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
EYS      EYS 'S-SELANYLCYSTEINAL                  ' non-polymer        15   7 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_EYS
#
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
 EYS           O      O    O         0.000      0.000    0.000    0.000
 EYS           C      C    C1        0.000     -0.832    0.677   -0.596
 EYS           HC     H    H         0.000     -1.821    0.289   -0.770
 EYS           CA     C    CH1       0.000     -0.456    2.080   -1.091
 EYS           HA     H    H         0.000      0.578    2.040   -1.463
 EYS           N      N    NT3       1.000     -1.299    2.610   -2.164
 EYS           H      H    H         0.000     -2.268    2.700   -1.822
 EYS           H2     H    H         0.000     -0.944    3.535   -2.449
 EYS           H3     H    H         0.000     -1.272    1.964   -2.967
 EYS           CB     C    CH2       0.000     -0.487    3.028    0.105
 EYS           HB2    H    H         0.000     -0.244    4.030   -0.254
 EYS           HB3    H    H         0.000      0.276    2.700    0.814
 EYS           SG     S    S2        0.000     -2.112    3.053    0.928
 EYS           SE     SE   SE        0.000     -3.797    2.974   -0.448
 EYS           HE     H    H         0.000     -3.735    4.098   -0.898
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
 EYS      O      n/a    C      START
 EYS      C      O      CA     .
 EYS      HC     C      .      .
 EYS      CA     C      CB     .
 EYS      HA     CA     .      .
 EYS      N      CA     H3     .
 EYS      H      N      .      .
 EYS      H2     N      .      .
 EYS      H3     N      .      .
 EYS      CB     CA     SG     .
 EYS      HB2    CB     .      .
 EYS      HB3    CB     .      .
 EYS      SG     CB     SE     .
 EYS      SE     SG     HE     .
 EYS      HE     SE     .      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
 EYS      N      CA        single      1.488    0.020
 EYS      H3     N         single      1.033    0.020
 EYS      H2     N         single      1.033    0.020
 EYS      H      N         single      1.033    0.020
 EYS      CB     CA        single      1.524    0.020
 EYS      CA     C         single      1.510    0.020
 EYS      HA     CA        single      1.099    0.020
 EYS      SG     CB        single      1.762    0.020
 EYS      HB2    CB        single      1.092    0.020
 EYS      HB3    CB        single      1.092    0.020
 EYS      SE     SG        single      1.875    0.020
 EYS      HE     SE        single      1.209    0.020
 EYS      C      O         double      1.220    0.020
 EYS      HC     C         single      1.077    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
 EYS      O      C      HC      123.000    3.000
 EYS      O      C      CA      120.500    3.000
 EYS      HC     C      CA      120.000    3.000
 EYS      C      CA     HA      108.810    3.000
 EYS      C      CA     N       111.600    3.000
 EYS      C      CA     CB      109.470    3.000
 EYS      HA     CA     N       108.550    3.000
 EYS      HA     CA     CB      108.340    3.000
 EYS      N      CA     CB      110.000    3.000
 EYS      CA     N      H       109.470    3.000
 EYS      CA     N      H2      109.470    3.000
 EYS      CA     N      H3      109.470    3.000
 EYS      H      N      H2      109.470    3.000
 EYS      H      N      H3      109.470    3.000
 EYS      H2     N      H3      109.470    3.000
 EYS      CA     CB     HB2     109.470    3.000
 EYS      CA     CB     HB3     109.470    3.000
 EYS      CA     CB     SG      109.500    3.000
 EYS      HB2    CB     HB3     107.900    3.000
 EYS      HB2    CB     SG      109.500    3.000
 EYS      HB3    CB     SG      109.500    3.000
 EYS      CB     SG     SE      113.827    3.000
 EYS      SG     SE     HE       98.000    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
 EYS      var_1    O      C      CA     CB       -77.621   20.000   1
 EYS      var_2    C      CA     N      H3       -57.787   20.000   1
 EYS      var_3    C      CA     CB     SG       -57.693   20.000   3
 EYS      var_4    CA     CB     SG     SE       -39.116   20.000   1
 EYS      var_5    CB     SG     SE     HE       -72.916   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
 EYS      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
 EYS      plan-1    C         0.020
 EYS      plan-1    CA        0.000
 EYS      plan-1    O         0.000
 EYS      plan-1    HC        0.000
# ------------------------------------------------------
