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
EXY      EXY '6-[(2R)-oxiran-2-yl]-L-norleucine   ' peptide            26  12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_EXY
#
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
 EXY           N      N    NH2       0.000      0.000    0.000    0.000
 EXY           HN1    H    H         0.000      0.911   -0.012   -0.443
 EXY           HN2    H    H         0.000     -0.399    0.885    0.292
 EXY           CA     C    CH1       0.000     -0.735   -1.253    0.217
 EXY           HA     H    H         0.000     -0.839   -1.435    1.296
 EXY           CB     C    CH2       0.000     -2.123   -1.146   -0.419
 EXY           HB2    H    H         0.000     -2.635   -2.107   -0.337
 EXY           HB3    H    H         0.000     -2.021   -0.879   -1.472
 EXY           CG     C    CH2       0.000     -2.935   -0.071    0.306
 EXY           HG2    H    H         0.000     -2.421    0.889    0.224
 EXY           HG3    H    H         0.000     -3.036   -0.340    1.360
 EXY           CD     C    CH2       0.000     -4.322    0.036   -0.330
 EXY           HD2    H    H         0.000     -4.835   -0.925   -0.248
 EXY           HD3    H    H         0.000     -4.220    0.303   -1.384
 EXY           CE     C    CH2       0.000     -5.134    1.112    0.395
 EXY           HE2    H    H         0.000     -4.620    2.072    0.312
 EXY           HE3    H    H         0.000     -5.235    0.844    1.448
 EXY           CF     C    CH1       0.000     -6.521    1.219   -0.241
 EXY           HF     H    H         0.000     -6.603    0.946   -1.303
 EXY           OF     O    O2        0.000     -7.655    0.945    0.585
 EXY           CH     C    CH2       0.000     -7.453    2.323    0.263
 EXY           HH2    H    H         0.000     -6.885    3.034    0.865
 EXY           HH1    H    H         0.000     -7.898    2.842   -0.589
 EXY           C      C    C         0.000      0.020   -2.395   -0.414
 EXY           O      O    OC       -0.500      0.869   -2.166   -1.304
 EXY           OXT    O    OC       -0.500     -0.204   -3.570   -0.049
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
 EXY      N      n/a    CA     START
 EXY      HN1    N      .      .
 EXY      HN2    N      .      .
 EXY      CA     N      C      .
 EXY      HA     CA     .      .
 EXY      CB     CA     CG     .
 EXY      HB2    CB     .      .
 EXY      HB3    CB     .      .
 EXY      CG     CB     CD     .
 EXY      HG2    CG     .      .
 EXY      HG3    CG     .      .
 EXY      CD     CG     CE     .
 EXY      HD2    CD     .      .
 EXY      HD3    CD     .      .
 EXY      CE     CD     CF     .
 EXY      HE2    CE     .      .
 EXY      HE3    CE     .      .
 EXY      CF     CE     OF     .
 EXY      HF     CF     .      .
 EXY      OF     CF     CH     .
 EXY      CH     OF     HH1    .
 EXY      HH2    CH     .      .
 EXY      HH1    CH     .      .
 EXY      C      CA     .      END
 EXY      O      C      .      .
 EXY      OXT    C      .      .
 EXY      CF     CH     .    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
 EXY      CA     N         single      1.450    0.020
 EXY      C      CA        single      1.500    0.020
 EXY      CB     CA        single      1.524    0.020
 EXY      O      C         deloc       1.250    0.020
 EXY      OXT    C         deloc       1.250    0.020
 EXY      CG     CB        single      1.524    0.020
 EXY      CD     CG        single      1.524    0.020
 EXY      CE     CD        single      1.524    0.020
 EXY      CF     CE        single      1.524    0.020
 EXY      CF     CH        single      1.524    0.020
 EXY      OF     CF        single      1.426    0.020
 EXY      CH     OF        single      1.426    0.020
 EXY      HA     CA        single      1.099    0.020
 EXY      HB2    CB        single      1.092    0.020
 EXY      HB3    CB        single      1.092    0.020
 EXY      HG2    CG        single      1.092    0.020
 EXY      HG3    CG        single      1.092    0.020
 EXY      HD2    CD        single      1.092    0.020
 EXY      HD3    CD        single      1.092    0.020
 EXY      HE2    CE        single      1.092    0.020
 EXY      HE3    CE        single      1.092    0.020
 EXY      HF     CF        single      1.099    0.020
 EXY      HH1    CH        single      1.092    0.020
 EXY      HH2    CH        single      1.092    0.020
 EXY      HN1    N         single      1.010    0.020
 EXY      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
 EXY      HN1    N      HN2     120.000    3.000
 EXY      HN1    N      CA      120.000    3.000
 EXY      HN2    N      CA      120.000    3.000
 EXY      N      CA     HA      109.470    3.000
 EXY      N      CA     CB      109.470    3.000
 EXY      N      CA     C       109.470    3.000
 EXY      HA     CA     CB      108.340    3.000
 EXY      HA     CA     C       108.810    3.000
 EXY      CB     CA     C       109.470    3.000
 EXY      CA     CB     HB2     109.470    3.000
 EXY      CA     CB     HB3     109.470    3.000
 EXY      CA     CB     CG      111.000    3.000
 EXY      HB2    CB     HB3     107.900    3.000
 EXY      HB2    CB     CG      109.470    3.000
 EXY      HB3    CB     CG      109.470    3.000
 EXY      CB     CG     HG2     109.470    3.000
 EXY      CB     CG     HG3     109.470    3.000
 EXY      CB     CG     CD      111.000    3.000
 EXY      HG2    CG     HG3     107.900    3.000
 EXY      HG2    CG     CD      109.470    3.000
 EXY      HG3    CG     CD      109.470    3.000
 EXY      CG     CD     HD2     109.470    3.000
 EXY      CG     CD     HD3     109.470    3.000
 EXY      CG     CD     CE      111.000    3.000
 EXY      HD2    CD     HD3     107.900    3.000
 EXY      HD2    CD     CE      109.470    3.000
 EXY      HD3    CD     CE      109.470    3.000
 EXY      CD     CE     HE2     109.470    3.000
 EXY      CD     CE     HE3     109.470    3.000
 EXY      CD     CE     CF      111.000    3.000
 EXY      HE2    CE     HE3     107.900    3.000
 EXY      HE2    CE     CF      109.470    3.000
 EXY      HE3    CE     CF      109.470    3.000
 EXY      CE     CF     HF      108.340    3.000
 EXY      CE     CF     OF      109.470    3.000
 EXY      CE     CF     CH      109.470    3.000
 EXY      HF     CF     OF      109.470    3.000
 EXY      HF     CF     CH      108.340    3.000
 EXY      OF     CF     CH       57.699    3.000
 EXY      CF     OF     CH       64.601    3.000
 EXY      OF     CH     HH2     109.470    3.000
 EXY      OF     CH     HH1     109.470    3.000
 EXY      OF     CH     CF       57.699    3.000
 EXY      HH2    CH     HH1     107.900    3.000
 EXY      HH2    CH     CF      109.470    3.000
 EXY      HH1    CH     CF      109.470    3.000
 EXY      CA     C      O       118.500    3.000
 EXY      CA     C      OXT     118.500    3.000
 EXY      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
 EXY      var_1    HN2    N      CA     C        175.000   20.000   1
 EXY      var_2    N      CA     CB     CG       -65.040   20.000   3
 EXY      var_3    CA     CB     CG     CD       179.998   20.000   3
 EXY      var_4    CB     CG     CD     CE      -179.969   20.000   3
 EXY      var_5    CG     CD     CE     CF       180.000   20.000   3
 EXY      var_6    CD     CE     CF     OF       118.991   20.000   3
 EXY      var_7    CE     CF     CH     OF      -106.832   20.000   3
 EXY      var_8    CE     CF     OF     CH       106.836   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
 EXY      chir_01  CA     N      C      CB        positiv
 EXY      chir_02  CF     CE     CH     OF        positiv
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
 EXY      plan-1    N         0.020
 EXY      plan-1    CA        0.020
 EXY      plan-1    HN1       0.020
 EXY      plan-1    HN2       0.020
 EXY      plan-2    C         0.020
 EXY      plan-2    CA        0.020
 EXY      plan-2    O         0.020
 EXY      plan-2    OXT       0.020
# ------------------------------------------------------
