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
OXX      OXX 'OXALYL-ASPARTYL ANHYDRIDE           ' peptide            19  14 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_OXX
#
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
 OXX           N      N    NH2       0.000      0.000    0.000    0.000
 OXX           HN1    H    H         0.000      0.315    0.049    0.961
 OXX           HN2    H    H         0.000      0.682   -0.070   -0.745
 OXX           CA     C    CH1       0.000     -1.432    0.031   -0.310
 OXX           HA     H    H         0.000     -1.678    0.946   -0.866
 OXX           CB     C    CH2       0.000     -1.796   -1.201   -1.140
 OXX           HB2    H    H         0.000     -1.544   -2.091   -0.560
 OXX           HB3    H    H         0.000     -1.203   -1.185   -2.057
 OXX           CG     C    C         0.000     -3.266   -1.225   -1.490
 OXX           OD2    O    O        -0.500     -4.050   -2.117   -1.096
 OXX           OD1    O    O2       -0.500     -3.685   -0.220   -2.267
 OXX           C2     C    C         0.000     -4.849   -0.032   -2.687
 OXX           O3     O    O        -0.500     -5.869   -0.728   -2.485
 OXX           C1     C    C         0.000     -4.988    1.187   -3.540
 OXX           O1     O    OC       -0.500     -6.129    1.429   -3.993
 OXX           O2     O    OC       -0.500     -3.936    1.843   -3.708
 OXX           C      C    C         0.000     -2.169    0.012    1.018
 OXX           O      O    OC       -0.500     -1.784   -0.576    2.053
 OXX           OXT    O    OC       -0.500     -3.223    0.685    0.978
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
 OXX      N      n/a    CA     START
 OXX      HN1    N      .      .
 OXX      HN2    N      .      .
 OXX      CA     N      C      .
 OXX      HA     CA     .      .
 OXX      CB     CA     CG     .
 OXX      HB2    CB     .      .
 OXX      HB3    CB     .      .
 OXX      CG     CB     OD1    .
 OXX      OD2    CG     .      .
 OXX      OD1    CG     C2     .
 OXX      C2     OD1    C1     .
 OXX      O3     C2     .      .
 OXX      C1     C2     O2     .
 OXX      O1     C1     .      .
 OXX      O2     C1     .      .
 OXX      C      CA     .      END
 OXX      O      C      .      .
 OXX      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
 OXX      CA     N         single      1.450    0.020
 OXX      CB     CA        single      1.524    0.020
 OXX      C      CA        single      1.500    0.020
 OXX      HA     CA        single      1.099    0.020
 OXX      CG     CB        single      1.510    0.020
 OXX      HB2    CB        single      1.092    0.020
 OXX      HB3    CB        single      1.092    0.020
 OXX      OD2    CG        deloc       1.220    0.020
 OXX      OD1    CG        deloc       1.454    0.020
 OXX      C2     OD1       deloc       1.454    0.020
 OXX      O3     C2        deloc       1.220    0.020
 OXX      C1     C2        single      1.460    0.020
 OXX      O1     C1        deloc       1.250    0.020
 OXX      O2     C1        deloc       1.250    0.020
 OXX      O      C         deloc       1.250    0.020
 OXX      OXT    C         deloc       1.250    0.020
 OXX      HN1    N         single      1.010    0.020
 OXX      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
 OXX      HN1    N      HN2     120.000    3.000
 OXX      HN1    N      CA      120.000    3.000
 OXX      HN2    N      CA      120.000    3.000
 OXX      N      CA     HA      109.470    3.000
 OXX      N      CA     CB      109.470    3.000
 OXX      N      CA     C       109.470    3.000
 OXX      HA     CA     CB      108.340    3.000
 OXX      HA     CA     C       108.810    3.000
 OXX      CB     CA     C       109.470    3.000
 OXX      CA     CB     HB2     109.470    3.000
 OXX      CA     CB     HB3     109.470    3.000
 OXX      CA     CB     CG      109.470    3.000
 OXX      HB2    CB     HB3     107.900    3.000
 OXX      HB2    CB     CG      109.470    3.000
 OXX      HB3    CB     CG      109.470    3.000
 OXX      CB     CG     OD2     120.500    3.000
 OXX      CB     CG     OD1     120.000    3.000
 OXX      OD2    CG     OD1     119.000    3.000
 OXX      CG     OD1    C2      111.800    3.000
 OXX      OD1    C2     O3      119.000    3.000
 OXX      OD1    C2     C1      120.000    3.000
 OXX      O3     C2     C1      120.500    3.000
 OXX      C2     C1     O1      120.000    3.000
 OXX      C2     C1     O2      120.000    3.000
 OXX      O1     C1     O2      123.000    3.000
 OXX      CA     C      O       118.500    3.000
 OXX      CA     C      OXT     118.500    3.000
 OXX      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
 OXX      var_1    HN2    N      CA     C        175.000   20.000   1
 OXX      var_2    N      CA     CB     CG       179.914   20.000   3
 OXX      var_3    CA     CB     CG     OD1       63.564   20.000   3
 OXX      var_4    CB     CG     OD1    C2       179.747   20.000   1
 OXX      var_5    CG     OD1    C2     C1      -179.859   20.000   1
 OXX      var_6    OD1    C2     C1     O2        -0.204   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
 OXX      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
 OXX      plan-1    N         0.020
 OXX      plan-1    CA        0.020
 OXX      plan-1    HN1       0.020
 OXX      plan-1    HN2       0.020
 OXX      plan-2    CG        0.020
 OXX      plan-2    CB        0.020
 OXX      plan-2    OD2       0.020
 OXX      plan-2    OD1       0.020
 OXX      plan-3    C2        0.020
 OXX      plan-3    OD1       0.020
 OXX      plan-3    O3        0.020
 OXX      plan-3    C1        0.020
 OXX      plan-4    C1        0.020
 OXX      plan-4    C2        0.020
 OXX      plan-4    O1        0.020
 OXX      plan-4    O2        0.020
 OXX      plan-5    C         0.020
 OXX      plan-5    CA        0.020
 OXX      plan-5    O         0.020
 OXX      plan-5    OXT       0.020
# ------------------------------------------------------
