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
AMQ      AMQ '(S)-ALPHA-AMINO-3-HYDROXY-5-METHYL-4' non-polymer        22  13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AMQ
#
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
 AMQ           OT2    O    OC       -0.500      0.000    0.000    0.000
 AMQ           C      C    C         0.000     -1.098    0.051   -0.598
 AMQ           OT1    O    OC       -0.500     -1.162   -0.241   -1.813
 AMQ           CA     C    CH1       0.000     -2.341    0.465    0.146
 AMQ           HA     H    H         0.000     -2.071    1.161    0.953
 AMQ           N      N    NH2       0.000     -3.268    1.127   -0.781
 AMQ           HN2    H    H         0.000     -3.558    2.084   -0.618
 AMQ           H      H    H         0.000     -3.623    0.631   -1.590
 AMQ           CB     C    CH2       0.000     -3.015   -0.771    0.743
 AMQ           HB1    H    H         0.000     -2.326   -1.263    1.432
 AMQ           HB2    H    H         0.000     -3.282   -1.462   -0.059
 AMQ           CG     C    CR5       0.000     -4.259   -0.356    1.485
 AMQ           CD2    C    CR5       0.000     -4.376   -0.017    2.789
 AMQ           CE2    C    CH3       0.000     -3.270    0.029    3.811
 AMQ           HE23   H    H         0.000     -2.838   -0.933    3.907
 AMQ           HE22   H    H         0.000     -2.529    0.718    3.498
 AMQ           HE21   H    H         0.000     -3.664    0.335    4.745
 AMQ           OE2    O    O2        0.000     -5.669    0.276    2.993
 AMQ           NE1    N    NRD5      0.000     -6.321    0.148    1.985
 AMQ           CD1    C    CR5       0.000     -5.579   -0.240    0.981
 AMQ           OE1    O    OH1       0.000     -5.990   -0.479   -0.290
 AMQ           HE1    H    H         0.000     -5.975    0.243   -0.904
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
 AMQ      OT2    n/a    C      START
 AMQ      C      OT2    CA     .
 AMQ      OT1    C      .      .
 AMQ      CA     C      CB     .
 AMQ      HA     CA     .      .
 AMQ      N      CA     H      .
 AMQ      HN2    N      .      .
 AMQ      H      N      .      .
 AMQ      CB     CA     CG     .
 AMQ      HB1    CB     .      .
 AMQ      HB2    CB     .      .
 AMQ      CG     CB     CD2    .
 AMQ      CD2    CG     OE2    .
 AMQ      CE2    CD2    HE21   .
 AMQ      HE23   CE2    .      .
 AMQ      HE22   CE2    .      .
 AMQ      HE21   CE2    .      .
 AMQ      OE2    CD2    NE1    .
 AMQ      NE1    OE2    CD1    .
 AMQ      CD1    NE1    OE1    .
 AMQ      OE1    CD1    HE1    .
 AMQ      HE1    OE1    .      END
 AMQ      CG     CD1    .    ADD
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
 AMQ      N      CA        single      1.450    0.020
 AMQ      H      N         single      1.010    0.020
 AMQ      HN2    N         single      1.010    0.020
 AMQ      CA     C         single      1.500    0.020
 AMQ      CB     CA        single      1.524    0.020
 AMQ      HA     CA        single      1.099    0.020
 AMQ      OT1    C         deloc       1.250    0.020
 AMQ      C      OT2       deloc       1.250    0.020
 AMQ      CG     CB        single      1.510    0.020
 AMQ      HB1    CB        single      1.092    0.020
 AMQ      HB2    CB        single      1.092    0.020
 AMQ      CG     CD1       single      1.490    0.020
 AMQ      CD2    CG        double      1.490    0.020
 AMQ      OE1    CD1       single      1.480    0.020
 AMQ      CD1    NE1       double      1.350    0.020
 AMQ      CE2    CD2       single      1.506    0.020
 AMQ      OE2    CD2       single      1.370    0.020
 AMQ      HE21   CE2       single      1.059    0.020
 AMQ      HE22   CE2       single      1.059    0.020
 AMQ      HE23   CE2       single      1.059    0.020
 AMQ      HE1    OE1       single      0.967    0.020
 AMQ      NE1    OE2       single      1.337    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
 AMQ      OT2    C      OT1     123.000    3.000
 AMQ      OT2    C      CA      118.500    3.000
 AMQ      OT1    C      CA      118.500    3.000
 AMQ      C      CA     HA      108.810    3.000
 AMQ      C      CA     N       109.470    3.000
 AMQ      C      CA     CB      109.470    3.000
 AMQ      HA     CA     N       109.470    3.000
 AMQ      HA     CA     CB      108.340    3.000
 AMQ      N      CA     CB      109.470    3.000
 AMQ      CA     N      HN2     120.000    3.000
 AMQ      CA     N      H       120.000    3.000
 AMQ      HN2    N      H       120.000    3.000
 AMQ      CA     CB     HB1     109.470    3.000
 AMQ      CA     CB     HB2     109.470    3.000
 AMQ      CA     CB     CG      109.470    3.000
 AMQ      HB1    CB     HB2     107.900    3.000
 AMQ      HB1    CB     CG      109.470    3.000
 AMQ      HB2    CB     CG      109.470    3.000
 AMQ      CB     CG     CD2     126.000    3.000
 AMQ      CB     CG     CD1     126.000    3.000
 AMQ      CD2    CG     CD1     108.000    3.000
 AMQ      CG     CD2    CE2     126.000    3.000
 AMQ      CG     CD2    OE2     108.000    3.000
 AMQ      CE2    CD2    OE2     108.000    3.000
 AMQ      CD2    CE2    HE23    109.470    3.000
 AMQ      CD2    CE2    HE22    109.470    3.000
 AMQ      CD2    CE2    HE21    109.470    3.000
 AMQ      HE23   CE2    HE22    109.470    3.000
 AMQ      HE23   CE2    HE21    109.470    3.000
 AMQ      HE22   CE2    HE21    109.470    3.000
 AMQ      CD2    OE2    NE1     120.000    3.000
 AMQ      OE2    NE1    CD1     108.000    3.000
 AMQ      NE1    CD1    OE1     108.000    3.000
 AMQ      NE1    CD1    CG      108.000    3.000
 AMQ      OE1    CD1    CG      108.000    3.000
 AMQ      CD1    OE1    HE1     120.000    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
 AMQ      var_1    OT2    C      CA     CB       -90.045   20.000   3
 AMQ      var_2    C      CA     N      H         59.995   20.000   1
 AMQ      var_3    C      CA     CB     CG      -179.960   20.000   3
 AMQ      var_4    CA     CB     CG     CD2      -90.482   20.000   2
 AMQ      CONST_1  CB     CG     CD1    NE1      180.000    0.000   0
 AMQ      CONST_2  CB     CG     CD2    OE2      180.000    0.000   0
 AMQ      var_5    CG     CD2    CE2    HE21     179.717   20.000   1
 AMQ      CONST_3  CG     CD2    OE2    NE1        0.000    0.000   0
 AMQ      CONST_4  CD2    OE2    NE1    CD1        0.000    0.000   0
 AMQ      CONST_5  OE2    NE1    CD1    OE1      180.000    0.000   0
 AMQ      var_6    NE1    CD1    OE1    HE1       90.059   20.000   1
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
 AMQ      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
 AMQ      plan-1    N         0.020
 AMQ      plan-1    CA        0.020
 AMQ      plan-1    H         0.020
 AMQ      plan-1    HN2       0.020
 AMQ      plan-2    C         0.020
 AMQ      plan-2    CA        0.020
 AMQ      plan-2    OT1       0.020
 AMQ      plan-2    OT2       0.020
 AMQ      plan-3    CG        0.020
 AMQ      plan-3    CB        0.020
 AMQ      plan-3    CD1       0.020
 AMQ      plan-3    CD2       0.020
 AMQ      plan-3    NE1       0.020
 AMQ      plan-3    OE2       0.020
 AMQ      plan-3    OE1       0.020
 AMQ      plan-3    CE2       0.020
# ------------------------------------------------------
