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
OCY      OCY 'HYDROXYETHYLCYSTEINE                ' peptide            20  10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_OCY
#
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
 OCY           N      N    NH2       0.000      0.000    0.000    0.000
 OCY           HN1    H    H         0.000      0.722   -0.494    0.511
 OCY           HN2    H    H         0.000      0.115    0.158   -0.994
 OCY           CA     C    CH1       0.000     -1.201    0.483    0.693
 OCY           HA     H    H         0.000     -1.220    1.582    0.669
 OCY           CB     C    CH2       0.000     -2.447   -0.062   -0.004
 OCY           HB2    H    H         0.000     -3.339    0.298    0.513
 OCY           HB3    H    H         0.000     -2.429   -1.154    0.022
 OCY           SG     S    S2        0.000     -2.475    0.503   -1.726
 OCY           CD     C    CH2       0.000     -4.014   -0.273   -2.289
 OCY           HD2    H    H         0.000     -4.847    0.095   -1.686
 OCY           HD3    H    H         0.000     -3.936   -1.356   -2.178
 OCY           CE     C    CH2       0.000     -4.254    0.075   -3.759
 OCY           HE2    H    H         0.000     -3.419   -0.292   -4.359
 OCY           HE3    H    H         0.000     -4.330    1.159   -3.867
 OCY           OZ     O    OH1       0.000     -5.466   -0.536   -4.203
 OCY           HZ     H    H         0.000     -5.616   -0.316   -5.132
 OCY           C      C    C         0.000     -1.178    0.014    2.124
 OCY           O      O    OC       -0.500     -0.615   -1.064    2.420
 OCY           OXT    O    OC       -0.500     -1.722    0.699    3.018
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
 OCY      N      n/a    CA     START
 OCY      HN1    N      .      .
 OCY      HN2    N      .      .
 OCY      CA     N      C      .
 OCY      HA     CA     .      .
 OCY      CB     CA     SG     .
 OCY      HB2    CB     .      .
 OCY      HB3    CB     .      .
 OCY      SG     CB     CD     .
 OCY      CD     SG     CE     .
 OCY      HD2    CD     .      .
 OCY      HD3    CD     .      .
 OCY      CE     CD     OZ     .
 OCY      HE2    CE     .      .
 OCY      HE3    CE     .      .
 OCY      OZ     CE     HZ     .
 OCY      HZ     OZ     .      .
 OCY      C      CA     .      END
 OCY      O      C      .      .
 OCY      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
 OCY      CA     N         single      1.450    0.020
 OCY      CB     CA        single      1.524    0.020
 OCY      C      CA        single      1.500    0.020
 OCY      HA     CA        single      1.099    0.020
 OCY      SG     CB        single      1.762    0.020
 OCY      HB2    CB        single      1.092    0.020
 OCY      HB3    CB        single      1.092    0.020
 OCY      CD     SG        single      1.762    0.020
 OCY      CE     CD        single      1.524    0.020
 OCY      HD2    CD        single      1.092    0.020
 OCY      HD3    CD        single      1.092    0.020
 OCY      OZ     CE        single      1.432    0.020
 OCY      HE2    CE        single      1.092    0.020
 OCY      HE3    CE        single      1.092    0.020
 OCY      HZ     OZ        single      0.967    0.020
 OCY      O      C         deloc       1.250    0.020
 OCY      OXT    C         deloc       1.250    0.020
 OCY      HN1    N         single      1.010    0.020
 OCY      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
 OCY      HN1    N      HN2     120.000    3.000
 OCY      HN1    N      CA      120.000    3.000
 OCY      HN2    N      CA      120.000    3.000
 OCY      N      CA     HA      109.470    3.000
 OCY      N      CA     CB      109.470    3.000
 OCY      N      CA     C       109.470    3.000
 OCY      HA     CA     CB      108.340    3.000
 OCY      HA     CA     C       108.810    3.000
 OCY      CB     CA     C       109.470    3.000
 OCY      CA     CB     HB2     109.470    3.000
 OCY      CA     CB     HB3     109.470    3.000
 OCY      CA     CB     SG      109.500    3.000
 OCY      HB2    CB     HB3     107.900    3.000
 OCY      HB2    CB     SG      109.500    3.000
 OCY      HB3    CB     SG      109.500    3.000
 OCY      CB     SG     CD      100.065    3.000
 OCY      SG     CD     HD2     109.500    3.000
 OCY      SG     CD     HD3     109.500    3.000
 OCY      SG     CD     CE      109.500    3.000
 OCY      HD2    CD     HD3     107.900    3.000
 OCY      HD2    CD     CE      109.470    3.000
 OCY      HD3    CD     CE      109.470    3.000
 OCY      CD     CE     HE2     109.470    3.000
 OCY      CD     CE     HE3     109.470    3.000
 OCY      CD     CE     OZ      109.470    3.000
 OCY      HE2    CE     HE3     107.900    3.000
 OCY      HE2    CE     OZ      109.470    3.000
 OCY      HE3    CE     OZ      109.470    3.000
 OCY      CE     OZ     HZ      109.470    3.000
 OCY      CA     C      O       118.500    3.000
 OCY      CA     C      OXT     118.500    3.000
 OCY      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
 OCY      var_1    HN2    N      CA     C        175.000   20.000   1
 OCY      var_2    N      CA     CB     SG       -59.924   20.000   3
 OCY      var_3    CA     CB     SG     CD       179.969   20.000   1
 OCY      var_4    CB     SG     CD     CE       179.976   20.000   1
 OCY      var_5    SG     CD     CE     OZ       179.987   20.000   3
 OCY      var_6    CD     CE     OZ     HZ      -179.983   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
 OCY      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
 OCY      plan-1    N         0.020
 OCY      plan-1    CA        0.020
 OCY      plan-1    HN1       0.020
 OCY      plan-1    HN2       0.020
 OCY      plan-2    C         0.020
 OCY      plan-2    CA        0.020
 OCY      plan-2    O         0.020
 OCY      plan-2    OXT       0.020
# ------------------------------------------------------
