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
NLE      NLE 'NORLEUCINE                          ' peptide            21   9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NLE
#
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
 NLE           N      N    NH2       0.000      0.000    0.000    0.000
 NLE           HN1    H    H         0.000      0.876   -0.188   -0.474
 NLE           HN2    H    H         0.000     -0.191    0.936    0.339
 NLE           CA     C    CH1       0.000     -0.983   -1.074    0.194
 NLE           HA     H    H         0.000     -1.096   -1.277    1.268
 NLE           CB     C    CH2       0.000     -2.331   -0.644   -0.388
 NLE           HB2    H    H         0.000     -3.036   -1.475   -0.325
 NLE           HB3    H    H         0.000     -2.200   -0.358   -1.434
 NLE           CG     C    CH2       0.000     -2.872    0.548    0.405
 NLE           HG2    H    H         0.000     -2.164    1.378    0.341
 NLE           HG3    H    H         0.000     -3.000    0.260    1.450
 NLE           CD     C    CH2       0.000     -4.220    0.979   -0.178
 NLE           HD2    H    H         0.000     -4.925    0.147   -0.114
 NLE           HD3    H    H         0.000     -4.089    1.264   -1.223
 NLE           CE     C    CH3       0.000     -4.761    2.170    0.614
 NLE           HE3    H    H         0.000     -5.694    2.472    0.212
 NLE           HE2    H    H         0.000     -4.890    1.895    1.630
 NLE           HE1    H    H         0.000     -4.077    2.978    0.555
 NLE           C      C    C         0.000     -0.509   -2.322   -0.506
 NLE           O      O    OC       -0.500      0.347   -2.242   -1.415
 NLE           OXT    O    OC       -0.500     -0.972   -3.437   -0.179
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
 NLE      N      n/a    CA     START
 NLE      HN1    N      .      .
 NLE      HN2    N      .      .
 NLE      CA     N      C      .
 NLE      HA     CA     .      .
 NLE      CB     CA     CG     .
 NLE      HB2    CB     .      .
 NLE      HB3    CB     .      .
 NLE      CG     CB     CD     .
 NLE      HG2    CG     .      .
 NLE      HG3    CG     .      .
 NLE      CD     CG     CE     .
 NLE      HD2    CD     .      .
 NLE      HD3    CD     .      .
 NLE      CE     CD     HE1    .
 NLE      HE3    CE     .      .
 NLE      HE2    CE     .      .
 NLE      HE1    CE     .      .
 NLE      C      CA     .      END
 NLE      O      C      .      .
 NLE      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
 NLE      CA     N         single      1.450    0.020
 NLE      C      CA        single      1.500    0.020
 NLE      CB     CA        single      1.524    0.020
 NLE      HA     CA        single      1.099    0.020
 NLE      O      C         deloc       1.250    0.020
 NLE      OXT    C         deloc       1.250    0.020
 NLE      CG     CB        single      1.524    0.020
 NLE      HB2    CB        single      1.092    0.020
 NLE      HB3    CB        single      1.092    0.020
 NLE      CD     CG        single      1.524    0.020
 NLE      HG2    CG        single      1.092    0.020
 NLE      HG3    CG        single      1.092    0.020
 NLE      CE     CD        single      1.513    0.020
 NLE      HD2    CD        single      1.092    0.020
 NLE      HD3    CD        single      1.092    0.020
 NLE      HE1    CE        single      1.059    0.020
 NLE      HE2    CE        single      1.059    0.020
 NLE      HE3    CE        single      1.059    0.020
 NLE      HN1    N         single      1.010    0.020
 NLE      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
 NLE      HN1    N      HN2     120.000    3.000
 NLE      HN1    N      CA      120.000    3.000
 NLE      HN2    N      CA      120.000    3.000
 NLE      N      CA     HA      109.470    3.000
 NLE      N      CA     CB      109.470    3.000
 NLE      N      CA     C       109.470    3.000
 NLE      HA     CA     CB      108.340    3.000
 NLE      HA     CA     C       108.810    3.000
 NLE      CB     CA     C       109.470    3.000
 NLE      CA     CB     HB2     109.470    3.000
 NLE      CA     CB     HB3     109.470    3.000
 NLE      CA     CB     CG      111.000    3.000
 NLE      HB2    CB     HB3     107.900    3.000
 NLE      HB2    CB     CG      109.470    3.000
 NLE      HB3    CB     CG      109.470    3.000
 NLE      CB     CG     HG2     109.470    3.000
 NLE      CB     CG     HG3     109.470    3.000
 NLE      CB     CG     CD      111.000    3.000
 NLE      HG2    CG     HG3     107.900    3.000
 NLE      HG2    CG     CD      109.470    3.000
 NLE      HG3    CG     CD      109.470    3.000
 NLE      CG     CD     HD2     109.470    3.000
 NLE      CG     CD     HD3     109.470    3.000
 NLE      CG     CD     CE      111.000    3.000
 NLE      HD2    CD     HD3     107.900    3.000
 NLE      HD2    CD     CE      109.470    3.000
 NLE      HD3    CD     CE      109.470    3.000
 NLE      CD     CE     HE3     109.470    3.000
 NLE      CD     CE     HE2     109.470    3.000
 NLE      CD     CE     HE1     109.470    3.000
 NLE      HE3    CE     HE2     109.470    3.000
 NLE      HE3    CE     HE1     109.470    3.000
 NLE      HE2    CE     HE1     109.470    3.000
 NLE      CA     C      O       118.500    3.000
 NLE      CA     C      OXT     118.500    3.000
 NLE      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
 NLE      var_1    HN2    N      CA     C        175.000   20.000   1
 NLE      var_2    N      CA     CB     CG       -65.013   20.000   3
 NLE      var_3    CA     CB     CG     CD       179.999   20.000   3
 NLE      var_4    CB     CG     CD     CE      -179.975   20.000   3
 NLE      var_5    CG     CD     CE     HE1       59.906   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
 NLE      chir_01  CA     N      C      CB        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
 NLE      plan-1    N         0.020
 NLE      plan-1    CA        0.020
 NLE      plan-1    HN1       0.020
 NLE      plan-1    HN2       0.020
 NLE      plan-2    C         0.020
 NLE      plan-2    CA        0.020
 NLE      plan-2    O         0.020
 NLE      plan-2    OXT       0.020
# ------------------------------------------------------
