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
ORD      ORD 'D-ORNITHINE                         ' peptide            20   9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ORD
#
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
 ORD           N      N    NH2       0.000      0.000    0.000    0.000
 ORD           HN1    H    H         0.000      0.273    0.944    0.246
 ORD           HN2    H    H         0.000      0.698   -0.642   -0.357
 ORD           CA     C    CH1       0.000     -1.394   -0.435    0.160
 ORD           HA     H    H         0.000     -1.427   -1.338    0.785
 ORD           CB     C    CH2       0.000     -1.992   -0.743   -1.215
 ORD           HB2    H    H         0.000     -1.879    0.128   -1.864
 ORD           HB3    H    H         0.000     -3.053   -0.979   -1.105
 ORD           CG     C    CH2       0.000     -1.263   -1.939   -1.831
 ORD           HG2    H    H         0.000     -1.375   -2.808   -1.180
 ORD           HG3    H    H         0.000     -0.202   -1.701   -1.940
 ORD           CD     C    CH2       0.000     -1.861   -2.248   -3.205
 ORD           HD2    H    H         0.000     -1.748   -1.377   -3.854
 ORD           HD3    H    H         0.000     -2.921   -2.483   -3.095
 ORD           NE     N    NH2       0.000     -1.161   -3.396   -3.797
 ORD           HNE2   H    H         0.000     -0.360   -3.804   -3.330
 ORD           HNE1   H    H         0.000     -1.476   -3.789   -4.677
 ORD           C      C    C         0.000     -2.190    0.662    0.818
 ORD           O      O    OC       -0.500     -1.767    1.840    0.799
 ORD           OXT    O    OC       -0.500     -3.273    0.395    1.384
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
 ORD      N      n/a    CA     START
 ORD      HN1    N      .      .
 ORD      HN2    N      .      .
 ORD      CA     N      C      .
 ORD      HA     CA     .      .
 ORD      CB     CA     CG     .
 ORD      HB2    CB     .      .
 ORD      HB3    CB     .      .
 ORD      CG     CB     CD     .
 ORD      HG2    CG     .      .
 ORD      HG3    CG     .      .
 ORD      CD     CG     NE     .
 ORD      HD2    CD     .      .
 ORD      HD3    CD     .      .
 ORD      NE     CD     HNE1   .
 ORD      HNE2   NE     .      .
 ORD      HNE1   NE     .      .
 ORD      C      CA     .      END
 ORD      O      C      .      .
 ORD      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
 ORD      CA     N         single      1.450    0.020
 ORD      CB     CA        single      1.524    0.020
 ORD      C      CA        single      1.500    0.020
 ORD      CG     CB        single      1.524    0.020
 ORD      CD     CG        single      1.524    0.020
 ORD      NE     CD        single      1.450    0.020
 ORD      O      C         deloc       1.250    0.020
 ORD      OXT    C         deloc       1.250    0.020
 ORD      HA     CA        single      1.099    0.020
 ORD      HB2    CB        single      1.092    0.020
 ORD      HB3    CB        single      1.092    0.020
 ORD      HG2    CG        single      1.092    0.020
 ORD      HG3    CG        single      1.092    0.020
 ORD      HD2    CD        single      1.092    0.020
 ORD      HD3    CD        single      1.092    0.020
 ORD      HN1    N         single      1.010    0.020
 ORD      HN2    N         single      1.010    0.020
 ORD      HNE1   NE        single      1.010    0.020
 ORD      HNE2   NE        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
 ORD      HN1    N      HN2     120.000    3.000
 ORD      HN1    N      CA      120.000    3.000
 ORD      HN2    N      CA      120.000    3.000
 ORD      N      CA     HA      109.470    3.000
 ORD      N      CA     CB      109.470    3.000
 ORD      N      CA     C       109.470    3.000
 ORD      HA     CA     CB      108.340    3.000
 ORD      HA     CA     C       108.810    3.000
 ORD      CB     CA     C       109.470    3.000
 ORD      CA     CB     HB2     109.470    3.000
 ORD      CA     CB     HB3     109.470    3.000
 ORD      CA     CB     CG      111.000    3.000
 ORD      HB2    CB     HB3     107.900    3.000
 ORD      HB2    CB     CG      109.470    3.000
 ORD      HB3    CB     CG      109.470    3.000
 ORD      CB     CG     HG2     109.470    3.000
 ORD      CB     CG     HG3     109.470    3.000
 ORD      CB     CG     CD      111.000    3.000
 ORD      HG2    CG     HG3     107.900    3.000
 ORD      HG2    CG     CD      109.470    3.000
 ORD      HG3    CG     CD      109.470    3.000
 ORD      CG     CD     HD2     109.470    3.000
 ORD      CG     CD     HD3     109.470    3.000
 ORD      CG     CD     NE      109.470    3.000
 ORD      HD2    CD     HD3     107.900    3.000
 ORD      HD2    CD     NE      109.470    3.000
 ORD      HD3    CD     NE      109.470    3.000
 ORD      CD     NE     HNE2    120.000    3.000
 ORD      CD     NE     HNE1    120.000    3.000
 ORD      HNE2   NE     HNE1    120.000    3.000
 ORD      CA     C      O       118.500    3.000
 ORD      CA     C      OXT     118.500    3.000
 ORD      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
 ORD      var_1    HN2    N      CA     C        175.000   20.000   1
 ORD      var_2    N      CA     CB     CG        65.011   20.000   3
 ORD      var_3    CA     CB     CG     CD       179.975   20.000   3
 ORD      var_4    CB     CG     CD     NE      -179.960   20.000   3
 ORD      var_5    CG     CD     NE     HNE1     175.000   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
 ORD      chir_01  CA     N      CB     C         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
 ORD      plan-1    N         0.020
 ORD      plan-1    CA        0.020
 ORD      plan-1    HN1       0.020
 ORD      plan-1    HN2       0.020
 ORD      plan-2    NE        0.020
 ORD      plan-2    CD        0.020
 ORD      plan-2    HNE1      0.020
 ORD      plan-2    HNE2      0.020
 ORD      plan-3    C         0.020
 ORD      plan-3    CA        0.020
 ORD      plan-3    O         0.020
 ORD      plan-3    OXT       0.020
# ------------------------------------------------------
