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
LMQ      LMQ '(3S)-3-methyl-L-glutamine           ' peptide            22  11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_LMQ
#
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
 LMQ           N      N    NH2       0.000      0.000    0.000    0.000
 LMQ           HN1    H    H         0.000      0.825   -0.253   -0.531
 LMQ           HN2    H    H         0.000     -0.161    0.972    0.235
 LMQ           CA     C    CH1       0.000     -0.954   -1.033    0.424
 LMQ           HA     H    H         0.000     -0.960   -1.098    1.521
 LMQ           CB     C    CH1       0.000     -2.354   -0.669   -0.073
 LMQ           HB3    H    H         0.000     -2.349   -0.604   -1.170
 LMQ           CB2    C    CH3       0.000     -3.349   -1.745    0.369
 LMQ           HB23   H    H         0.000     -4.319   -1.493    0.025
 LMQ           HB22   H    H         0.000     -3.063   -2.680   -0.039
 LMQ           HB21   H    H         0.000     -3.355   -1.809    1.426
 LMQ           CG     C    CH2       0.000     -2.769    0.681    0.516
 LMQ           HG2    H    H         0.000     -2.012    1.430    0.275
 LMQ           HG3    H    H         0.000     -2.859    0.592    1.601
 LMQ           CD     C    C         0.000     -4.094    1.098   -0.068
 LMQ           OE1    O    O         0.000     -4.652    0.386   -0.876
 LMQ           NE2    N    NH2       0.000     -4.659    2.263    0.308
 LMQ           HE22   H    H         0.000     -4.197    2.861    0.982
 LMQ           HE21   H    H         0.000     -5.550    2.548   -0.081
 LMQ           C      C    C         0.000     -0.546   -2.363   -0.156
 LMQ           O      O    OC       -0.500      0.216   -2.406   -1.147
 LMQ           OXT    O    OC       -0.500     -0.969   -3.424    0.353
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
 LMQ      N      n/a    CA     START
 LMQ      HN1    N      .      .
 LMQ      HN2    N      .      .
 LMQ      CA     N      C      .
 LMQ      HA     CA     .      .
 LMQ      CB     CA     CG     .
 LMQ      HB3    CB     .      .
 LMQ      CB2    CB     HB21   .
 LMQ      HB23   CB2    .      .
 LMQ      HB22   CB2    .      .
 LMQ      HB21   CB2    .      .
 LMQ      CG     CB     CD     .
 LMQ      HG2    CG     .      .
 LMQ      HG3    CG     .      .
 LMQ      CD     CG     NE2    .
 LMQ      OE1    CD     .      .
 LMQ      NE2    CD     HE21   .
 LMQ      HE22   NE2    .      .
 LMQ      HE21   NE2    .      .
 LMQ      C      CA     .      END
 LMQ      O      C      .      .
 LMQ      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
 LMQ      CA     N         single      1.450    0.020
 LMQ      CB     CA        single      1.524    0.020
 LMQ      C      CA        single      1.500    0.020
 LMQ      CB2    CB        single      1.524    0.020
 LMQ      CG     CB        single      1.524    0.020
 LMQ      CD     CG        single      1.510    0.020
 LMQ      OE1    CD        double      1.220    0.020
 LMQ      NE2    CD        single      1.332    0.020
 LMQ      O      C         deloc       1.250    0.020
 LMQ      OXT    C         deloc       1.250    0.020
 LMQ      HA     CA        single      1.099    0.020
 LMQ      HB3    CB        single      1.099    0.020
 LMQ      HB21   CB2       single      1.059    0.020
 LMQ      HB22   CB2       single      1.059    0.020
 LMQ      HB23   CB2       single      1.059    0.020
 LMQ      HG2    CG        single      1.092    0.020
 LMQ      HG3    CG        single      1.092    0.020
 LMQ      HN1    N         single      1.010    0.020
 LMQ      HN2    N         single      1.010    0.020
 LMQ      HE21   NE2       single      1.010    0.020
 LMQ      HE22   NE2       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
 LMQ      HN1    N      HN2     120.000    3.000
 LMQ      HN1    N      CA      120.000    3.000
 LMQ      HN2    N      CA      120.000    3.000
 LMQ      N      CA     HA      109.470    3.000
 LMQ      N      CA     CB      109.470    3.000
 LMQ      N      CA     C       109.470    3.000
 LMQ      HA     CA     CB      108.340    3.000
 LMQ      HA     CA     C       108.810    3.000
 LMQ      CB     CA     C       109.470    3.000
 LMQ      CA     CB     HB3     108.340    3.000
 LMQ      CA     CB     CB2     111.000    3.000
 LMQ      CA     CB     CG      111.000    3.000
 LMQ      HB3    CB     CB2     108.340    3.000
 LMQ      HB3    CB     CG      108.340    3.000
 LMQ      CB2    CB     CG      111.000    3.000
 LMQ      CB     CB2    HB23    109.470    3.000
 LMQ      CB     CB2    HB22    109.470    3.000
 LMQ      CB     CB2    HB21    109.470    3.000
 LMQ      HB23   CB2    HB22    109.470    3.000
 LMQ      HB23   CB2    HB21    109.470    3.000
 LMQ      HB22   CB2    HB21    109.470    3.000
 LMQ      CB     CG     HG2     109.470    3.000
 LMQ      CB     CG     HG3     109.470    3.000
 LMQ      CB     CG     CD      109.470    3.000
 LMQ      HG2    CG     HG3     107.900    3.000
 LMQ      HG2    CG     CD      109.470    3.000
 LMQ      HG3    CG     CD      109.470    3.000
 LMQ      CG     CD     OE1     120.500    3.000
 LMQ      CG     CD     NE2     116.500    3.000
 LMQ      OE1    CD     NE2     123.000    3.000
 LMQ      CD     NE2    HE22    120.000    3.000
 LMQ      CD     NE2    HE21    120.000    3.000
 LMQ      HE22   NE2    HE21    120.000    3.000
 LMQ      CA     C      O       118.500    3.000
 LMQ      CA     C      OXT     118.500    3.000
 LMQ      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
 LMQ      var_1    HN2    N      CA     C        175.000   20.000   1
 LMQ      var_2    N      CA     CB     CG       -59.994   20.000   3
 LMQ      var_3    CA     CB     CB2    HB21      59.953   20.000   3
 LMQ      var_4    CA     CB     CG     CD       175.031   20.000   3
 LMQ      var_5    CB     CG     CD     NE2     -179.990   20.000   3
 LMQ      CONST_1  CG     CD     NE2    HE21     180.000    0.000   0
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
 LMQ      chir_01  CA     N      CB     C         negativ
 LMQ      chir_02  CB     CA     CB2    CG        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
 LMQ      plan-1    N         0.020
 LMQ      plan-1    CA        0.020
 LMQ      plan-1    HN1       0.020
 LMQ      plan-1    HN2       0.020
 LMQ      plan-2    CD        0.020
 LMQ      plan-2    CG        0.020
 LMQ      plan-2    OE1       0.020
 LMQ      plan-2    NE2       0.020
 LMQ      plan-2    HE22      0.020
 LMQ      plan-2    HE21      0.020
 LMQ      plan-3    NE2       0.020
 LMQ      plan-3    CD        0.020
 LMQ      plan-3    HE21      0.020
 LMQ      plan-3    HE22      0.020
 LMQ      plan-4    C         0.020
 LMQ      plan-4    CA        0.020
 LMQ      plan-4    O         0.020
 LMQ      plan-4    OXT       0.020
# ------------------------------------------------------
