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
DIL      DIL 'D-ISOLEUCINE                        ' peptide            21   9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DIL
#
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
 DIL           N      N    NH2       0.000      0.000    0.000    0.000
 DIL           HN1    H    H         0.000      0.480   -0.569   -0.688
 DIL           HN2    H    H         0.000      0.506    0.328    0.814
 DIL           CA     C    CH1       0.000     -1.416    0.346   -0.182
 DIL           HA     H    H         0.000     -1.535    1.438   -0.139
 DIL           CB     C    CH1       0.000     -2.245   -0.300    0.929
 DIL           HB     H    H         0.000     -2.126   -1.392    0.887
 DIL           CG2    C    CH3       0.000     -3.720    0.061    0.739
 DIL           HG23   H    H         0.000     -4.053   -0.294   -0.202
 DIL           HG22   H    H         0.000     -4.296   -0.386    1.507
 DIL           HG21   H    H         0.000     -3.836    1.113    0.779
 DIL           CG1    C    CH2       0.000     -1.766    0.213    2.287
 DIL           HG12   H    H         0.000     -1.883    1.298    2.328
 DIL           HG13   H    H         0.000     -0.713   -0.043    2.421
 DIL           CD1    C    CH3       0.000     -2.595   -0.433    3.399
 DIL           HD13   H    H         0.000     -3.618   -0.185    3.271
 DIL           HD12   H    H         0.000     -2.482   -1.487    3.361
 DIL           HD11   H    H         0.000     -2.264   -0.079    4.342
 DIL           C      C    C         0.000     -1.888   -0.159   -1.520
 DIL           O      O    OC       -0.500     -1.374   -1.184   -2.019
 DIL           OXT    O    OC       -0.500     -2.796    0.446   -2.133
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
 DIL      N      n/a    CA     START
 DIL      HN1    N      .      .
 DIL      HN2    N      .      .
 DIL      CA     N      C      .
 DIL      HA     CA     .      .
 DIL      CB     CA     CG1    .
 DIL      HB     CB     .      .
 DIL      CG2    CB     HG21   .
 DIL      HG23   CG2    .      .
 DIL      HG22   CG2    .      .
 DIL      HG21   CG2    .      .
 DIL      CG1    CB     CD1    .
 DIL      HG12   CG1    .      .
 DIL      HG13   CG1    .      .
 DIL      CD1    CG1    HD11   .
 DIL      HD13   CD1    .      .
 DIL      HD12   CD1    .      .
 DIL      HD11   CD1    .      .
 DIL      C      CA     .      END
 DIL      O      C      .      .
 DIL      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
 DIL      CA     N         single      1.450    0.020
 DIL      C      CA        single      1.500    0.020
 DIL      CB     CA        single      1.524    0.020
 DIL      HA     CA        single      1.099    0.020
 DIL      O      C         deloc       1.250    0.020
 DIL      OXT    C         deloc       1.250    0.020
 DIL      CG1    CB        single      1.524    0.020
 DIL      CG2    CB        single      1.524    0.020
 DIL      HB     CB        single      1.099    0.020
 DIL      CD1    CG1       single      1.513    0.020
 DIL      HG12   CG1       single      1.092    0.020
 DIL      HG13   CG1       single      1.092    0.020
 DIL      HG21   CG2       single      1.059    0.020
 DIL      HG22   CG2       single      1.059    0.020
 DIL      HG23   CG2       single      1.059    0.020
 DIL      HD11   CD1       single      1.059    0.020
 DIL      HD12   CD1       single      1.059    0.020
 DIL      HD13   CD1       single      1.059    0.020
 DIL      HN1    N         single      1.010    0.020
 DIL      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
 DIL      HN1    N      HN2     120.000    3.000
 DIL      HN1    N      CA      120.000    3.000
 DIL      HN2    N      CA      120.000    3.000
 DIL      N      CA     HA      109.470    3.000
 DIL      N      CA     CB      109.470    3.000
 DIL      N      CA     C       109.470    3.000
 DIL      HA     CA     CB      108.340    3.000
 DIL      HA     CA     C       108.810    3.000
 DIL      CB     CA     C       109.470    3.000
 DIL      CA     CB     HB      108.340    3.000
 DIL      CA     CB     CG2     111.000    3.000
 DIL      CA     CB     CG1     111.000    3.000
 DIL      HB     CB     CG2     108.340    3.000
 DIL      HB     CB     CG1     108.340    3.000
 DIL      CG2    CB     CG1     111.000    3.000
 DIL      CB     CG2    HG23    109.470    3.000
 DIL      CB     CG2    HG22    109.470    3.000
 DIL      CB     CG2    HG21    109.470    3.000
 DIL      HG23   CG2    HG22    109.470    3.000
 DIL      HG23   CG2    HG21    109.470    3.000
 DIL      HG22   CG2    HG21    109.470    3.000
 DIL      CB     CG1    HG12    109.470    3.000
 DIL      CB     CG1    HG13    109.470    3.000
 DIL      CB     CG1    CD1     111.000    3.000
 DIL      HG12   CG1    HG13    107.900    3.000
 DIL      HG12   CG1    CD1     109.470    3.000
 DIL      HG13   CG1    CD1     109.470    3.000
 DIL      CG1    CD1    HD13    109.470    3.000
 DIL      CG1    CD1    HD12    109.470    3.000
 DIL      CG1    CD1    HD11    109.470    3.000
 DIL      HD13   CD1    HD12    109.470    3.000
 DIL      HD13   CD1    HD11    109.470    3.000
 DIL      HD12   CD1    HD11    109.470    3.000
 DIL      CA     C      O       118.500    3.000
 DIL      CA     C      OXT     118.500    3.000
 DIL      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
 DIL      var_1    HN2    N      CA     C        175.000   20.000   1
 DIL      var_2    N      CA     CB     CG1       60.019   20.000   3
 DIL      var_3    CA     CB     CG2    HG21     -60.030   20.000   3
 DIL      var_4    CA     CB     CG1    CD1      179.999   20.000   3
 DIL      var_5    CB     CG1    CD1    HD11     179.995   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
 DIL      chir_01  CA     N      C      CB        negativ
 DIL      chir_02  CB     CA     CG1    CG2       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
 DIL      plan-1    N         0.020
 DIL      plan-1    CA        0.020
 DIL      plan-1    HN1       0.020
 DIL      plan-1    HN2       0.020
 DIL      plan-2    C         0.020
 DIL      plan-2    CA        0.020
 DIL      plan-2    O         0.020
 DIL      plan-2    OXT       0.020
# ------------------------------------------------------
