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
SEB      SEB 'O-BENZYLSULFONYL-SERINE             ' peptide            29  17 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SEB
#
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
 SEB           N      N    NH2       0.000      0.000    0.000    0.000
 SEB           HN1    H    H         0.000      0.751   -0.480    0.482
 SEB           HN2    H    H         0.000      0.063    0.141   -1.002
 SEB           CA     C    CH1       0.000     -1.169    0.487    0.746
 SEB           HA     H    H         0.000     -1.199    1.585    0.704
 SEB           CB     C    CH2       0.000     -2.444   -0.081    0.124
 SEB           HB3    H    H         0.000     -3.312    0.281    0.680
 SEB           HB2    H    H         0.000     -2.415   -1.172    0.169
 SEB           OG     O    O2        0.000     -2.540    0.338   -1.238
 SEB           SD     S    ST        0.000     -3.823   -0.259   -1.795
 SEB           OD2    O    OS        0.000     -3.550   -0.351   -3.187
 SEB           OD1    O    OS        0.000     -4.011   -1.411   -0.985
 SEB           CE     C    CH2       0.000     -5.061    1.017   -1.440
 SEB           HE3    H    H         0.000     -4.779    1.946   -1.940
 SEB           HE2    H    H         0.000     -5.109    1.186   -0.362
 SEB           CZ     C    CR6       0.000     -6.408    0.563   -1.940
 SEB           CH2    C    CR16      0.000     -7.248   -0.155   -1.110
 SEB           HH2    H    H         0.000     -6.938   -0.391   -0.100
 SEB           CH1    C    CR16      0.000     -6.806    0.870   -3.227
 SEB           HH1    H    H         0.000     -6.152    1.440   -3.875
 SEB           CI1    C    CR16      0.000     -8.040    0.450   -3.688
 SEB           HI1    H    H         0.000     -8.349    0.685   -4.699
 SEB           CJ     C    CR16      0.000     -8.879   -0.268   -2.859
 SEB           HJ     H    H         0.000     -9.847   -0.595   -3.219
 SEB           CI2    C    CR16      0.000     -8.483   -0.571   -1.569
 SEB           HI2    H    H         0.000     -9.141   -1.134   -0.919
 SEB           C      C    C         0.000     -1.068    0.043    2.182
 SEB           O      O    OC       -0.500     -0.480   -1.023    2.468
 SEB           OXT    O    OC       -0.500     -1.572    0.742    3.089
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
 SEB      N      n/a    CA     START
 SEB      HN1    N      .      .
 SEB      HN2    N      .      .
 SEB      CA     N      C      .
 SEB      HA     CA     .      .
 SEB      CB     CA     OG     .
 SEB      HB3    CB     .      .
 SEB      HB2    CB     .      .
 SEB      OG     CB     SD     .
 SEB      SD     OG     CE     .
 SEB      OD2    SD     .      .
 SEB      OD1    SD     .      .
 SEB      CE     SD     CZ     .
 SEB      HE3    CE     .      .
 SEB      HE2    CE     .      .
 SEB      CZ     CE     CH1    .
 SEB      CH2    CZ     HH2    .
 SEB      HH2    CH2    .      .
 SEB      CH1    CZ     CI1    .
 SEB      HH1    CH1    .      .
 SEB      CI1    CH1    CJ     .
 SEB      HI1    CI1    .      .
 SEB      CJ     CI1    CI2    .
 SEB      HJ     CJ     .      .
 SEB      CI2    CJ     HI2    .
 SEB      HI2    CI2    .      .
 SEB      C      CA     .      END
 SEB      O      C      .      .
 SEB      OXT    C      .      .
 SEB      CI2    CH2    .    ADD
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
 SEB      C      CA        single      1.500    0.020
 SEB      O      C         deloc       1.250    0.020
 SEB      OXT    C         deloc       1.250    0.020
 SEB      CA     N         single      1.450    0.020
 SEB      CI2    CH2       double      1.390    0.020
 SEB      CI2    CJ        single      1.390    0.020
 SEB      HI2    CI2       single      1.083    0.020
 SEB      CH2    CZ        single      1.390    0.020
 SEB      HH2    CH2       single      1.083    0.020
 SEB      CJ     CI1       double      1.390    0.020
 SEB      HJ     CJ        single      1.083    0.020
 SEB      CI1    CH1       single      1.390    0.020
 SEB      HI1    CI1       single      1.083    0.020
 SEB      CH1    CZ        double      1.390    0.020
 SEB      HH1    CH1       single      1.083    0.020
 SEB      CZ     CE        single      1.511    0.020
 SEB      CE     SD        single      1.662    0.020
 SEB      HE3    CE        single      1.092    0.020
 SEB      HE2    CE        single      1.092    0.020
 SEB      OD2    SD        double      1.436    0.020
 SEB      OD1    SD        double      1.436    0.020
 SEB      SD     OG        single      1.535    0.020
 SEB      OG     CB        single      1.426    0.020
 SEB      CB     CA        single      1.524    0.020
 SEB      HB3    CB        single      1.092    0.020
 SEB      HB2    CB        single      1.092    0.020
 SEB      HA     CA        single      1.099    0.020
 SEB      HN1    N         single      1.010    0.020
 SEB      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
 SEB      HN1    N      HN2     120.000    3.000
 SEB      HN1    N      CA      120.000    3.000
 SEB      HN2    N      CA      120.000    3.000
 SEB      N      CA     HA      109.470    3.000
 SEB      N      CA     CB      109.470    3.000
 SEB      N      CA     C       109.470    3.000
 SEB      HA     CA     CB      108.340    3.000
 SEB      HA     CA     C       108.810    3.000
 SEB      CB     CA     C       109.470    3.000
 SEB      CA     CB     HB3     109.470    3.000
 SEB      CA     CB     HB2     109.470    3.000
 SEB      CA     CB     OG      109.470    3.000
 SEB      HB3    CB     HB2     107.900    3.000
 SEB      HB3    CB     OG      109.470    3.000
 SEB      HB2    CB     OG      109.470    3.000
 SEB      CB     OG     SD      120.000    3.000
 SEB      OG     SD     OD2     109.500    3.000
 SEB      OG     SD     OD1     109.500    3.000
 SEB      OG     SD     CE      109.500    3.000
 SEB      OD2    SD     OD1     109.500    3.000
 SEB      OD2    SD     CE      109.500    3.000
 SEB      OD1    SD     CE      109.500    3.000
 SEB      SD     CE     HE3     109.500    3.000
 SEB      SD     CE     HE2     109.500    3.000
 SEB      SD     CE     CZ      109.500    3.000
 SEB      HE3    CE     HE2     107.900    3.000
 SEB      HE3    CE     CZ      109.470    3.000
 SEB      HE2    CE     CZ      109.470    3.000
 SEB      CE     CZ     CH2     120.000    3.000
 SEB      CE     CZ     CH1     120.000    3.000
 SEB      CH2    CZ     CH1     120.000    3.000
 SEB      CZ     CH2    HH2     120.000    3.000
 SEB      CZ     CH2    CI2     120.000    3.000
 SEB      HH2    CH2    CI2     120.000    3.000
 SEB      CZ     CH1    HH1     120.000    3.000
 SEB      CZ     CH1    CI1     120.000    3.000
 SEB      HH1    CH1    CI1     120.000    3.000
 SEB      CH1    CI1    HI1     120.000    3.000
 SEB      CH1    CI1    CJ      120.000    3.000
 SEB      HI1    CI1    CJ      120.000    3.000
 SEB      CI1    CJ     HJ      120.000    3.000
 SEB      CI1    CJ     CI2     120.000    3.000
 SEB      HJ     CJ     CI2     120.000    3.000
 SEB      CJ     CI2    HI2     120.000    3.000
 SEB      CJ     CI2    CH2     120.000    3.000
 SEB      HI2    CI2    CH2     120.000    3.000
 SEB      CA     C      O       118.500    3.000
 SEB      CA     C      OXT     118.500    3.000
 SEB      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
 SEB      var_1    HN2    N      CA     C        175.000   20.000   1
 SEB      var_2    N      CA     CB     OG       -59.907   20.000   3
 SEB      var_3    CA     CB     OG     SD       179.954   20.000   1
 SEB      var_4    CB     OG     SD     CE        89.965   20.000   1
 SEB      var_5    OG     SD     CE     CZ      -179.984   20.000   1
 SEB      var_6    SD     CE     CZ     CH1      -90.318   20.000   2
 SEB      CONST_1  CE     CZ     CH2    CI2      180.000    0.000   0
 SEB      CONST_2  CE     CZ     CH1    CI1      180.000    0.000   0
 SEB      CONST_3  CZ     CH1    CI1    CJ         0.000    0.000   0
 SEB      CONST_4  CH1    CI1    CJ     CI2        0.000    0.000   0
 SEB      CONST_5  CI1    CJ     CI2    CH2        0.000    0.000   0
 SEB      CONST_6  CJ     CI2    CH2    CZ         0.000    0.000   0
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
 SEB      chir_01  SD     CE     OD2    OD1       positiv
 SEB      chir_02  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
 SEB      plan-1    C         0.020
 SEB      plan-1    CA        0.020
 SEB      plan-1    O         0.020
 SEB      plan-1    OXT       0.020
 SEB      plan-2    N         0.020
 SEB      plan-2    CA        0.020
 SEB      plan-2    HN1       0.020
 SEB      plan-2    HN2       0.020
 SEB      plan-3    CI2       0.020
 SEB      plan-3    CH2       0.020
 SEB      plan-3    CJ        0.020
 SEB      plan-3    HI2       0.020
 SEB      plan-3    CI1       0.020
 SEB      plan-3    CH1       0.020
 SEB      plan-3    CZ        0.020
 SEB      plan-3    HH2       0.020
 SEB      plan-3    HJ        0.020
 SEB      plan-3    HI1       0.020
 SEB      plan-3    HH1       0.020
 SEB      plan-3    CE        0.020
# ------------------------------------------------------
