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
MAA      MAA 'N-methyl-L-alanine                  ' non-polymer        15   7 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MAA
#
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
 MAA           OXT    O    OC       -0.500      0.000    0.000    0.000
 MAA           C      C    C         0.000     -1.127   -0.499    0.214
 MAA           O      O    OC       -0.500     -1.221   -1.631    0.738
 MAA           CA     C    CH1       0.000     -2.372    0.264   -0.158
 MAA           HA     H    H         0.000     -2.370    0.463   -1.239
 MAA           CB     C    CH3       0.000     -2.403    1.591    0.604
 MAA           HB3    H    H         0.000     -1.549    2.164    0.353
 MAA           HB2    H    H         0.000     -3.278    2.128    0.343
 MAA           HB1    H    H         0.000     -2.405    1.400    1.647
 MAA           N      N    NH1       0.000     -3.557   -0.530    0.193
 MAA           H      H    H         0.000     -3.577   -1.241    0.910
 MAA           CM     C    CH3       0.000     -4.709   -0.153   -0.637
 MAA           HM3    H    H         0.000     -4.482   -0.319   -1.660
 MAA           HM2    H    H         0.000     -5.551   -0.738   -0.366
 MAA           HM1    H    H         0.000     -4.934    0.873   -0.491
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
 MAA      OXT    n/a    C      START
 MAA      C      OXT    CA     .
 MAA      O      C      .      .
 MAA      CA     C      N      .
 MAA      HA     CA     .      .
 MAA      CB     CA     HB1    .
 MAA      HB3    CB     .      .
 MAA      HB2    CB     .      .
 MAA      HB1    CB     .      .
 MAA      N      CA     CM     .
 MAA      H      N      .      .
 MAA      CM     N      HM1    .
 MAA      HM3    CM     .      .
 MAA      HM2    CM     .      .
 MAA      HM1    CM     .      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
 MAA      CM     N         single      1.450    0.020
 MAA      N      CA        single      1.450    0.020
 MAA      H      N         single      1.010    0.020
 MAA      HM1    CM        single      1.059    0.020
 MAA      HM2    CM        single      1.059    0.020
 MAA      HM3    CM        single      1.059    0.020
 MAA      CB     CA        single      1.524    0.020
 MAA      CA     C         single      1.500    0.020
 MAA      HA     CA        single      1.099    0.020
 MAA      HB1    CB        single      1.059    0.020
 MAA      HB2    CB        single      1.059    0.020
 MAA      HB3    CB        single      1.059    0.020
 MAA      O      C         deloc       1.250    0.020
 MAA      C      OXT       deloc       1.250    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
 MAA      OXT    C      O       123.000    3.000
 MAA      OXT    C      CA      118.500    3.000
 MAA      O      C      CA      118.500    3.000
 MAA      C      CA     HA      108.810    3.000
 MAA      C      CA     CB      109.470    3.000
 MAA      C      CA     N       111.600    3.000
 MAA      HA     CA     CB      108.340    3.000
 MAA      HA     CA     N       108.550    3.000
 MAA      CB     CA     N       110.000    3.000
 MAA      CA     CB     HB3     109.470    3.000
 MAA      CA     CB     HB2     109.470    3.000
 MAA      CA     CB     HB1     109.470    3.000
 MAA      HB3    CB     HB2     109.470    3.000
 MAA      HB3    CB     HB1     109.470    3.000
 MAA      HB2    CB     HB1     109.470    3.000
 MAA      CA     N      H       118.500    3.000
 MAA      CA     N      CM      120.000    3.000
 MAA      H      N      CM      118.500    3.000
 MAA      N      CM     HM3     109.470    3.000
 MAA      N      CM     HM2     109.470    3.000
 MAA      N      CM     HM1     109.470    3.000
 MAA      HM3    CM     HM2     109.470    3.000
 MAA      HM3    CM     HM1     109.470    3.000
 MAA      HM2    CM     HM1     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
 MAA      var_1    OXT    C      CA     N       -179.953   20.000   3
 MAA      var_2    C      CA     CB     HB1      -60.028   20.000   3
 MAA      var_3    C      CA     N      CM      -154.999   20.000   3
 MAA      var_4    CA     N      CM     HM1      -59.973   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
 MAA      chir_01  CA     N      CB     C         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
 MAA      plan-1    N         0.020
 MAA      plan-1    CM        0.020
 MAA      plan-1    CA        0.020
 MAA      plan-1    H         0.020
 MAA      plan-2    C         0.020
 MAA      plan-2    CA        0.020
 MAA      plan-2    O         0.020
 MAA      plan-2    OXT       0.020
# ------------------------------------------------------
