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
MA       MA  'METHYL L-ALANINATE                  ' non-polymer        16   7 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MA
#
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
 MA            O      O    O        -0.500      0.000    0.000    0.000
 MA            C      C    C         0.000     -1.073   -0.294   -0.571
 MA            OXT    O    O2       -0.500     -2.165    0.057   -0.071
 MA            CH3    C    CH3       0.000     -2.189    0.830    1.210
 MA            HH3B   H    H         0.000     -1.675    1.756    1.093
 MA            HH3A   H    H         0.000     -3.193    1.034    1.500
 MA            HH3    H    H         0.000     -1.717    0.275    1.986
 MA            CA     C    CH1       0.000     -1.052   -1.073   -1.861
 MA            HA     H    H         0.000     -1.813   -0.671   -2.544
 MA            CB     C    CH3       0.000     -1.352   -2.546   -1.573
 MA            HBB    H    H         0.000     -2.308   -2.631   -1.125
 MA            HBA    H    H         0.000     -1.337   -3.094   -2.480
 MA            HB     H    H         0.000     -0.619   -2.934   -0.915
 MA            N      N    NH2       0.000      0.274   -0.955   -2.482
 MA            HNA    H    H         0.000      0.859   -1.774   -2.599
 MA            HN     H    H         0.000      0.613   -0.054   -2.796
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
 MA       O      n/a    C      START
 MA       C      O      CA     .
 MA       OXT    C      CH3    .
 MA       CH3    OXT    HH3    .
 MA       HH3B   CH3    .      .
 MA       HH3A   CH3    .      .
 MA       HH3    CH3    .      .
 MA       CA     C      N      .
 MA       HA     CA     .      .
 MA       CB     CA     HB     .
 MA       HBB    CB     .      .
 MA       HBA    CB     .      .
 MA       HB     CB     .      .
 MA       N      CA     HN     .
 MA       HNA    N      .      .
 MA       HN     N      .      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
 MA       N      CA        single      1.450    0.020
 MA       CA     C         single      1.500    0.020
 MA       CB     CA        single      1.524    0.020
 MA       C      O         deloc       1.220    0.020
 MA       OXT    C         deloc       1.454    0.020
 MA       CH3    OXT       single      1.426    0.020
 MA       HN     N         single      1.010    0.020
 MA       HNA    N         single      1.010    0.020
 MA       HA     CA        single      1.099    0.020
 MA       HB     CB        single      1.059    0.020
 MA       HBA    CB        single      1.059    0.020
 MA       HBB    CB        single      1.059    0.020
 MA       HH3    CH3       single      1.059    0.020
 MA       HH3A   CH3       single      1.059    0.020
 MA       HH3B   CH3       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
 MA       O      C      OXT     119.000    3.000
 MA       O      C      CA      120.500    3.000
 MA       OXT    C      CA      120.000    3.000
 MA       C      OXT    CH3     120.000    3.000
 MA       OXT    CH3    HH3B    109.470    3.000
 MA       OXT    CH3    HH3A    109.470    3.000
 MA       OXT    CH3    HH3     109.470    3.000
 MA       HH3B   CH3    HH3A    109.470    3.000
 MA       HH3B   CH3    HH3     109.470    3.000
 MA       HH3A   CH3    HH3     109.470    3.000
 MA       C      CA     HA      108.810    3.000
 MA       C      CA     CB      109.470    3.000
 MA       C      CA     N       109.470    3.000
 MA       HA     CA     CB      108.340    3.000
 MA       HA     CA     N       109.470    3.000
 MA       CB     CA     N       109.470    3.000
 MA       CA     CB     HBB     109.470    3.000
 MA       CA     CB     HBA     109.470    3.000
 MA       CA     CB     HB      109.470    3.000
 MA       HBB    CB     HBA     109.470    3.000
 MA       HBB    CB     HB      109.470    3.000
 MA       HBA    CB     HB      109.470    3.000
 MA       CA     N      HNA     120.000    3.000
 MA       CA     N      HN      120.000    3.000
 MA       HNA    N      HN      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
 MA       var_1    O      C      OXT    CH3        0.059   20.000   1
 MA       var_2    C      OXT    CH3    HH3      -59.154   20.000   1
 MA       var_3    O      C      CA     N        -20.044   20.000   3
 MA       var_4    C      CA     CB     HB       -60.004   20.000   3
 MA       var_5    C      CA     N      HN       -63.945   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
 MA       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
 MA       plan-1    N         0.020
 MA       plan-1    CA        0.020
 MA       plan-1    HN        0.020
 MA       plan-1    HNA       0.020
 MA       plan-2    C         0.020
 MA       plan-2    CA        0.020
 MA       plan-2    O         0.020
 MA       plan-2    OXT       0.020
# ------------------------------------------------------
