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
LAL      LAL 'N,N-DIMETHYL-L-ALANINE              ' non-polymer        18   8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_LAL
#
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
 LAL           OXT    O    OC       -0.500      0.000    0.000    0.000
 LAL           C      C    C         0.000     -0.536   -0.020   -1.130
 LAL           O      O    OC       -0.500      0.085    0.219   -2.189
 LAL           CA     C    CH1       0.000     -2.003   -0.347   -1.012
 LAL           HA     H    H         0.000     -2.121   -1.356   -0.593
 LAL           CB     C    CH3       0.000     -2.706   -0.273   -2.356
 LAL           HB3    H    H         0.000     -3.741   -0.449   -2.222
 LAL           HB2    H    H         0.000     -2.562    0.687   -2.777
 LAL           HB1    H    H         0.000     -2.304   -1.008   -3.004
 LAL           N      N    NT        0.000     -2.599    0.631   -0.103
 LAL           CH2    C    CH3       0.000     -2.377    1.990   -0.596
 LAL           HH23   H    H         0.000     -1.505    2.008   -1.195
 LAL           HH22   H    H         0.000     -3.210    2.294   -1.175
 LAL           HH21   H    H         0.000     -2.258    2.647    0.225
 LAL           CH1    C    CH3       0.000     -4.029    0.374    0.059
 LAL           HH13   H    H         0.000     -4.573    0.977   -0.619
 LAL           HH12   H    H         0.000     -4.227   -0.647   -0.138
 LAL           HH11   H    H         0.000     -4.318    0.606    1.050
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
 LAL      OXT    n/a    C      START
 LAL      C      OXT    CA     .
 LAL      O      C      .      .
 LAL      CA     C      N      .
 LAL      HA     CA     .      .
 LAL      CB     CA     HB1    .
 LAL      HB3    CB     .      .
 LAL      HB2    CB     .      .
 LAL      HB1    CB     .      .
 LAL      N      CA     CH1    .
 LAL      CH2    N      HH21   .
 LAL      HH23   CH2    .      .
 LAL      HH22   CH2    .      .
 LAL      HH21   CH2    .      .
 LAL      CH1    N      HH11   .
 LAL      HH13   CH1    .      .
 LAL      HH12   CH1    .      .
 LAL      HH11   CH1    .      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
 LAL      CB     CA        single      1.524    0.020
 LAL      HB1    CB        single      1.059    0.020
 LAL      HB2    CB        single      1.059    0.020
 LAL      HB3    CB        single      1.059    0.020
 LAL      O      C         deloc       1.250    0.020
 LAL      CA     C         single      1.500    0.020
 LAL      C      OXT       deloc       1.250    0.020
 LAL      N      CA        single      1.469    0.020
 LAL      CH1    N         single      1.469    0.020
 LAL      CH2    N         single      1.469    0.020
 LAL      HA     CA        single      1.099    0.020
 LAL      HH11   CH1       single      1.059    0.020
 LAL      HH12   CH1       single      1.059    0.020
 LAL      HH13   CH1       single      1.059    0.020
 LAL      HH21   CH2       single      1.059    0.020
 LAL      HH22   CH2       single      1.059    0.020
 LAL      HH23   CH2       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
 LAL      OXT    C      O       123.000    3.000
 LAL      OXT    C      CA      118.500    3.000
 LAL      O      C      CA      118.500    3.000
 LAL      C      CA     HA      108.810    3.000
 LAL      C      CA     CB      109.470    3.000
 LAL      C      CA     N       109.500    3.000
 LAL      HA     CA     CB      108.340    3.000
 LAL      HA     CA     N       109.500    3.000
 LAL      CB     CA     N       109.500    3.000
 LAL      CA     CB     HB3     109.470    3.000
 LAL      CA     CB     HB2     109.470    3.000
 LAL      CA     CB     HB1     109.470    3.000
 LAL      HB3    CB     HB2     109.470    3.000
 LAL      HB3    CB     HB1     109.470    3.000
 LAL      HB2    CB     HB1     109.470    3.000
 LAL      CA     N      CH2     109.470    3.000
 LAL      CA     N      CH1     109.470    3.000
 LAL      CH2    N      CH1     109.470    3.000
 LAL      N      CH2    HH23    109.470    3.000
 LAL      N      CH2    HH22    109.470    3.000
 LAL      N      CH2    HH21    109.470    3.000
 LAL      HH23   CH2    HH22    109.470    3.000
 LAL      HH23   CH2    HH21    109.470    3.000
 LAL      HH22   CH2    HH21    109.470    3.000
 LAL      N      CH1    HH13    109.470    3.000
 LAL      N      CH1    HH12    109.470    3.000
 LAL      N      CH1    HH11    109.470    3.000
 LAL      HH13   CH1    HH12    109.470    3.000
 LAL      HH13   CH1    HH11    109.470    3.000
 LAL      HH12   CH1    HH11    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
 LAL      var_1    OXT    C      CA     N         55.734   20.000   3
 LAL      var_2    C      CA     CB     HB1       63.519   20.000   3
 LAL      var_3    C      CA     N      CH1      179.965   20.000   1
 LAL      var_4    CA     N      CH2    HH21    -146.310   20.000   1
 LAL      var_5    CA     N      CH1    HH11     145.052   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
 LAL      chir_01  N      CA     CH1    CH2       positiv
 LAL      chir_02  CA     CB     C      N         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
 LAL      plan-1    C         0.020
 LAL      plan-1    O         0.000
 LAL      plan-1    CA        0.000
 LAL      plan-1    OXT       0.000
# ------------------------------------------------------
