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
ESB      ESB '3-[(3E)-3-(ETHYLIMINO)-4-HYDROXY-6-O' peptide            30  17 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ESB
#
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
 ESB           N      N    NH2       0.000      0.000    0.000    0.000
 ESB           HN1    H    H         0.000      0.903    0.459    0.028
 ESB           HN2    H    H         0.000     -0.716    0.273    0.663
 ESB           CA     C    CH1       0.000     -0.268   -1.051   -0.991
 ESB           HA     H    H         0.000     -0.429   -2.008   -0.476
 ESB           CB     C    CH2       0.000     -1.520   -0.688   -1.794
 ESB           HB     H    H         0.000     -1.668   -1.422   -2.588
 ESB           HBA    H    H         0.000     -1.393    0.303   -2.235
 ESB           CG     C    CR6       0.000     -2.719   -0.684   -0.881
 ESB           CD2    C    CR16      0.000     -3.129    0.465   -0.319
 ESB           HD2    H    H         0.000     -2.601    1.389   -0.519
 ESB           CE2    C    CR6       0.000     -4.304    0.456    0.574
 ESB           N1     N    N         0.000     -4.719    1.558    1.130
 ESB           C1     C    CH2       0.000     -3.942    2.791    0.982
 ESB           H1     H    H         0.000     -3.006    2.570    0.464
 ESB           H1A    H    H         0.000     -3.722    3.202    1.970
 ESB           C2     C    CH3       0.000     -4.748    3.808    0.172
 ESB           H2B    H    H         0.000     -5.657    4.023    0.672
 ESB           H2A    H    H         0.000     -4.188    4.702    0.063
 ESB           H2     H    H         0.000     -4.962    3.411   -0.788
 ESB           CZ     C    CR6       0.000     -5.006   -0.824    0.830
 ESB           OH     O    OH1       0.000     -6.086   -0.856    1.645
 ESB           HOH    H    H         0.000     -6.416   -1.762    1.705
 ESB           CE1    C    CR16      0.000     -4.558   -1.961    0.249
 ESB           HE1    H    H         0.000     -5.068   -2.897    0.440
 ESB           CD1    C    CR6       0.000     -3.430   -1.939   -0.605
 ESB           OX     O    O         0.000     -3.045   -2.975   -1.118
 ESB           C      C    C         0.000      0.909   -1.174   -1.924
 ESB           O      O    OC       -0.500      1.723   -0.231   -2.032
 ESB           OXT    O    OC       -0.500      1.071   -2.220   -2.592
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
 ESB      N      n/a    CA     START
 ESB      HN1    N      .      .
 ESB      HN2    N      .      .
 ESB      CA     N      C      .
 ESB      HA     CA     .      .
 ESB      CB     CA     CG     .
 ESB      HB     CB     .      .
 ESB      HBA    CB     .      .
 ESB      CG     CB     CD2    .
 ESB      CD2    CG     CE2    .
 ESB      HD2    CD2    .      .
 ESB      CE2    CD2    CZ     .
 ESB      N1     CE2    C1     .
 ESB      C1     N1     C2     .
 ESB      H1     C1     .      .
 ESB      H1A    C1     .      .
 ESB      C2     C1     H2     .
 ESB      H2B    C2     .      .
 ESB      H2A    C2     .      .
 ESB      H2     C2     .      .
 ESB      CZ     CE2    CE1    .
 ESB      OH     CZ     HOH    .
 ESB      HOH    OH     .      .
 ESB      CE1    CZ     CD1    .
 ESB      HE1    CE1    .      .
 ESB      CD1    CE1    OX     .
 ESB      OX     CD1    .      .
 ESB      C      CA     .      END
 ESB      O      C      .      .
 ESB      OXT    C      .      .
 ESB      CG     CD1    .    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
 ESB      OX     CD1       double      1.250    0.020
 ESB      C2     C1        single      1.513    0.020
 ESB      C1     N1        single      1.455    0.020
 ESB      N1     CE2       double      1.355    0.020
 ESB      CA     N         single      1.450    0.020
 ESB      C      CA        single      1.500    0.020
 ESB      CB     CA        single      1.524    0.020
 ESB      O      C         deloc       1.250    0.020
 ESB      OXT    C         deloc       1.250    0.020
 ESB      CG     CB        single      1.511    0.020
 ESB      CG     CD1       single      1.487    0.020
 ESB      CD2    CG        double      1.390    0.020
 ESB      CD1    CE1       single      1.390    0.020
 ESB      CE2    CD2       single      1.390    0.020
 ESB      CE1    CZ        double      1.390    0.020
 ESB      CZ     CE2       single      1.487    0.020
 ESB      OH     CZ        single      1.362    0.020
 ESB      H2     C2        single      1.059    0.020
 ESB      H2A    C2        single      1.059    0.020
 ESB      H2B    C2        single      1.059    0.020
 ESB      H1     C1        single      1.092    0.020
 ESB      H1A    C1        single      1.092    0.020
 ESB      HA     CA        single      1.099    0.020
 ESB      HB     CB        single      1.092    0.020
 ESB      HBA    CB        single      1.092    0.020
 ESB      HD2    CD2       single      1.083    0.020
 ESB      HE1    CE1       single      1.083    0.020
 ESB      HOH    OH        single      0.967    0.020
 ESB      HN1    N         single      1.010    0.020
 ESB      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
 ESB      HN1    N      HN2     120.000    3.000
 ESB      HN1    N      CA      120.000    3.000
 ESB      HN2    N      CA      120.000    3.000
 ESB      N      CA     HA      109.470    3.000
 ESB      N      CA     CB      109.470    3.000
 ESB      N      CA     C       109.470    3.000
 ESB      HA     CA     CB      108.340    3.000
 ESB      HA     CA     C       108.810    3.000
 ESB      CB     CA     C       109.470    3.000
 ESB      CA     CB     HB      109.470    3.000
 ESB      CA     CB     HBA     109.470    3.000
 ESB      CA     CB     CG      109.470    3.000
 ESB      HB     CB     HBA     107.900    3.000
 ESB      HB     CB     CG      109.470    3.000
 ESB      HBA    CB     CG      109.470    3.000
 ESB      CB     CG     CD2     120.000    3.000
 ESB      CB     CG     CD1     120.000    3.000
 ESB      CD2    CG     CD1     120.000    3.000
 ESB      CG     CD2    HD2     120.000    3.000
 ESB      CG     CD2    CE2     120.000    3.000
 ESB      HD2    CD2    CE2     120.000    3.000
 ESB      CD2    CE2    N1      120.000    3.000
 ESB      CD2    CE2    CZ      120.000    3.000
 ESB      N1     CE2    CZ      120.000    3.000
 ESB      CE2    N1     C1      120.000    3.000
 ESB      N1     C1     H1      109.470    3.000
 ESB      N1     C1     H1A     109.470    3.000
 ESB      N1     C1     C2      109.500    3.000
 ESB      H1     C1     H1A     107.900    3.000
 ESB      H1     C1     C2      109.470    3.000
 ESB      H1A    C1     C2      109.470    3.000
 ESB      C1     C2     H2B     109.470    3.000
 ESB      C1     C2     H2A     109.470    3.000
 ESB      C1     C2     H2      109.470    3.000
 ESB      H2B    C2     H2A     109.470    3.000
 ESB      H2B    C2     H2      109.470    3.000
 ESB      H2A    C2     H2      109.470    3.000
 ESB      CE2    CZ     OH      120.000    3.000
 ESB      CE2    CZ     CE1     120.000    3.000
 ESB      OH     CZ     CE1     120.000    3.000
 ESB      CZ     OH     HOH     109.470    3.000
 ESB      CZ     CE1    HE1     120.000    3.000
 ESB      CZ     CE1    CD1     120.000    3.000
 ESB      HE1    CE1    CD1     120.000    3.000
 ESB      CE1    CD1    OX      120.000    3.000
 ESB      CE1    CD1    CG      120.000    3.000
 ESB      OX     CD1    CG      120.000    3.000
 ESB      CA     C      O       118.500    3.000
 ESB      CA     C      OXT     118.500    3.000
 ESB      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
 ESB      var_1    HN2    N      CA     C        175.000   20.000   1
 ESB      var_2    N      CA     CB     CG       -64.951   20.000   3
 ESB      var_3    CA     CB     CG     CD2       94.696   20.000   2
 ESB      CONST_1  CB     CG     CD1    CE1      180.000    0.000   0
 ESB      CONST_2  CB     CG     CD2    CE2      180.000    0.000   0
 ESB      CONST_3  CG     CD2    CE2    CZ         0.000    0.000   0
 ESB      CONST_4  CD2    CE2    N1     C1        -6.275    0.000   0
 ESB      var_4    CE2    N1     C1     C2       114.461   20.000   1
 ESB      var_5    N1     C1     C2     H2       -60.039   20.000   3
 ESB      CONST_5  CD2    CE2    CZ     CE1        0.000    0.000   0
 ESB      var_6    CE2    CZ     OH     HOH     -179.675   20.000   1
 ESB      CONST_6  CE2    CZ     CE1    CD1        0.000    0.000   0
 ESB      CONST_7  CZ     CE1    CD1    OX       180.000    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
 ESB      chir_01  CA     N      C      CB        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
 ESB      plan-1    N1        0.020
 ESB      plan-1    C1        0.020
 ESB      plan-1    CE2       0.020
 ESB      plan-1    CD2       0.020
 ESB      plan-1    CZ        0.020
 ESB      plan-1    CE1       0.020
 ESB      plan-1    OH        0.020
 ESB      plan-1    CG        0.020
 ESB      plan-1    CD1       0.020
 ESB      plan-1    CB        0.020
 ESB      plan-1    OX        0.020
 ESB      plan-1    HD2       0.020
 ESB      plan-1    HE1       0.020
 ESB      plan-2    N         0.020
 ESB      plan-2    CA        0.020
 ESB      plan-2    HN1       0.020
 ESB      plan-2    HN2       0.020
 ESB      plan-3    C         0.020
 ESB      plan-3    CA        0.020
 ESB      plan-3    O         0.020
 ESB      plan-3    OXT       0.020
# ------------------------------------------------------
