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
AOR      AOR 'N~2~-ACETYL-L-ORNITHINE             ' non-polymer        25  12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AOR
#
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
 AOR           O1     O    O         0.000      0.000    0.000    0.000
 AOR           C1     C    C         0.000     -0.679    0.573   -0.825
 AOR           C2     C    CH3       0.000     -0.092    1.704   -1.630
 AOR           H23    H    H         0.000     -0.856    2.393   -1.884
 AOR           H22    H    H         0.000      0.651    2.198   -1.058
 AOR           H21    H    H         0.000      0.344    1.320   -2.516
 AOR           N1     N    NH1       0.000     -1.959    0.199   -1.022
 AOR           HN1    H    H         0.000     -2.524    0.677   -1.709
 AOR           CA     C    CH1       0.000     -2.529   -0.900   -0.239
 AOR           HA     H    H         0.000     -2.110   -0.883    0.776
 AOR           C      C    C         0.000     -2.195   -2.212   -0.899
 AOR           OXT    O    OC       -0.500     -2.589   -3.286   -0.392
 AOR           O      O    OC       -0.500     -1.525   -2.229   -1.955
 AOR           CB     C    CH2       0.000     -4.049   -0.738   -0.166
 AOR           HB1    H    H         0.000     -4.483   -1.604    0.339
 AOR           HB2    H    H         0.000     -4.456   -0.667   -1.177
 AOR           CG     C    CH2       0.000     -4.389    0.534    0.614
 AOR           HG1    H    H         0.000     -3.954    1.398    0.108
 AOR           HG2    H    H         0.000     -3.981    0.461    1.624
 AOR           CD     C    CH2       0.000     -5.909    0.695    0.687
 AOR           HD1    H    H         0.000     -6.343   -0.170    1.193
 AOR           HD2    H    H         0.000     -6.316    0.767   -0.324
 AOR           NE     N    NH2       0.000     -6.236    1.916    1.436
 AOR           HNE2   H    H         0.000     -6.706    1.857    2.332
 AOR           HNE1   H    H         0.000     -5.994    2.827    1.062
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
 AOR      O1     n/a    C1     START
 AOR      C1     O1     N1     .
 AOR      C2     C1     H21    .
 AOR      H23    C2     .      .
 AOR      H22    C2     .      .
 AOR      H21    C2     .      .
 AOR      N1     C1     CA     .
 AOR      HN1    N1     .      .
 AOR      CA     N1     CB     .
 AOR      HA     CA     .      .
 AOR      C      CA     O      .
 AOR      OXT    C      .      .
 AOR      O      C      .      .
 AOR      CB     CA     CG     .
 AOR      HB1    CB     .      .
 AOR      HB2    CB     .      .
 AOR      CG     CB     CD     .
 AOR      HG1    CG     .      .
 AOR      HG2    CG     .      .
 AOR      CD     CG     NE     .
 AOR      HD1    CD     .      .
 AOR      HD2    CD     .      .
 AOR      NE     CD     HNE1   .
 AOR      HNE2   NE     .      .
 AOR      HNE1   NE     .      END
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
 AOR      C      CA        single      1.500    0.020
 AOR      CB     CA        single      1.524    0.020
 AOR      CA     N1        single      1.450    0.020
 AOR      HA     CA        single      1.099    0.020
 AOR      O      C         deloc       1.250    0.020
 AOR      OXT    C         deloc       1.250    0.020
 AOR      CG     CB        single      1.524    0.020
 AOR      HB1    CB        single      1.092    0.020
 AOR      HB2    CB        single      1.092    0.020
 AOR      CD     CG        single      1.524    0.020
 AOR      HG1    CG        single      1.092    0.020
 AOR      HG2    CG        single      1.092    0.020
 AOR      NE     CD        single      1.450    0.020
 AOR      HD1    CD        single      1.092    0.020
 AOR      HD2    CD        single      1.092    0.020
 AOR      HNE1   NE        single      1.010    0.020
 AOR      HNE2   NE        single      1.010    0.020
 AOR      N1     C1        single      1.330    0.020
 AOR      HN1    N1        single      1.010    0.020
 AOR      C1     O1        double      1.220    0.020
 AOR      C2     C1        single      1.500    0.020
 AOR      H21    C2        single      1.059    0.020
 AOR      H22    C2        single      1.059    0.020
 AOR      H23    C2        single      1.059    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
 AOR      O1     C1     C2      123.000    3.000
 AOR      O1     C1     N1      123.000    3.000
 AOR      C2     C1     N1      116.500    3.000
 AOR      C1     C2     H23     109.470    3.000
 AOR      C1     C2     H22     109.470    3.000
 AOR      C1     C2     H21     109.470    3.000
 AOR      H23    C2     H22     109.470    3.000
 AOR      H23    C2     H21     109.470    3.000
 AOR      H22    C2     H21     109.470    3.000
 AOR      C1     N1     HN1     120.000    3.000
 AOR      C1     N1     CA      121.500    3.000
 AOR      HN1    N1     CA      118.500    3.000
 AOR      N1     CA     HA      108.550    3.000
 AOR      N1     CA     C       111.600    3.000
 AOR      N1     CA     CB      110.000    3.000
 AOR      HA     CA     C       108.810    3.000
 AOR      HA     CA     CB      108.340    3.000
 AOR      C      CA     CB      109.470    3.000
 AOR      CA     C      OXT     118.500    3.000
 AOR      CA     C      O       118.500    3.000
 AOR      OXT    C      O       123.000    3.000
 AOR      CA     CB     HB1     109.470    3.000
 AOR      CA     CB     HB2     109.470    3.000
 AOR      CA     CB     CG      111.000    3.000
 AOR      HB1    CB     HB2     107.900    3.000
 AOR      HB1    CB     CG      109.470    3.000
 AOR      HB2    CB     CG      109.470    3.000
 AOR      CB     CG     HG1     109.470    3.000
 AOR      CB     CG     HG2     109.470    3.000
 AOR      CB     CG     CD      111.000    3.000
 AOR      HG1    CG     HG2     107.900    3.000
 AOR      HG1    CG     CD      109.470    3.000
 AOR      HG2    CG     CD      109.470    3.000
 AOR      CG     CD     HD1     109.470    3.000
 AOR      CG     CD     HD2     109.470    3.000
 AOR      CG     CD     NE      109.470    3.000
 AOR      HD1    CD     HD2     107.900    3.000
 AOR      HD1    CD     NE      109.470    3.000
 AOR      HD2    CD     NE      109.470    3.000
 AOR      CD     NE     HNE2    120.000    3.000
 AOR      CD     NE     HNE1    120.000    3.000
 AOR      HNE2   NE     HNE1    120.000    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
 AOR      var_1    O1     C1     C2     H21       89.995   20.000   1
 AOR      CONST_1  O1     C1     N1     CA         0.000    0.000   0
 AOR      var_2    C1     N1     CA     CB       155.060   20.000   3
 AOR      var_3    N1     CA     C      O         -0.029   20.000   3
 AOR      var_4    N1     CA     CB     CG       -65.004   20.000   3
 AOR      var_5    CA     CB     CG     CD       180.000   20.000   3
 AOR      var_6    CB     CG     CD     NE       179.998   20.000   3
 AOR      var_7    CG     CD     NE     HNE1      66.181   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
 AOR      chir_01  CA     C      CB     N1        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
 AOR      plan-1    C         0.020
 AOR      plan-1    CA        0.020
 AOR      plan-1    O         0.020
 AOR      plan-1    OXT       0.020
 AOR      plan-2    NE        0.020
 AOR      plan-2    CD        0.020
 AOR      plan-2    HNE1      0.020
 AOR      plan-2    HNE2      0.020
 AOR      plan-3    N1        0.020
 AOR      plan-3    CA        0.020
 AOR      plan-3    C1        0.020
 AOR      plan-3    HN1       0.020
 AOR      plan-4    C1        0.020
 AOR      plan-4    N1        0.020
 AOR      plan-4    O1        0.020
 AOR      plan-4    C2        0.020
 AOR      plan-4    HN1       0.020
# ------------------------------------------------------
