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
IML      IML 'N-METHYL-ISOLEUCINE                 ' M-peptide          24  10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_IML
#
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
 IML           OXT    O    OC       -0.500      0.000    0.000    0.000
 IML           C      C    C         0.000     -0.851    0.861    0.315
 IML           O      O    OC       -0.500     -0.514    1.851    1.002
 IML           CA     C    CH1       0.000     -2.281    0.707   -0.132
 IML           HA     H    H         0.000     -2.735    1.700   -0.258
 IML           N      N    NH1       0.000     -2.319   -0.014   -1.411
 IML           H      H    H         0.000     -2.383   -1.014   -1.536
 IML           CN     C    CH3       0.000     -2.245    0.999   -2.470
 IML           HN3    H    H         0.000     -3.069    1.661   -2.389
 IML           HN2    H    H         0.000     -1.344    1.549   -2.376
 IML           HN1    H    H         0.000     -2.269    0.526   -3.419
 IML           CB     C    CH1       0.000     -3.062   -0.080    0.921
 IML           HB     H    H         0.000     -4.105   -0.193    0.594
 IML           CG2    C    CH3       0.000     -2.431   -1.462    1.098
 IML           HG23   H    H         0.000     -2.972   -2.008    1.827
 IML           HG22   H    H         0.000     -2.458   -1.984    0.176
 IML           HG21   H    H         0.000     -1.425   -1.355    1.412
 IML           CG1    C    CH2       0.000     -3.024    0.672    2.252
 IML           HG12   H    H         0.000     -3.475    1.658    2.125
 IML           HG13   H    H         0.000     -1.987    0.786    2.575
 IML           CD1    C    CH3       0.000     -3.804   -0.115    3.307
 IML           HD13   H    H         0.000     -4.812   -0.226    2.996
 IML           HD12   H    H         0.000     -3.369   -1.074    3.431
 IML           HD11   H    H         0.000     -3.779    0.404    4.231
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
 IML      OXT    n/a    C      START
 IML      C      OXT    CA     .
 IML      O      C      .      .
 IML      CA     C      CB     .
 IML      HA     CA     .      .
 IML      N      CA     CN     .
 IML      H      N      .      .
 IML      CN     N      HN1    .
 IML      HN3    CN     .      .
 IML      HN2    CN     .      .
 IML      HN1    CN     .      .
 IML      CB     CA     CG1    .
 IML      HB     CB     .      .
 IML      CG2    CB     HG21   .
 IML      HG23   CG2    .      .
 IML      HG22   CG2    .      .
 IML      HG21   CG2    .      .
 IML      CG1    CB     CD1    .
 IML      HG12   CG1    .      .
 IML      HG13   CG1    .      .
 IML      CD1    CG1    HD11   .
 IML      HD13   CD1    .      .
 IML      HD12   CD1    .      .
 IML      HD11   CD1    .      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
 IML      N      CA        single      1.450    0.020
 IML      CN     N         single      1.450    0.020
 IML      H      N         single      1.010    0.020
 IML      CA     C         single      1.500    0.020
 IML      CB     CA        single      1.524    0.020
 IML      HA     CA        single      1.099    0.020
 IML      O      C         deloc       1.250    0.020
 IML      C      OXT       deloc       1.250    0.020
 IML      CG2    CB        single      1.524    0.020
 IML      CG1    CB        single      1.524    0.020
 IML      HB     CB        single      1.099    0.020
 IML      HN1    CN        single      1.059    0.020
 IML      HN2    CN        single      1.059    0.020
 IML      HN3    CN        single      1.059    0.020
 IML      HG21   CG2       single      1.059    0.020
 IML      HG22   CG2       single      1.059    0.020
 IML      HG23   CG2       single      1.059    0.020
 IML      CD1    CG1       single      1.513    0.020
 IML      HG12   CG1       single      1.092    0.020
 IML      HG13   CG1       single      1.092    0.020
 IML      HD11   CD1       single      1.059    0.020
 IML      HD12   CD1       single      1.059    0.020
 IML      HD13   CD1       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
 IML      OXT    C      O       123.000    3.000
 IML      OXT    C      CA      118.500    3.000
 IML      O      C      CA      118.500    3.000
 IML      C      CA     HA      108.810    3.000
 IML      C      CA     N       111.600    3.000
 IML      C      CA     CB      109.470    3.000
 IML      HA     CA     N       108.550    3.000
 IML      HA     CA     CB      108.340    3.000
 IML      N      CA     CB      110.000    3.000
 IML      CA     N      H       118.500    3.000
 IML      CA     N      CN      120.000    3.000
 IML      H      N      CN      118.500    3.000
 IML      N      CN     HN3     109.470    3.000
 IML      N      CN     HN2     109.470    3.000
 IML      N      CN     HN1     109.470    3.000
 IML      HN3    CN     HN2     109.470    3.000
 IML      HN3    CN     HN1     109.470    3.000
 IML      HN2    CN     HN1     109.470    3.000
 IML      CA     CB     HB      108.340    3.000
 IML      CA     CB     CG2     111.000    3.000
 IML      CA     CB     CG1     111.000    3.000
 IML      HB     CB     CG2     108.340    3.000
 IML      HB     CB     CG1     108.340    3.000
 IML      CG2    CB     CG1     111.000    3.000
 IML      CB     CG2    HG23    109.470    3.000
 IML      CB     CG2    HG22    109.470    3.000
 IML      CB     CG2    HG21    109.470    3.000
 IML      HG23   CG2    HG22    109.470    3.000
 IML      HG23   CG2    HG21    109.470    3.000
 IML      HG22   CG2    HG21    109.470    3.000
 IML      CB     CG1    HG12    109.470    3.000
 IML      CB     CG1    HG13    109.470    3.000
 IML      CB     CG1    CD1     111.000    3.000
 IML      HG12   CG1    HG13    107.900    3.000
 IML      HG12   CG1    CD1     109.470    3.000
 IML      HG13   CG1    CD1     109.470    3.000
 IML      CG1    CD1    HD13    109.470    3.000
 IML      CG1    CD1    HD12    109.470    3.000
 IML      CG1    CD1    HD11    109.470    3.000
 IML      HD13   CD1    HD12    109.470    3.000
 IML      HD13   CD1    HD11    109.470    3.000
 IML      HD12   CD1    HD11    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
 IML      var_1    OXT    C      CA     CB        89.991   20.000   3
 IML      var_2    C      CA     N      CN       -89.999   20.000   3
 IML      var_3    CA     N      CN     HN1      179.983   20.000   1
 IML      var_4    C      CA     CB     CG1       60.074   20.000   3
 IML      var_5    CA     CB     CG2    HG21      59.995   20.000   3
 IML      var_6    CA     CB     CG1    CD1     -179.977   20.000   3
 IML      var_7    CB     CG1    CD1    HD11     179.950   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
 IML      chir_01  CA     N      C      CB        positiv
 IML      chir_02  CB     CA     CG2    CG1       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
 IML      plan-1    N         0.020
 IML      plan-1    CA        0.020
 IML      plan-1    CN        0.020
 IML      plan-1    H         0.020
 IML      plan-2    C         0.020
 IML      plan-2    CA        0.020
 IML      plan-2    O         0.020
 IML      plan-2    OXT       0.020
# ------------------------------------------------------
