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
EFC      EFC 'S,S-(2-FLUOROETHYL)THIOCYSTEINE     ' peptide            20  11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_EFC
#
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
 EFC           N      N    NH2       0.000      0.000    0.000    0.000
 EFC           HN1    H    H         0.000      0.620    0.272   -0.753
 EFC           HN2    H    H         0.000      0.387   -0.200    0.915
 EFC           CA     C    CH1       0.000     -1.447   -0.104   -0.232
 EFC           HA     H    H         0.000     -1.762   -1.150   -0.113
 EFC           CB     C    CH2       0.000     -2.189    0.770    0.780
 EFC           HB2    H    H         0.000     -1.859    1.806    0.677
 EFC           HB3    H    H         0.000     -1.973    0.419    1.791
 EFC           SG     S    S2        0.000     -3.972    0.670    0.472
 EFC           SD     S    S2        0.000     -4.360   -1.193    1.234
 EFC           C1     C    CH2       0.000     -4.739   -0.756    2.954
 EFC           H11    H    H         0.000     -3.872   -0.266    3.403
 EFC           H12    H    H         0.000     -4.974   -1.663    3.515
 EFC           C2     C    CH2       0.000     -5.937    0.191    2.988
 EFC           H22    H    H         0.000     -6.802   -0.300    2.537
 EFC           H21    H    H         0.000     -5.701    1.097    2.426
 EFC           F2     F    F         0.000     -6.229    0.527    4.314
 EFC           C      C    C         0.000     -1.765    0.361   -1.629
 EFC           O      O    OC       -0.500     -1.054    1.233   -2.175
 EFC           OXT    O    OC       -0.500     -2.742   -0.123   -2.242
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
 EFC      N      n/a    CA     START
 EFC      HN1    N      .      .
 EFC      HN2    N      .      .
 EFC      CA     N      C      .
 EFC      HA     CA     .      .
 EFC      CB     CA     SG     .
 EFC      HB2    CB     .      .
 EFC      HB3    CB     .      .
 EFC      SG     CB     SD     .
 EFC      SD     SG     C1     .
 EFC      C1     SD     C2     .
 EFC      H11    C1     .      .
 EFC      H12    C1     .      .
 EFC      C2     C1     F2     .
 EFC      H22    C2     .      .
 EFC      H21    C2     .      .
 EFC      F2     C2     .      .
 EFC      C      CA     .      END
 EFC      O      C      .      .
 EFC      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
 EFC      CA     N         single      1.450    0.020
 EFC      CB     CA        single      1.524    0.020
 EFC      C      CA        single      1.500    0.020
 EFC      HA     CA        single      1.099    0.020
 EFC      SG     CB        single      1.762    0.020
 EFC      HB2    CB        single      1.092    0.020
 EFC      HB3    CB        single      1.092    0.020
 EFC      SD     SG        single      2.000    0.020
 EFC      C1     SD        single      1.762    0.020
 EFC      C2     C1        single      1.524    0.020
 EFC      H11    C1        single      1.092    0.020
 EFC      H12    C1        single      1.092    0.020
 EFC      F2     C2        single      1.370    0.020
 EFC      H21    C2        single      1.092    0.020
 EFC      H22    C2        single      1.092    0.020
 EFC      O      C         deloc       1.250    0.020
 EFC      OXT    C         deloc       1.250    0.020
 EFC      HN1    N         single      1.010    0.020
 EFC      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
 EFC      HN1    N      HN2     120.000    3.000
 EFC      HN1    N      CA      120.000    3.000
 EFC      HN2    N      CA      120.000    3.000
 EFC      N      CA     HA      109.470    3.000
 EFC      N      CA     CB      109.470    3.000
 EFC      N      CA     C       109.470    3.000
 EFC      HA     CA     CB      108.340    3.000
 EFC      HA     CA     C       108.810    3.000
 EFC      CB     CA     C       109.470    3.000
 EFC      CA     CB     HB2     109.470    3.000
 EFC      CA     CB     HB3     109.470    3.000
 EFC      CA     CB     SG      109.500    3.000
 EFC      HB2    CB     HB3     107.900    3.000
 EFC      HB2    CB     SG      109.500    3.000
 EFC      HB3    CB     SG      109.500    3.000
 EFC      CB     SG     SD       99.994    3.000
 EFC      SG     SD     C1       99.999    3.000
 EFC      SD     C1     H11     109.500    3.000
 EFC      SD     C1     H12     109.500    3.000
 EFC      SD     C1     C2      109.500    3.000
 EFC      H11    C1     H12     107.900    3.000
 EFC      H11    C1     C2      109.470    3.000
 EFC      H12    C1     C2      109.470    3.000
 EFC      C1     C2     H22     109.470    3.000
 EFC      C1     C2     H21     109.470    3.000
 EFC      C1     C2     F2      109.500    3.000
 EFC      H22    C2     H21     107.900    3.000
 EFC      H22    C2     F2      109.500    3.000
 EFC      H21    C2     F2      109.500    3.000
 EFC      CA     C      O       118.500    3.000
 EFC      CA     C      OXT     118.500    3.000
 EFC      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
 EFC      var_1    HN2    N      CA     C        175.000   20.000   1
 EFC      var_2    N      CA     CB     SG       178.809   20.000   3
 EFC      var_3    CA     CB     SG     SD        75.063   20.000   1
 EFC      var_4    CB     SG     SD     C1        90.037   20.000   1
 EFC      var_5    SG     SD     C1     C2        59.977   20.000   1
 EFC      var_6    SD     C1     C2     F2       179.973   20.000   3
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
 EFC      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
 EFC      plan-1    N         0.020
 EFC      plan-1    CA        0.020
 EFC      plan-1    HN1       0.020
 EFC      plan-1    HN2       0.020
 EFC      plan-2    C         0.020
 EFC      plan-2    CA        0.020
 EFC      plan-2    O         0.020
 EFC      plan-2    OXT       0.020
# ------------------------------------------------------
