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
CYQ      CYQ '2-AMINO-3-PHOSPHONOMETHYLSULFANYL-PR' peptide            21  12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CYQ
#
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
 CYQ           N      N    NH2       0.000      0.000    0.000    0.000
 CYQ           HN1    H    H         0.000      0.870   -0.450    0.259
 CYQ           HN2    H    H         0.000     -0.160    0.250   -0.969
 CYQ           CA     C    CH1       0.000     -1.019    0.288    1.019
 CYQ           HA     H    H         0.000     -1.140    1.375    1.118
 CYQ           CB     C    CH2       0.000     -2.349   -0.337    0.598
 CYQ           HB2    H    H         0.000     -3.106   -0.124    1.357
 CYQ           HB3    H    H         0.000     -2.228   -1.418    0.501
 CYQ           SG     S    S2        0.000     -2.871    0.360   -0.991
 CYQ           CD     C    CH2       0.000     -4.429   -0.535   -1.234
 CYQ           HD2    H    H         0.000     -5.107   -0.315   -0.407
 CYQ           HD3    H    H         0.000     -4.230   -1.609   -1.263
 CYQ           P      P    P         0.000     -5.193   -0.013   -2.805
 CYQ           O2P    O    OH1       0.000     -6.575   -0.810   -3.019
 CYQ           HOP2   H    H         0.000     -7.108   -0.649   -3.810
 CYQ           O3P    O    OH1       0.000     -5.485    1.568   -2.760
 CYQ           HOP3   H    H         0.000     -6.072    1.932   -2.083
 CYQ           O1P    O    O         0.000     -4.272   -0.313   -3.924
 CYQ           C      C    C         0.000     -0.585   -0.292    2.340
 CYQ           O      O    OC       -0.500      0.128   -1.319    2.369
 CYQ           OXT    O    OC       -0.500     -0.939    0.254    3.409
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
 CYQ      N      n/a    CA     START
 CYQ      HN1    N      .      .
 CYQ      HN2    N      .      .
 CYQ      CA     N      C      .
 CYQ      HA     CA     .      .
 CYQ      CB     CA     SG     .
 CYQ      HB2    CB     .      .
 CYQ      HB3    CB     .      .
 CYQ      SG     CB     CD     .
 CYQ      CD     SG     P      .
 CYQ      HD2    CD     .      .
 CYQ      HD3    CD     .      .
 CYQ      P      CD     O1P    .
 CYQ      O2P    P      HOP2   .
 CYQ      HOP2   O2P    .      .
 CYQ      O3P    P      HOP3   .
 CYQ      HOP3   O3P    .      .
 CYQ      O1P    P      .      .
 CYQ      C      CA     .      END
 CYQ      O      C      .      .
 CYQ      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
 CYQ      CA     N         single      1.450    0.020
 CYQ      CB     CA        single      1.524    0.020
 CYQ      C      CA        single      1.500    0.020
 CYQ      HA     CA        single      1.099    0.020
 CYQ      SG     CB        single      1.762    0.020
 CYQ      HB2    CB        single      1.092    0.020
 CYQ      HB3    CB        single      1.092    0.020
 CYQ      CD     SG        single      1.762    0.020
 CYQ      P      CD        single      1.812    0.020
 CYQ      HD2    CD        single      1.092    0.020
 CYQ      HD3    CD        single      1.092    0.020
 CYQ      O      C         deloc       1.250    0.020
 CYQ      OXT    C         deloc       1.250    0.020
 CYQ      O1P    P         double      1.480    0.020
 CYQ      O2P    P         single      1.610    0.020
 CYQ      O3P    P         single      1.610    0.020
 CYQ      HOP2   O2P       single      0.967    0.020
 CYQ      HOP3   O3P       single      0.967    0.020
 CYQ      HN1    N         single      1.010    0.020
 CYQ      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
 CYQ      HN1    N      HN2     120.000    3.000
 CYQ      HN1    N      CA      120.000    3.000
 CYQ      HN2    N      CA      120.000    3.000
 CYQ      N      CA     HA      109.470    3.000
 CYQ      N      CA     CB      109.470    3.000
 CYQ      N      CA     C       109.470    3.000
 CYQ      HA     CA     CB      108.340    3.000
 CYQ      HA     CA     C       108.810    3.000
 CYQ      CB     CA     C       109.470    3.000
 CYQ      CA     CB     HB2     109.470    3.000
 CYQ      CA     CB     HB3     109.470    3.000
 CYQ      CA     CB     SG      109.500    3.000
 CYQ      HB2    CB     HB3     107.900    3.000
 CYQ      HB2    CB     SG      109.500    3.000
 CYQ      HB3    CB     SG      109.500    3.000
 CYQ      CB     SG     CD      100.072    3.000
 CYQ      SG     CD     HD2     109.500    3.000
 CYQ      SG     CD     HD3     109.500    3.000
 CYQ      SG     CD     P       109.500    3.000
 CYQ      HD2    CD     HD3     107.900    3.000
 CYQ      HD2    CD     P       109.500    3.000
 CYQ      HD3    CD     P       109.500    3.000
 CYQ      CD     P      O3P     109.500    3.000
 CYQ      CD     P      O2P     109.500    3.000
 CYQ      CD     P      O1P     109.500    3.000
 CYQ      O3P    P      O2P     109.500    3.000
 CYQ      O3P    P      O1P     109.500    3.000
 CYQ      O2P    P      O1P     109.500    3.000
 CYQ      P      O3P    HOP3    120.000    3.000
 CYQ      P      O2P    HOP2    120.000    3.000
 CYQ      CA     C      O       118.500    3.000
 CYQ      CA     C      OXT     118.500    3.000
 CYQ      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
 CYQ      var_1    HN2    N      CA     C        175.000   20.000   1
 CYQ      var_2    N      CA     CB     SG       -59.998   20.000   3
 CYQ      var_3    CA     CB     SG     CD      -179.998   20.000   1
 CYQ      var_4    CB     SG     CD     P        179.979   20.000   1
 CYQ      var_5    SG     CD     P      O1P       60.006   20.000   1
 CYQ      var_6    CD     P      O3P    HOP3     -60.016   20.000   1
 CYQ      var_7    CD     P      O2P    HOP2    -179.975   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
 CYQ      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
 CYQ      plan-1    N         0.020
 CYQ      plan-1    CA        0.020
 CYQ      plan-1    HN1       0.020
 CYQ      plan-1    HN2       0.020
 CYQ      plan-2    C         0.020
 CYQ      plan-2    CA        0.020
 CYQ      plan-2    O         0.020
 CYQ      plan-2    OXT       0.020
# ------------------------------------------------------
