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
ORN      ORN 'ORNITHINE                           ' peptide            22   9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ORN
#
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
 ORN           N      N    NT3       1.000      0.000    0.000    0.000
 ORN           HN1    H    H         0.000      0.885   -0.230    0.478
 ORN           HN2    H    H         0.000      0.167    0.098   -1.013
 ORN           HN3    H    H         0.000     -0.379    0.882    0.377
 ORN           CA     C    CH1       0.000     -0.969   -1.080    0.228
 ORN           HA     H    H         0.000     -1.083   -1.248    1.308
 ORN           CB     C    CH2       0.000     -2.320   -0.688   -0.373
 ORN           HB2    H    H         0.000     -3.015   -1.526   -0.284
 ORN           HB3    H    H         0.000     -2.190   -0.436   -1.427
 ORN           CG     C    CH2       0.000     -2.880    0.523    0.378
 ORN           HG2    H    H         0.000     -2.184    1.359    0.288
 ORN           HG3    H    H         0.000     -3.009    0.270    1.432
 ORN           CD     C    CH2       0.000     -4.231    0.915   -0.224
 ORN           HD2    H    H         0.000     -4.925    0.077   -0.134
 ORN           HD3    H    H         0.000     -4.100    1.167   -1.278
 ORN           NE     N    NT3       1.000     -4.768    2.077    0.497
 ORN           HNE3   H    H         0.000     -4.968    1.810    1.473
 ORN           HNE2   H    H         0.000     -4.071    2.838    0.481
 ORN           HNE1   H    H         0.000     -5.636    2.391    0.037
 ORN           C      C    C         0.000     -0.476   -2.345   -0.428
 ORN           O      O    OC       -0.500      0.382   -2.285   -1.336
 ORN           OXT    O    OC       -0.500     -0.925   -3.455   -0.063
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
 ORN      N      n/a    CA     START
 ORN      HN1    N      .      .
 ORN      HN2    N      .      .
 ORN      HN3    N      .      .
 ORN      CA     N      C      .
 ORN      HA     CA     .      .
 ORN      CB     CA     CG     .
 ORN      HB2    CB     .      .
 ORN      HB3    CB     .      .
 ORN      CG     CB     CD     .
 ORN      HG2    CG     .      .
 ORN      HG3    CG     .      .
 ORN      CD     CG     NE     .
 ORN      HD2    CD     .      .
 ORN      HD3    CD     .      .
 ORN      NE     CD     HNE1   .
 ORN      HNE3   NE     .      .
 ORN      HNE2   NE     .      .
 ORN      HNE1   NE     .      .
 ORN      C      CA     .      END
 ORN      O      C      .      .
 ORN      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
 ORN      CA     N         single      1.488    0.020
 ORN      CB     CA        single      1.524    0.020
 ORN      C      CA        single      1.500    0.020
 ORN      HA     CA        single      1.099    0.020
 ORN      CG     CB        single      1.524    0.020
 ORN      HB2    CB        single      1.092    0.020
 ORN      HB3    CB        single      1.092    0.020
 ORN      CD     CG        single      1.524    0.020
 ORN      HG2    CG        single      1.092    0.020
 ORN      HG3    CG        single      1.092    0.020
 ORN      NE     CD        single      1.488    0.020
 ORN      HD2    CD        single      1.092    0.020
 ORN      HD3    CD        single      1.092    0.020
 ORN      O      C         deloc       1.250    0.020
 ORN      OXT    C         deloc       1.250    0.020
 ORN      HN1    N         single      1.033    0.020
 ORN      HN2    N         single      1.033    0.020
 ORN      HN3    N         single      1.033    0.020
 ORN      HNE1   NE        single      1.033    0.020
 ORN      HNE2   NE        single      1.033    0.020
 ORN      HNE3   NE        single      1.033    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
 ORN      HN1    N      HN2     109.470    3.000
 ORN      HN1    N      HN3     109.470    3.000
 ORN      HN2    N      HN3     109.470    3.000
 ORN      HN1    N      CA      109.470    3.000
 ORN      HN2    N      CA      109.470    3.000
 ORN      HN3    N      CA      109.470    3.000
 ORN      N      CA     HA      108.550    3.000
 ORN      N      CA     CB      110.000    3.000
 ORN      N      CA     C       111.600    3.000
 ORN      HA     CA     CB      108.340    3.000
 ORN      HA     CA     C       108.810    3.000
 ORN      CB     CA     C       109.470    3.000
 ORN      CA     CB     HB2     109.470    3.000
 ORN      CA     CB     HB3     109.470    3.000
 ORN      CA     CB     CG      111.000    3.000
 ORN      HB2    CB     HB3     107.900    3.000
 ORN      HB2    CB     CG      109.470    3.000
 ORN      HB3    CB     CG      109.470    3.000
 ORN      CB     CG     HG2     109.470    3.000
 ORN      CB     CG     HG3     109.470    3.000
 ORN      CB     CG     CD      111.000    3.000
 ORN      HG2    CG     HG3     107.900    3.000
 ORN      HG2    CG     CD      109.470    3.000
 ORN      HG3    CG     CD      109.470    3.000
 ORN      CG     CD     HD2     109.470    3.000
 ORN      CG     CD     HD3     109.470    3.000
 ORN      CG     CD     NE      110.000    3.000
 ORN      HD2    CD     HD3     107.900    3.000
 ORN      HD2    CD     NE      109.470    3.000
 ORN      HD3    CD     NE      109.470    3.000
 ORN      CD     NE     HNE3    109.470    3.000
 ORN      CD     NE     HNE2    109.470    3.000
 ORN      CD     NE     HNE1    109.470    3.000
 ORN      HNE3   NE     HNE2    109.470    3.000
 ORN      HNE3   NE     HNE1    109.470    3.000
 ORN      HNE2   NE     HNE1    109.470    3.000
 ORN      CA     C      O       118.500    3.000
 ORN      CA     C      OXT     118.500    3.000
 ORN      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
 ORN      var_1    HN3    N      CA     C        175.000   20.000   1
 ORN      var_2    N      CA     CB     CG       -65.024   20.000   3
 ORN      var_3    CA     CB     CG     CD       180.000   20.000   3
 ORN      var_4    CB     CG     CD     NE       179.998   20.000   3
 ORN      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
 ORN      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
 ORN      plan-1    C         0.020
 ORN      plan-1    CA        0.000
 ORN      plan-1    O         0.000
 ORN      plan-1    OXT       0.000
# ------------------------------------------------------
