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
4CY      4CY 'nitrilo-L-methionine                ' peptide            17  10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_4CY
#
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
 4CY           N      N    NH2       0.000      0.000    0.000    0.000
 4CY           HN1    H    H         0.000      0.916    0.165    0.401
 4CY           HN2    H    H         0.000     -0.359   -0.946   -0.046
 4CY           CA     C    CH1       0.000     -0.800    1.123   -0.509
 4CY           H8     H    H         0.000     -0.929    1.018   -1.595
 4CY           CB     C    CH2       0.000     -2.170    1.121    0.170
 4CY           HB     H    H         0.000     -2.730    2.006   -0.140
 4CY           HBA    H    H         0.000     -2.039    1.136    1.254
 4CY           CG     C    CH2       0.000     -2.938   -0.139   -0.235
 4CY           HG     H    H         0.000     -2.376   -1.023    0.075
 4CY           HGA    H    H         0.000     -3.068   -0.153   -1.319
 4CY           SD     S    S2        0.000     -4.561   -0.140    0.569
 4CY           CCS    C    CSP       0.000     -5.227   -1.697   -0.072
 4CY           NSC    N    NS        0.000     -5.644   -2.674   -0.473
 4CY           C      C    C         0.000     -0.093    2.419   -0.209
 4CY           O      O    OC       -0.500      0.781    2.463    0.685
 4CY           OXT    O    OC       -0.500     -0.382    3.453   -0.853
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
 4CY      N      n/a    CA     START
 4CY      HN1    N      .      .
 4CY      HN2    N      .      .
 4CY      CA     N      C      .
 4CY      H8     CA     .      .
 4CY      CB     CA     CG     .
 4CY      HB     CB     .      .
 4CY      HBA    CB     .      .
 4CY      CG     CB     SD     .
 4CY      HG     CG     .      .
 4CY      HGA    CG     .      .
 4CY      SD     CG     CCS    .
 4CY      CCS    SD     NSC    .
 4CY      NSC    CCS    .      .
 4CY      C      CA     .      END
 4CY      O      C      .      .
 4CY      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
 4CY      C      CA        single      1.500    0.020
 4CY      O      C         deloc       1.250    0.020
 4CY      CA     N         single      1.450    0.020
 4CY      CB     CA        single      1.524    0.020
 4CY      CG     CB        single      1.524    0.020
 4CY      HB     CB        single      1.092    0.020
 4CY      HBA    CB        single      1.092    0.020
 4CY      NSC    CCS       triple      1.158    0.020
 4CY      CCS    SD        single      1.590    0.020
 4CY      SD     CG        single      1.762    0.020
 4CY      HG     CG        single      1.092    0.020
 4CY      HGA    CG        single      1.092    0.020
 4CY      OXT    C         deloc       1.250    0.020
 4CY      H8     CA        single      1.099    0.020
 4CY      HN1    N         single      1.010    0.020
 4CY      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
 4CY      HN1    N      HN2     120.000    3.000
 4CY      HN1    N      CA      120.000    3.000
 4CY      HN2    N      CA      120.000    3.000
 4CY      N      CA     H8      109.470    3.000
 4CY      N      CA     CB      109.470    3.000
 4CY      N      CA     C       109.470    3.000
 4CY      H8     CA     CB      108.340    3.000
 4CY      H8     CA     C       108.810    3.000
 4CY      CB     CA     C       109.470    3.000
 4CY      CA     CB     HB      109.470    3.000
 4CY      CA     CB     HBA     109.470    3.000
 4CY      CA     CB     CG      111.000    3.000
 4CY      HB     CB     HBA     107.900    3.000
 4CY      HB     CB     CG      109.470    3.000
 4CY      HBA    CB     CG      109.470    3.000
 4CY      CB     CG     HG      109.470    3.000
 4CY      CB     CG     HGA     109.470    3.000
 4CY      CB     CG     SD      109.500    3.000
 4CY      HG     CG     HGA     107.900    3.000
 4CY      HG     CG     SD      109.500    3.000
 4CY      HGA    CG     SD      109.500    3.000
 4CY      CG     SD     CCS      99.985    3.000
 4CY      SD     CCS    NSC     180.000    3.000
 4CY      CA     C      O       118.500    3.000
 4CY      CA     C      OXT     118.500    3.000
 4CY      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
 4CY      var_1    HN2    N      CA     C        175.000   20.000   1
 4CY      var_2    N      CA     CB     CG       -65.038   20.000   3
 4CY      var_3    CA     CB     CG     SD      -179.989   20.000   3
 4CY      var_4    CB     CG     SD     CCS     -179.999   20.000   1
 4CY      var_5    CG     SD     CCS    NSC       52.282   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
 4CY      chir_01  CA     C      N      CB        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
 4CY      plan-1    C         0.020
 4CY      plan-1    O         0.020
 4CY      plan-1    CA        0.020
 4CY      plan-1    OXT       0.020
 4CY      plan-2    N         0.020
 4CY      plan-2    CA        0.020
 4CY      plan-2    HN1       0.020
 4CY      plan-2    HN2       0.020
# ------------------------------------------------------
