    3.000
 PSH      CA     CB     HB2     109.470    3.000
 PSH      CA     CB     CG      109.470    3.000
 PSH      HB1    CB     HB2     107.900    3.000
 PSH      HB1    CB     CG      109.470    3.000
 PSH      HB2    CB     CG      109.470    3.000
 PSH      CB     CG     ND1     126.000    3.000
 PSH      CB     CG     CD2     126.000    3.000
 PSH      ND1    CG     CD2     108.000    3.000
 PSH      CG     ND1    CE1     108.000    3.000
 PSH      ND1    CE1    HE1     126.000    3.000
 PSH      ND1    CE1    NE2     108.000    3.000
 PSH      HE1    CE1    NE2     126.000    3.000
 PSH      CE1    NE2    CD2     108.000    3.000
 PSH      CE1    NE2    P       108.000    3.000
 PSH      CD2    NE2    P       108.000    3.000
 PSH      NE2    CD2    HD2     126.000    3.000
 PSH      NE2    CD2    CG      108.000    3.000
 PSH      HD2    CD2    CG      126.000    3.000
 PSH      NE2    P      O2      109.500    3.000
 PSH      NE2    P      O1      109.500    3.000
 PSH      NE2    P      S       109.500    3.000
 PSH      O2     P      O1      109.500    3.000
 PSH      O2     P      S       109.500    3.000
 PSH      O1     P      S       109.500    3.000
 PSH      P      O1     HO1     120.000    3.000
 PSH      P      S      HS      109.500    3.000
 PSH      CA     C      O       118.500    3.000
 PSH      CA     C      OXT     118.500    3.000
 PSH      O      C      OXT     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
 PSH      var_1    HN2    N      CA     C        175.000   20.000   1
 PSH      var_2    N      CA     CB     CG       -64.995   20.000   3
 PSH      var_3    CA     CB     CG     ND1      -54.970   20.000   2
 PSH      CONST_1  CB     CG     CD2    NE2      180.000    0.000   0
 PSH      CONST_2  CB     CG     ND1    CE1      180.000    0.000   0
 PSH      CONST_3  CG     ND1    CE1    NE2        0.000    0.000   0
 PSH      CONST_4  ND1    CE1    NE2    P        180.000    0.000   0
 PSH      CONST_5  CE1    NE2    CD2    CG         0.000    0.000   0
 PSH      var_4    CE1    NE2    P      S        -89.841   20.000   1
 PSH      var_5    NE2    P      O1     HO1      179.971   20.000   1
 PSH      var_6    NE2    P      S      HS       -59.996   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
 PSH      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
 PSH      plan-1    N         0.020
 PSH      plan-1    CA        0.020
 PSH      plan-1    HN1       0.020
 PSH      plan-1    HN2       0.020
 PSH      plan-2    CG        0.020
 PSH      plan-2    CB        0.020
 PSH      plan-2    CD2       0.020
 PSH      plan-2    ND1       0.020
 PSH      plan-2    CE1       0.020
 PSH      plan-2    NE2       0.020
 PSH      plan-2    HD2       0.020
 PSH      plan-2    HE1       0.020
 PSH      plan-2    P         0.020
 PSH      plan-3    C         0.020
 PSH      plan-3    CA        0.020
 PSH      plan-3    O         0.020
 PSH      plan-3    OXT       0.020
# ------------------------------------------------------
