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
CSP      CSP 'S-PHOSPHOCYSTEINE                   ' peptide            18  11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CSP
#
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
 CSP           N      N    NH2       0.000      0.000    0.000    0.000
 CSP           HN1    H    H         0.000      0.698   -0.545    0.493
 CSP           HN2    H    H         0.000      0.104    0.156   -0.996
 CSP           CA     C    CH1       0.000     -1.151    0.558    0.722
 CSP           HA     H    H         0.000     -1.099    1.656    0.703
 CSP           CB     C    CH2       0.000     -2.446    0.098    0.049
 CSP           HB2    H    H         0.000     -3.302    0.511    0.586
 CSP           HB3    H    H         0.000     -2.498   -0.993    0.068
 CSP           SG     S    S2        0.000     -2.473    0.675   -1.669
 CSP           P      P    P         0.000     -4.342   -0.108   -2.292
 CSP           O2P    O    OH1       0.000     -4.603    0.282   -3.831
 CSP           HO2P   H    H         0.000     -5.416   -0.002   -4.270
 CSP           O3P    O    OH1       0.000     -4.329   -1.710   -2.140
 CSP           HO3P   H    H         0.000     -3.681   -2.237   -2.627
 CSP           O1P    O    O         0.000     -5.420    0.458   -1.450
 CSP           C      C    C         0.000     -1.129    0.080    2.150
 CSP           O      O    OC       -0.500     -0.632   -1.034    2.428
 CSP           OXT    O    OC       -0.500     -1.608    0.794    3.058
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
 CSP      N      n/a    CA     START
 CSP      HN1    N      .      .
 CSP      HN2    N      .      .
 CSP      CA     N      C      .
 CSP      HA     CA     .      .
 CSP      CB     CA     SG     .
 CSP      HB2    CB     .      .
 CSP      HB3    CB     .      .
 CSP      SG     CB     P      .
 CSP      P      SG     O1P    .
 CSP      O2P    P      HO2P   .
 CSP      HO2P   O2P    .      .
 CSP      O3P    P      HO3P   .
 CSP      HO3P   O3P    .      .
 CSP      O1P    P      .      .
 CSP      C      CA     .      END
 CSP      O      C      .      .
 CSP      OXT    C      .      .
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
 CSP      CA     N         single      1.450    0.020
 CSP      CB     CA        single      1.524    0.020
 CSP      C      CA        single      1.500    0.020
 CSP      HA     CA        single      1.099    0.020
 CSP      SG     CB        single      1.762    0.020
 CSP      HB2    CB        single      1.092    0.020
 CSP      HB3    CB        single      1.092    0.020
 CSP      P      SG        single      2.050    0.020
 CSP      O      C         deloc       1.250    0.020
 CSP      OXT    C         deloc       1.250    0.020
 CSP      O1P    P         double      1.480    0.020
 CSP      O2P    P         single      1.610    0.020
 CSP      O3P    P         single      1.610    0.020
 CSP      HO2P   O2P       single      0.967    0.020
 CSP      HO3P   O3P       single      0.967    0.020
 CSP      HN1    N         single      1.010    0.020
 CSP      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
 CSP      HN1    N      HN2     120.000    3.000
 CSP      HN1    N      CA      120.000    3.000
 CSP      HN2    N      CA      120.000    3.000
 CSP      N      CA     HA      109.470    3.000
 CSP      N      CA     CB      109.470    3.000
 CSP      N      CA     C       109.470    3.000
 CSP      HA     CA     CB      108.340    3.000
 CSP      HA     CA     C       108.810    3.000
 CSP      CB     CA     C       109.470    3.000
 CSP      CA     CB     HB2     109.470    3.000
 CSP      CA     CB     HB3     109.470    3.000
 CSP      CA     CB     SG      109.500    3.000
 CSP      HB2    CB     HB3     107.900    3.000
 CSP      HB2    CB     SG      109.500    3.000
 CSP      HB3    CB     SG      109.500    3.000
 CSP      CB     SG     P       100.016    3.000
 CSP      SG     P      O3P     109.500    3.000
 CSP      SG     P      O2P     109.500    3.000
 CSP      SG     P      O1P     109.500    3.000
 CSP      O3P    P      O2P     109.500    3.000
 CSP      O3P    P      O1P     109.500    3.000
 CSP      O2P    P      O1P     109.500    3.000
 CSP      P      O3P    HO3P    120.000    3.000
 CSP      P      O2P    HO2P    120.000    3.000
 CSP      CA     C      O       118.500    3.000
 CSP      CA     C      OXT     118.500    3.000
 CSP      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
 CSP      var_1    HN2    N      CA     C        175.000   20.000   1
 CSP      var_2    N      CA     CB     SG       -60.028   20.000   3
 CSP      var_3    CA     CB     SG     P       -179.961   20.000   1
 CSP      var_4    CB     SG     P      O1P       59.971   20.000   1
 CSP      var_5    SG     P      O3P    HO3P     -60.035   20.000   1
 CSP      var_6    SG     P      O2P    HO2P     179.962   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
 CSP      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
 CSP      plan-1    N         0.020
 CSP      plan-1    CA        0.020
 CSP      plan-1    HN1       0.020
 CSP      plan-1    HN2       0.020
 CSP      plan-2    C         0.020
 CSP      plan-2    CA        0.020
 CSP      plan-2    O         0.020
 CSP      plan-2    OXT       0.020
# ------------------------------------------------------
