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
OTY      OTY '2-AMINO-3-(4-HYDROXY-6-OXOCYCLOHEXA-' peptide            24  14 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_OTY
#
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
 OTY           N      N    NH2       0.000      0.000    0.000    0.000
 OTY           HN1    H    H         0.000      0.077   -0.753   -0.672
 OTY           HN2    H    H         0.000      0.706    0.725    0.021
 OTY           CA     C    CH1       0.000     -1.124    0.041    0.934
 OTY           HA     H    H         0.000     -0.751   -0.125    1.954
 OTY           CB     C    CH2       0.000     -1.819    1.406    0.867
 OTY           HB2    H    H         0.000     -2.155    1.565   -0.160
 OTY           HB3    H    H         0.000     -1.087    2.171    1.132
 OTY           CG     C    CR6       0.000     -2.990    1.490    1.795
 OTY           CD2    C    CR16      0.000     -4.247    1.210    1.423
 OTY           HD2    H    H         0.000     -4.411    0.908    0.396
 OTY           CE2    C    CH2       0.000     -5.441    1.284    2.323
 OTY           HE23   H    H         0.000     -5.897    0.292    2.344
 OTY           HE22   H    H         0.000     -6.141    1.996    1.880
 OTY           CZ     C    CR6       0.000     -5.110    1.712    3.720
 OTY           OH     O    OH1       0.000     -6.200    1.786    4.564
 OTY           HH     H    H         0.000     -6.481    2.708    4.656
 OTY           CE1    C    CR16      0.000     -3.872    2.001    4.133
 OTY           HE1    H    H         0.000     -3.707    2.303    5.160
 OTY           CD1    C    CR6       0.000     -2.724    1.910    3.201
 OTY           OD1    O    O         0.000     -1.591    2.176    3.592
 OTY           C      C    C         0.000     -2.042   -1.108    0.546
 OTY           O      O    OC       -0.500     -2.207   -1.538   -0.617
 OTY           OXT    O    OC       -0.500     -2.628   -1.595    1.538
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
 OTY      N      n/a    CA     START
 OTY      HN1    N      .      .
 OTY      HN2    N      .      .
 OTY      CA     N      C      .
 OTY      HA     CA     .      .
 OTY      CB     CA     CG     .
 OTY      HB2    CB     .      .
 OTY      HB3    CB     .      .
 OTY      CG     CB     CD2    .
 OTY      CD2    CG     CE2    .
 OTY      HD2    CD2    .      .
 OTY      CE2    CD2    CZ     .
 OTY      HE23   CE2    .      .
 OTY      HE22   CE2    .      .
 OTY      CZ     CE2    CE1    .
 OTY      OH     CZ     HH     .
 OTY      HH     OH     .      .
 OTY      CE1    CZ     CD1    .
 OTY      HE1    CE1    .      .
 OTY      CD1    CE1    OD1    .
 OTY      OD1    CD1    .      .
 OTY      C      CA     .      END
 OTY      O      C      .      .
 OTY      OXT    C      .      .
 OTY      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
 OTY      OD1    CD1       double      1.250    0.020
 OTY      CA     N         single      1.450    0.020
 OTY      C      CA        single      1.500    0.020
 OTY      CB     CA        single      1.524    0.020
 OTY      HA     CA        single      1.099    0.020
 OTY      O      C         deloc       1.250    0.020
 OTY      OXT    C         deloc       1.250    0.020
 OTY      CG     CB        single      1.511    0.020
 OTY      HB2    CB        single      1.092    0.020
 OTY      HB3    CB        single      1.092    0.020
 OTY      CD2    CG        double      1.390    0.020
 OTY      CG     CD1       single      1.487    0.020
 OTY      CD1    CE1       single      1.390    0.020
 OTY      CE2    CD2       single      1.457    0.020
 OTY      HD2    CD2       single      1.083    0.020
 OTY      CE1    CZ        double      1.390    0.020
 OTY      HE1    CE1       single      1.083    0.020
 OTY      CZ     CE2       single      1.511    0.020
 OTY      HE23   CE2       single      1.092    0.020
 OTY      HE22   CE2       single      1.092    0.020
 OTY      OH     CZ        single      1.362    0.020
 OTY      HH     OH        single      0.967    0.020
 OTY      HN1    N         single      1.010    0.020
 OTY      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
 OTY      HN1    N      HN2     120.000    3.000
 OTY      HN1    N      CA      120.000    3.000
 OTY      HN2    N      CA      120.000    3.000
 OTY      N      CA     HA      109.470    3.000
 OTY      N      CA     CB      109.470    3.000
 OTY      N      CA     C       109.470    3.000
 OTY      HA     CA     CB      108.340    3.000
 OTY      HA     CA     C       108.810    3.000
 OTY      CB     CA     C       109.470    3.000
 OTY      CA     CB     HB2     109.470    3.000
 OTY      CA     CB     HB3     109.470    3.000
 OTY      CA     CB     CG      109.470    3.000
 OTY      HB2    CB     HB3     107.900    3.000
 OTY      HB2    CB     CG      109.470    3.000
 OTY      HB3    CB     CG      109.470    3.000
 OTY      CB     CG     CD2     120.000    3.000
 OTY      CB     CG     CD1     120.000    3.000
 OTY      CD2    CG     CD1     120.000    3.000
 OTY      CG     CD2    HD2     120.000    3.000
 OTY      CG     CD2    CE2     120.000    3.000
 OTY      HD2    CD2    CE2     120.000    3.000
 OTY      CD2    CE2    HE23    109.470    3.000
 OTY      CD2    CE2    HE22    109.470    3.000
 OTY      CD2    CE2    CZ      109.500    3.000
 OTY      HE23   CE2    HE22    107.900    3.000
 OTY      HE23   CE2    CZ      109.470    3.000
 OTY      HE22   CE2    CZ      109.470    3.000
 OTY      CE2    CZ     OH      120.000    3.000
 OTY      CE2    CZ     CE1     120.000    3.000
 OTY      OH     CZ     CE1     120.000    3.000
 OTY      CZ     OH     HH      109.470    3.000
 OTY      CZ     CE1    HE1     120.000    3.000
 OTY      CZ     CE1    CD1     120.000    3.000
 OTY      HE1    CE1    CD1     120.000    3.000
 OTY      CE1    CD1    OD1     120.000    3.000
 OTY      CE1    CD1    CG      120.000    3.000
 OTY      OD1    CD1    CG      120.000    3.000
 OTY      CA     C      O       118.500    3.000
 OTY      CA     C      OXT     118.500    3.000
 OTY      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
 OTY      var_1    HN2    N      CA     C        175.000   20.000   1
 OTY      var_2    N      CA     CB     CG       179.287   20.000   3
 OTY      var_3    CA     CB     CG     CD2      -93.196   20.000   2
 OTY      CONST_1  CB     CG     CD1    CE1      180.000    0.000   0
 OTY      CONST_2  CB     CG     CD2    CE2      180.000    0.000   0
 OTY      CONST_3  CG     CD2    CE2    CZ         0.000    0.000   0
 OTY      CONST_4  CD2    CE2    CZ     CE1        0.000    0.000   0
 OTY      var_4    CE2    CZ     OH     HH      -100.602   20.000   1
 OTY      CONST_5  CE2    CZ     CE1    CD1        0.000    0.000   0
 OTY      CONST_6  CZ     CE1    CD1    OD1      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
 OTY      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
 OTY      plan-1    N         0.020
 OTY      plan-1    CA        0.020
 OTY      plan-1    HN1       0.020
 OTY      plan-1    HN2       0.020
 OTY      plan-2    C         0.020
 OTY      plan-2    CA        0.020
 OTY      plan-2    O         0.020
 OTY      plan-2    OXT       0.020
 OTY      plan-3    CG        0.020
 OTY      plan-3    CB        0.020
 OTY      plan-3    CD1       0.020
 OTY      plan-3    CD2       0.020
 OTY      plan-3    CE1       0.020
 OTY      plan-3    CE2       0.020
 OTY      plan-3    CZ        0.020
 OTY      plan-3    OD1       0.020
 OTY      plan-3    HD2       0.020
 OTY      plan-3    HE1       0.020
 OTY      plan-3    OH        0.020
# ------------------------------------------------------
