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
IIL      IIL 'ISO-ISOLEUCINE                      ' peptide            21   9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_IIL
#
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
 IIL           N      N    NH2       0.000      0.000    0.000    0.000
 IIL           HN1    H    H         0.000      0.432   -0.725    0.561
 IIL           HN2    H    H         0.000      0.305    0.136   -0.957
 IIL           CA     C    CH1       0.000     -1.058    0.845    0.568
 IIL           HA     H    H         0.000     -0.705    1.885    0.624
 IIL           CB     C    CH1       0.000     -2.299    0.775   -0.321
 IIL           HB     H    H         0.000     -3.090    1.408    0.105
 IIL           CG2    C    CH3       0.000     -2.790   -0.671   -0.399
 IIL           HG23   H    H         0.000     -3.033   -1.015    0.573
 IIL           HG22   H    H         0.000     -3.650   -0.720   -1.015
 IIL           HG21   H    H         0.000     -2.027   -1.282   -0.809
 IIL           CG1    C    CH2       0.000     -1.950    1.271   -1.725
 IIL           HG12   H    H         0.000     -1.163    0.642   -2.146
 IIL           HG13   H    H         0.000     -1.598    2.303   -1.668
 IIL           CD1    C    CH3       0.000     -3.192    1.202   -2.616
 IIL           HD13   H    H         0.000     -3.536    0.201   -2.671
 IIL           HD12   H    H         0.000     -3.957    1.814   -2.209
 IIL           HD11   H    H         0.000     -2.951    1.545   -3.590
 IIL           C      C    C         0.000     -1.402    0.357    1.951
 IIL           O      O    OC       -0.500     -1.280   -0.855    2.236
 IIL           OXT    O    OC       -0.500     -1.810    1.164    2.816
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
 IIL      N      n/a    CA     START
 IIL      HN1    N      .      .
 IIL      HN2    N      .      .
 IIL      CA     N      C      .
 IIL      HA     CA     .      .
 IIL      CB     CA     CG1    .
 IIL      HB     CB     .      .
 IIL      CG2    CB     HG21   .
 IIL      HG23   CG2    .      .
 IIL      HG22   CG2    .      .
 IIL      HG21   CG2    .      .
 IIL      CG1    CB     CD1    .
 IIL      HG12   CG1    .      .
 IIL      HG13   CG1    .      .
 IIL      CD1    CG1    HD11   .
 IIL      HD13   CD1    .      .
 IIL      HD12   CD1    .      .
 IIL      HD11   CD1    .      .
 IIL      C      CA     .      END
 IIL      O      C      .      .
 IIL      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
 IIL      CA     N         single      1.450    0.020
 IIL      C      CA        single      1.500    0.020
 IIL      CB     CA        single      1.524    0.020
 IIL      HA     CA        single      1.099    0.020
 IIL      O      C         deloc       1.250    0.020
 IIL      OXT    C         deloc       1.250    0.020
 IIL      CG2    CB        single      1.524    0.020
 IIL      CG1    CB        single      1.524    0.020
 IIL      HB     CB        single      1.099    0.020
 IIL      HG21   CG2       single      1.059    0.020
 IIL      HG22   CG2       single      1.059    0.020
 IIL      HG23   CG2       single      1.059    0.020
 IIL      CD1    CG1       single      1.513    0.020
 IIL      HG12   CG1       single      1.092    0.020
 IIL      HG13   CG1       single      1.092    0.020
 IIL      HD11   CD1       single      1.059    0.020
 IIL      HD12   CD1       single      1.059    0.020
 IIL      HD13   CD1       single      1.059    0.020
 IIL      HN1    N         single      1.010    0.020
 IIL      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
 IIL      HN1    N      HN2     120.000    3.000
 IIL      HN1    N      CA      120.000    3.000
 IIL      HN2    N      CA      120.000    3.000
 IIL      N      CA     HA      109.470    3.000
 IIL      N      CA     CB      109.470    3.000
 IIL      N      CA     C       109.470    3.000
 IIL      HA     CA     CB      108.340    3.000
 IIL      HA     CA     C       108.810    3.000
 IIL      CB     CA     C       109.470    3.000
 IIL      CA     CB     HB      108.340    3.000
 IIL      CA     CB     CG2     111.000    3.000
 IIL      CA     CB     CG1     111.000    3.000
 IIL      HB     CB     CG2     108.340    3.000
 IIL      HB     CB     CG1     108.340    3.000
 IIL      CG2    CB     CG1     111.000    3.000
 IIL      CB     CG2    HG23    109.470    3.000
 IIL      CB     CG2    HG22    109.470    3.000
 IIL      CB     CG2    HG21    109.470    3.000
 IIL      HG23   CG2    HG22    109.470    3.000
 IIL      HG23   CG2    HG21    109.470    3.000
 IIL      HG22   CG2    HG21    109.470    3.000
 IIL      CB     CG1    HG12    109.470    3.000
 IIL      CB     CG1    HG13    109.470    3.000
 IIL      CB     CG1    CD1     111.000    3.000
 IIL      HG12   CG1    HG13    107.900    3.000
 IIL      HG12   CG1    CD1     109.470    3.000
 IIL      HG13   CG1    CD1     109.470    3.000
 IIL      CG1    CD1    HD13    109.470    3.000
 IIL      CG1    CD1    HD12    109.470    3.000
 IIL      CG1    CD1    HD11    109.470    3.000
 IIL      HD13   CD1    HD12    109.470    3.000
 IIL      HD13   CD1    HD11    109.470    3.000
 IIL      HD12   CD1    HD11    109.470    3.000
 IIL      CA     C      O       118.500    3.000
 IIL      CA     C      OXT     118.500    3.000
 IIL      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
 IIL      var_1    HN2    N      CA     C        175.000   20.000   1
 IIL      var_2    N      CA     CB     CG1      -60.000   20.000   3
 IIL      var_3    CA     CB     CG2    HG21     -59.989   20.000   3
 IIL      var_4    CA     CB     CG1    CD1     -179.948   20.000   3
 IIL      var_5    CB     CG1    CD1    HD11    -179.922   20.000   3
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
 IIL      chir_01  CA     N      C      CB        positiv
 IIL      chir_02  CB     CA     CG2    CG1       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
 IIL      plan-1    N         0.020
 IIL      plan-1    CA        0.020
 IIL      plan-1    HN1       0.020
 IIL      plan-1    HN2       0.020
 IIL      plan-2    C         0.020
 IIL      plan-2    CA        0.020
 IIL      plan-2    O         0.020
 IIL      plan-2    OXT       0.020
# ------------------------------------------------------
