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
NLO      NLO 'O-METHYL-L-NORLEUCINE               ' non-polymer        25  10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NLO
#
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
 NLO           O      O    O        -0.500      0.000    0.000    0.000
 NLO           C      C    C         0.000     -1.057   -0.640   -0.195
 NLO           OH     O    O2       -0.500     -1.318   -1.083   -1.336
 NLO           C1     C    CH3       0.000     -0.412   -0.887   -2.514
 NLO           H13    H    H         0.000     -0.278    0.152   -2.711
 NLO           H12    H    H         0.000      0.542   -1.321   -2.326
 NLO           H11    H    H         0.000     -0.827   -1.344   -3.382
 NLO           CA     C    CH1       0.000     -2.016   -0.876    0.942
 NLO           HA     H    H         0.000     -2.549   -1.823    0.781
 NLO           N      N    NH2       0.000     -1.270   -0.943    2.206
 NLO           H2     H    H         0.000     -1.303   -1.780    2.776
 NLO           H      H    H         0.000     -0.717   -0.153    2.517
 NLO           CB     C    CH2       0.000     -3.024    0.271    1.007
 NLO           HB2    H    H         0.000     -3.577    0.322    0.066
 NLO           HB3    H    H         0.000     -2.493    1.212    1.166
 NLO           CG     C    CH2       0.000     -3.998    0.032    2.161
 NLO           HG2    H    H         0.000     -3.443   -0.020    3.100
 NLO           HG3    H    H         0.000     -4.526   -0.910    2.000
 NLO           CD     C    CH2       0.000     -5.007    1.179    2.226
 NLO           HD2    H    H         0.000     -5.560    1.229    1.286
 NLO           HD3    H    H         0.000     -4.476    2.120    2.385
 NLO           CE     C    CH3       0.000     -5.980    0.940    3.381
 NLO           HE3    H    H         0.000     -6.497    0.026    3.230
 NLO           HE2    H    H         0.000     -5.445    0.892    4.295
 NLO           HE1    H    H         0.000     -6.681    1.734    3.428
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
 NLO      O      n/a    C      START
 NLO      C      O      CA     .
 NLO      OH     C      C1     .
 NLO      C1     OH     H11    .
 NLO      H13    C1     .      .
 NLO      H12    C1     .      .
 NLO      H11    C1     .      .
 NLO      CA     C      CB     .
 NLO      HA     CA     .      .
 NLO      N      CA     H      .
 NLO      H2     N      .      .
 NLO      H      N      .      .
 NLO      CB     CA     CG     .
 NLO      HB2    CB     .      .
 NLO      HB3    CB     .      .
 NLO      CG     CB     CD     .
 NLO      HG2    CG     .      .
 NLO      HG3    CG     .      .
 NLO      CD     CG     CE     .
 NLO      HD2    CD     .      .
 NLO      HD3    CD     .      .
 NLO      CE     CD     HE1    .
 NLO      HE3    CE     .      .
 NLO      HE2    CE     .      .
 NLO      HE1    CE     .      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
 NLO      N      CA        single      1.450    0.020
 NLO      H      N         single      1.010    0.020
 NLO      H2     N         single      1.010    0.020
 NLO      CA     C         single      1.500    0.020
 NLO      CB     CA        single      1.524    0.020
 NLO      HA     CA        single      1.099    0.020
 NLO      C      O         deloc       1.220    0.020
 NLO      OH     C         deloc       1.454    0.020
 NLO      CG     CB        single      1.524    0.020
 NLO      HB2    CB        single      1.092    0.020
 NLO      HB3    CB        single      1.092    0.020
 NLO      CD     CG        single      1.524    0.020
 NLO      HG2    CG        single      1.092    0.020
 NLO      HG3    CG        single      1.092    0.020
 NLO      CE     CD        single      1.513    0.020
 NLO      HD2    CD        single      1.092    0.020
 NLO      HD3    CD        single      1.092    0.020
 NLO      HE1    CE        single      1.059    0.020
 NLO      HE2    CE        single      1.059    0.020
 NLO      HE3    CE        single      1.059    0.020
 NLO      C1     OH        single      1.426    0.020
 NLO      H11    C1        single      1.059    0.020
 NLO      H12    C1        single      1.059    0.020
 NLO      H13    C1        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
 NLO      O      C      OH      119.000    3.000
 NLO      O      C      CA      120.500    3.000
 NLO      OH     C      CA      120.000    3.000
 NLO      C      OH     C1      120.000    3.000
 NLO      OH     C1     H13     109.470    3.000
 NLO      OH     C1     H12     109.470    3.000
 NLO      OH     C1     H11     109.470    3.000
 NLO      H13    C1     H12     109.470    3.000
 NLO      H13    C1     H11     109.470    3.000
 NLO      H12    C1     H11     109.470    3.000
 NLO      C      CA     HA      108.810    3.000
 NLO      C      CA     N       109.470    3.000
 NLO      C      CA     CB      109.470    3.000
 NLO      HA     CA     N       109.470    3.000
 NLO      HA     CA     CB      108.340    3.000
 NLO      N      CA     CB      109.470    3.000
 NLO      CA     N      H2      120.000    3.000
 NLO      CA     N      H       120.000    3.000
 NLO      H2     N      H       120.000    3.000
 NLO      CA     CB     HB2     109.470    3.000
 NLO      CA     CB     HB3     109.470    3.000
 NLO      CA     CB     CG      111.000    3.000
 NLO      HB2    CB     HB3     107.900    3.000
 NLO      HB2    CB     CG      109.470    3.000
 NLO      HB3    CB     CG      109.470    3.000
 NLO      CB     CG     HG2     109.470    3.000
 NLO      CB     CG     HG3     109.470    3.000
 NLO      CB     CG     CD      111.000    3.000
 NLO      HG2    CG     HG3     107.900    3.000
 NLO      HG2    CG     CD      109.470    3.000
 NLO      HG3    CG     CD      109.470    3.000
 NLO      CG     CD     HD2     109.470    3.000
 NLO      CG     CD     HD3     109.470    3.000
 NLO      CG     CD     CE      111.000    3.000
 NLO      HD2    CD     HD3     107.900    3.000
 NLO      HD2    CD     CE      109.470    3.000
 NLO      HD3    CD     CE      109.470    3.000
 NLO      CD     CE     HE3     109.470    3.000
 NLO      CD     CE     HE2     109.470    3.000
 NLO      CD     CE     HE1     109.470    3.000
 NLO      HE3    CE     HE2     109.470    3.000
 NLO      HE3    CE     HE1     109.470    3.000
 NLO      HE2    CE     HE1     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
 NLO      var_1    O      C      OH     C1         0.051   20.000   1
 NLO      var_2    C      OH     C1     H11      179.988   20.000   1
 NLO      var_3    O      C      CA     CB        89.953   20.000   3
 NLO      var_4    C      CA     N      H         60.042   20.000   1
 NLO      var_5    C      CA     CB     CG       179.944   20.000   3
 NLO      var_6    CA     CB     CG     CD       179.997   20.000   3
 NLO      var_7    CB     CG     CD     CE      -179.944   20.000   3
 NLO      var_8    CG     CD     CE     HE1     -179.959   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
 NLO      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
 NLO      plan-1    N         0.020
 NLO      plan-1    CA        0.020
 NLO      plan-1    H         0.020
 NLO      plan-1    H2        0.020
 NLO      plan-2    C         0.020
 NLO      plan-2    CA        0.020
 NLO      plan-2    O         0.020
 NLO      plan-2    OH        0.020
# ------------------------------------------------------
