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
ILO      ILO 'N5-IMINOETHYL-L-ORNITHINE           ' non-polymer        26  12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ILO
#
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
 ILO           OA2    O    OC       -0.500      0.000    0.000    0.000
 ILO           C      C    C         0.000     -0.957   -0.642   -0.488
 ILO           OA1    O    OC       -0.500     -0.779   -1.807   -0.907
 ILO           CA     C    CH1       0.000     -2.322   -0.012   -0.570
 ILO           HCA    H    H         0.000     -2.217    1.076   -0.684
 ILO           N      N    NH2       0.000     -3.044   -0.557   -1.727
 ILO           HN2A   H    H         0.000     -2.576   -1.178   -2.376
 ILO           HN1    H    H         0.000     -4.016   -0.315   -1.883
 ILO           CB     C    CH2       0.000     -3.104   -0.317    0.709
 ILO           HCB1   H    H         0.000     -2.566    0.088    1.568
 ILO           HCB2   H    H         0.000     -3.207   -1.398    0.822
 ILO           CG     C    CH2       0.000     -4.490    0.323    0.625
 ILO           HCG1   H    H         0.000     -5.025   -0.082   -0.236
 ILO           HCG2   H    H         0.000     -4.384    1.404    0.511
 ILO           CD     C    CH2       0.000     -5.272    0.017    1.904
 ILO           HCD1   H    H         0.000     -4.734    0.423    2.763
 ILO           HCD2   H    H         0.000     -5.374   -1.064    2.017
 ILO           NE     N    NH1       0.000     -6.599    0.629    1.824
 ILO           HNE    H    H         0.000     -6.864    1.154    1.003
 ILO           CZ     C    C         0.000     -7.483    0.490    2.861
 ILO           NH2    N    N         0.000     -7.144   -0.184    3.912
 ILO           HN2    H    H         0.000     -6.276   -0.590    3.974
 ILO           CH1    C    CH3       0.000     -8.849    1.120    2.780
 ILO           HC13   H    H         0.000     -8.750    2.169    2.670
 ILO           HC12   H    H         0.000     -9.371    0.727    1.946
 ILO           HC11   H    H         0.000     -9.391    0.909    3.666
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
 ILO      OA2    n/a    C      START
 ILO      C      OA2    CA     .
 ILO      OA1    C      .      .
 ILO      CA     C      CB     .
 ILO      HCA    CA     .      .
 ILO      N      CA     HN1    .
 ILO      HN2A   N      .      .
 ILO      HN1    N      .      .
 ILO      CB     CA     CG     .
 ILO      HCB1   CB     .      .
 ILO      HCB2   CB     .      .
 ILO      CG     CB     CD     .
 ILO      HCG1   CG     .      .
 ILO      HCG2   CG     .      .
 ILO      CD     CG     NE     .
 ILO      HCD1   CD     .      .
 ILO      HCD2   CD     .      .
 ILO      NE     CD     CZ     .
 ILO      HNE    NE     .      .
 ILO      CZ     NE     CH1    .
 ILO      NH2    CZ     HN2    .
 ILO      HN2    NH2    .      .
 ILO      CH1    CZ     HC11   .
 ILO      HC13   CH1    .      .
 ILO      HC12   CH1    .      .
 ILO      HC11   CH1    .      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
 ILO      N      CA        single      1.450    0.020
 ILO      HN1    N         single      1.010    0.020
 ILO      HN2A   N         single      1.010    0.020
 ILO      CB     CA        single      1.524    0.020
 ILO      CA     C         single      1.500    0.020
 ILO      HCA    CA        single      1.099    0.020
 ILO      CG     CB        single      1.524    0.020
 ILO      HCB1   CB        single      1.092    0.020
 ILO      HCB2   CB        single      1.092    0.020
 ILO      CD     CG        single      1.524    0.020
 ILO      HCG1   CG        single      1.092    0.020
 ILO      HCG2   CG        single      1.092    0.020
 ILO      NE     CD        single      1.450    0.020
 ILO      HCD1   CD        single      1.092    0.020
 ILO      HCD2   CD        single      1.092    0.020
 ILO      CZ     NE        single      1.330    0.020
 ILO      HNE    NE        single      1.010    0.020
 ILO      CH1    CZ        single      1.500    0.020
 ILO      NH2    CZ        double      1.260    0.020
 ILO      HC11   CH1       single      1.059    0.020
 ILO      HC12   CH1       single      1.059    0.020
 ILO      HC13   CH1       single      1.059    0.020
 ILO      HN2    NH2       single      0.954    0.020
 ILO      OA1    C         deloc       1.250    0.020
 ILO      C      OA2       deloc       1.250    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
 ILO      OA2    C      OA1     123.000    3.000
 ILO      OA2    C      CA      118.500    3.000
 ILO      OA1    C      CA      118.500    3.000
 ILO      C      CA     HCA     108.810    3.000
 ILO      C      CA     N       109.470    3.000
 ILO      C      CA     CB      109.470    3.000
 ILO      HCA    CA     N       109.470    3.000
 ILO      HCA    CA     CB      108.340    3.000
 ILO      N      CA     CB      109.470    3.000
 ILO      CA     N      HN2A    120.000    3.000
 ILO      CA     N      HN1     120.000    3.000
 ILO      HN2A   N      HN1     120.000    3.000
 ILO      CA     CB     HCB1    109.470    3.000
 ILO      CA     CB     HCB2    109.470    3.000
 ILO      CA     CB     CG      111.000    3.000
 ILO      HCB1   CB     HCB2    107.900    3.000
 ILO      HCB1   CB     CG      109.470    3.000
 ILO      HCB2   CB     CG      109.470    3.000
 ILO      CB     CG     HCG1    109.470    3.000
 ILO      CB     CG     HCG2    109.470    3.000
 ILO      CB     CG     CD      111.000    3.000
 ILO      HCG1   CG     HCG2    107.900    3.000
 ILO      HCG1   CG     CD      109.470    3.000
 ILO      HCG2   CG     CD      109.470    3.000
 ILO      CG     CD     HCD1    109.470    3.000
 ILO      CG     CD     HCD2    109.470    3.000
 ILO      CG     CD     NE      112.000    3.000
 ILO      HCD1   CD     HCD2    107.900    3.000
 ILO      HCD1   CD     NE      109.470    3.000
 ILO      HCD2   CD     NE      109.470    3.000
 ILO      CD     NE     HNE     118.500    3.000
 ILO      CD     NE     CZ      121.500    3.000
 ILO      HNE    NE     CZ      120.000    3.000
 ILO      NE     CZ     NH2     120.000    3.000
 ILO      NE     CZ     CH1     116.500    3.000
 ILO      NH2    CZ     CH1     116.500    3.000
 ILO      CZ     NH2    HN2     120.000    3.000
 ILO      CZ     CH1    HC13    109.470    3.000
 ILO      CZ     CH1    HC12    109.470    3.000
 ILO      CZ     CH1    HC11    109.470    3.000
 ILO      HC13   CH1    HC12    109.470    3.000
 ILO      HC13   CH1    HC11    109.470    3.000
 ILO      HC12   CH1    HC11    109.470    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
 ILO      var_1    OA2    C      CA     CB       -89.982   20.000   3
 ILO      var_2    C      CA     N      HN1      173.804   20.000   1
 ILO      var_3    C      CA     CB     CG       179.980   20.000   3
 ILO      var_4    CA     CB     CG     CD       179.982   20.000   3
 ILO      var_5    CB     CG     CD     NE      -179.959   20.000   3
 ILO      var_6    CG     CD     NE     CZ      -179.927   20.000   3
 ILO      CONST_1  CD     NE     CZ     CH1      180.000    0.000   0
 ILO      CONST_2  NE     CZ     NH2    HN2        0.000    0.000   0
 ILO      var_7    NE     CZ     CH1    HC11     179.953   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
 ILO      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
 ILO      plan-1    N         0.020
 ILO      plan-1    CA        0.020
 ILO      plan-1    HN1       0.020
 ILO      plan-1    HN2A      0.020
 ILO      plan-2    NE        0.020
 ILO      plan-2    CD        0.020
 ILO      plan-2    CZ        0.020
 ILO      plan-2    HNE       0.020
 ILO      plan-3    CZ        0.020
 ILO      plan-3    NE        0.020
 ILO      plan-3    CH1       0.020
 ILO      plan-3    NH2       0.020
 ILO      plan-3    HN2       0.020
 ILO      plan-3    HNE       0.020
 ILO      plan-4    C         0.020
 ILO      plan-4    CA        0.020
 ILO      plan-4    OA1       0.020
 ILO      plan-4    OA2       0.020
# ------------------------------------------------------
