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
DNE      DNE 'D-NORLEUCINE                        ' peptide            21   9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DNE
#
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
 DNE           N      N    NH2       0.000      0.000    0.000    0.000
 DNE           HN1    H    H         0.000      0.155   -0.012    0.997
 DNE           HN2    H    H         0.000      0.572   -0.564   -0.610
 DNE           CA     C    CH1       0.000     -1.045    0.827   -0.555
 DNE           HA     H    H         0.000     -1.740    0.200   -1.131
 DNE           CB     C    CH2       0.000     -0.456    1.903   -1.467
 DNE           HB2    H    H         0.000      0.081    1.399   -2.274
 DNE           HB3    H    H         0.000      0.247    2.493   -0.876
 DNE           CG     C    CH2       0.000     -1.526    2.823   -2.061
 DNE           HG2    H    H         0.000     -2.045    3.326   -1.241
 DNE           HG3    H    H         0.000     -2.238    2.213   -2.620
 DNE           CD     C    CH2       0.000     -0.906    3.868   -2.990
 DNE           HD2    H    H         0.000     -0.406    3.347   -3.809
 DNE           HD3    H    H         0.000     -0.171    4.441   -2.422
 DNE           CE     C    CH3       0.000     -1.959    4.808   -3.553
 DNE           HE3    H    H         0.000     -2.448    5.310   -2.758
 DNE           HE2    H    H         0.000     -1.497    5.520   -4.187
 DNE           HE1    H    H         0.000     -2.671    4.253   -4.108
 DNE           C      C    C         0.000     -1.771    1.425    0.633
 DNE           O      O    OC       -0.500     -1.226    1.778    1.703
 DNE           OXT    O    OC       -0.500     -3.006    1.502    0.446
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
 DNE      N      n/a    CA     START
 DNE      HN1    N      .      .
 DNE      HN2    N      .      .
 DNE      CA     N      C      .
 DNE      HA     CA     .      .
 DNE      CB     CA     CG     .
 DNE      HB2    CB     .      .
 DNE      HB3    CB     .      .
 DNE      CG     CB     CD     .
 DNE      HG2    CG     .      .
 DNE      HG3    CG     .      .
 DNE      CD     CG     CE     .
 DNE      HD2    CD     .      .
 DNE      HD3    CD     .      .
 DNE      CE     CD     HE1    .
 DNE      HE3    CE     .      .
 DNE      HE2    CE     .      .
 DNE      HE1    CE     .      .
 DNE      C      CA     .      END
 DNE      O      C      .      .
 DNE      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
 DNE      CA     N         single      1.450    0.020
 DNE      C      CA        single      1.500    0.020
 DNE      CB     CA        single      1.524    0.020
 DNE      HA     CA        single      1.099    0.020
 DNE      O      C         deloc       1.250    0.020
 DNE      OXT    C         deloc       1.250    0.020
 DNE      CG     CB        single      1.524    0.020
 DNE      HB2    CB        single      1.092    0.020
 DNE      HB3    CB        single      1.092    0.020
 DNE      CD     CG        single      1.524    0.020
 DNE      HG2    CG        single      1.092    0.020
 DNE      HG3    CG        single      1.092    0.020
 DNE      CE     CD        single      1.513    0.020
 DNE      HD2    CD        single      1.092    0.020
 DNE      HD3    CD        single      1.092    0.020
 DNE      HE1    CE        single      1.059    0.020
 DNE      HE2    CE        single      1.059    0.020
 DNE      HE3    CE        single      1.059    0.020
 DNE      HN1    N         single      1.010    0.020
 DNE      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
 DNE      HN1    N      HN2     120.000    3.000
 DNE      HN1    N      CA      120.000    3.000
 DNE      HN2    N      CA      120.000    3.000
 DNE      N      CA     HA      109.470    3.000
 DNE      N      CA     CB      109.470    3.000
 DNE      N      CA     C       109.470    3.000
 DNE      HA     CA     CB      108.340    3.000
 DNE      HA     CA     C       108.810    3.000
 DNE      CB     CA     C       109.470    3.000
 DNE      CA     CB     HB2     109.470    3.000
 DNE      CA     CB     HB3     109.470    3.000
 DNE      CA     CB     CG      111.000    3.000
 DNE      HB2    CB     HB3     107.900    3.000
 DNE      HB2    CB     CG      109.470    3.000
 DNE      HB3    CB     CG      109.470    3.000
 DNE      CB     CG     HG2     109.470    3.000
 DNE      CB     CG     HG3     109.470    3.000
 DNE      CB     CG     CD      111.000    3.000
 DNE      HG2    CG     HG3     107.900    3.000
 DNE      HG2    CG     CD      109.470    3.000
 DNE      HG3    CG     CD      109.470    3.000
 DNE      CG     CD     HD2     109.470    3.000
 DNE      CG     CD     HD3     109.470    3.000
 DNE      CG     CD     CE      111.000    3.000
 DNE      HD2    CD     HD3     107.900    3.000
 DNE      HD2    CD     CE      109.470    3.000
 DNE      HD3    CD     CE      109.470    3.000
 DNE      CD     CE     HE3     109.470    3.000
 DNE      CD     CE     HE2     109.470    3.000
 DNE      CD     CE     HE1     109.470    3.000
 DNE      HE3    CE     HE2     109.470    3.000
 DNE      HE3    CE     HE1     109.470    3.000
 DNE      HE2    CE     HE1     109.470    3.000
 DNE      CA     C      O       118.500    3.000
 DNE      CA     C      OXT     118.500    3.000
 DNE      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
 DNE      var_1    HN2    N      CA     C        175.000   20.000   1
 DNE      var_2    N      CA     CB     CG      -178.921   20.000   3
 DNE      var_3    CA     CB     CG     CD      -178.791   20.000   3
 DNE      var_4    CB     CG     CD     CE      -178.476   20.000   3
 DNE      var_5    CG     CD     CE     HE1      -60.300   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
 DNE      chir_01  CA     N      C      CB        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
 DNE      plan-1    N         0.020
 DNE      plan-1    CA        0.020
 DNE      plan-1    HN1       0.020
 DNE      plan-1    HN2       0.020
 DNE      plan-2    C         0.020
 DNE      plan-2    CA        0.020
 DNE      plan-2    O         0.020
 DNE      plan-2    OXT       0.020
# ------------------------------------------------------
