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
0AB      0AB '(3S,4S)-3-amino-4-methyl-3,4-dihydro' non-polymer        18   9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_0AB
#
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
 0AB           O      O    O        -0.500      0.000    0.000    0.000
 0AB           C      C    C         0.000     -1.176   -0.247   -0.350
 0AB           O1     O    O2       -0.500     -1.473   -1.302   -0.952
 0AB           C1     C    C1        0.000     -2.657   -1.982   -0.641
 0AB           H1     H    H         0.000     -2.832   -2.967   -1.039
 0AB           CG2    C    C1        0.000     -3.547   -1.422    0.131
 0AB           HG2    H    H         0.000     -4.449   -1.968    0.352
 0AB           CB     C    CH1       0.000     -3.376   -0.051    0.726
 0AB           HA     H    H         0.000     -3.059   -0.145    1.774
 0AB           CG1    C    CH3       0.000     -4.705    0.703    0.661
 0AB           HG13   H    H         0.000     -5.442    0.172    1.206
 0AB           HG12   H    H         0.000     -4.586    1.669    1.080
 0AB           HG11   H    H         0.000     -5.012    0.794   -0.349
 0AB           CA     C    CH1       0.000     -2.310    0.718   -0.064
 0AB           HB     H    H         0.000     -1.941    1.564    0.532
 0AB           N      N    NH2       0.000     -2.880    1.207   -1.327
 0AB           HA2    H    H         0.000     -3.857    1.044   -1.544
 0AB           HN1    H    H         0.000     -2.301    1.710   -1.989
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
 0AB      O      n/a    C      START
 0AB      C      O      O1     .
 0AB      O1     C      C1     .
 0AB      C1     O1     CG2    .
 0AB      H1     C1     .      .
 0AB      CG2    C1     CB     .
 0AB      HG2    CG2    .      .
 0AB      CB     CG2    CA     .
 0AB      HA     CB     .      .
 0AB      CG1    CB     HG11   .
 0AB      HG13   CG1    .      .
 0AB      HG12   CG1    .      .
 0AB      HG11   CG1    .      .
 0AB      CA     CB     N      .
 0AB      HB     CA     .      .
 0AB      N      CA     HN1    .
 0AB      HA2    N      .      .
 0AB      HN1    N      .      END
 0AB      CA     C      .    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
 0AB      N      CA        single      1.450    0.020
 0AB      HN1    N         single      1.010    0.020
 0AB      HA2    N         single      1.010    0.020
 0AB      CA     C         single      1.500    0.020
 0AB      CA     CB        single      1.524    0.020
 0AB      HB     CA        single      1.099    0.020
 0AB      C      O         deloc       1.220    0.020
 0AB      O1     C         deloc       1.454    0.020
 0AB      CG1    CB        single      1.524    0.020
 0AB      CB     CG2       single      1.510    0.020
 0AB      HA     CB        single      1.099    0.020
 0AB      HG11   CG1       single      1.059    0.020
 0AB      HG12   CG1       single      1.059    0.020
 0AB      HG13   CG1       single      1.059    0.020
 0AB      CG2    C1        double      1.330    0.020
 0AB      HG2    CG2       single      1.077    0.020
 0AB      C1     O1        single      1.454    0.020
 0AB      H1     C1        single      1.077    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
 0AB      O      C      O1      119.000    3.000
 0AB      O      C      CA      120.500    3.000
 0AB      O1     C      CA      120.000    3.000
 0AB      C      O1     C1      111.800    3.000
 0AB      O1     C1     H1      120.000    3.000
 0AB      O1     C1     CG2     120.000    3.000
 0AB      H1     C1     CG2     120.000    3.000
 0AB      C1     CG2    HG2     120.000    3.000
 0AB      C1     CG2    CB      120.000    3.000
 0AB      HG2    CG2    CB      120.000    3.000
 0AB      CG2    CB     HA      108.810    3.000
 0AB      CG2    CB     CG1     109.470    3.000
 0AB      CG2    CB     CA      109.470    3.000
 0AB      HA     CB     CG1     108.340    3.000
 0AB      HA     CB     CA      108.340    3.000
 0AB      CG1    CB     CA      111.000    3.000
 0AB      CB     CG1    HG13    109.470    3.000
 0AB      CB     CG1    HG12    109.470    3.000
 0AB      CB     CG1    HG11    109.470    3.000
 0AB      HG13   CG1    HG12    109.470    3.000
 0AB      HG13   CG1    HG11    109.470    3.000
 0AB      HG12   CG1    HG11    109.470    3.000
 0AB      CB     CA     HB      108.340    3.000
 0AB      CB     CA     N       109.470    3.000
 0AB      CB     CA     C       109.470    3.000
 0AB      HB     CA     N       109.470    3.000
 0AB      HB     CA     C       108.810    3.000
 0AB      N      CA     C       109.470    3.000
 0AB      CA     N      HA2     120.000    3.000
 0AB      CA     N      HN1     120.000    3.000
 0AB      HA2    N      HN1     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
 0AB      var_1    O      C      O1     C1       150.000   20.000   1
 0AB      var_2    C      O1     C1     CG2        0.000   20.000   1
 0AB      var_3    O1     C1     CG2    CB         0.000   20.000   1
 0AB      var_4    C1     CG2    CB     CA        30.000   20.000   1
 0AB      var_5    CG2    CB     CG1    HG11     -60.008   20.000   3
 0AB      var_6    CG2    CB     CA     N         90.000   20.000   3
 0AB      var_7    CB     CA     C      O       -120.000   20.000   3
 0AB      var_8    CB     CA     N      HN1     -177.817   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
 0AB      chir_01  CA     N      C      CB        positiv
 0AB      chir_02  CB     CA     CG1    CG2       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
 0AB      plan-1    N         0.020
 0AB      plan-1    CA        0.020
 0AB      plan-1    HN1       0.020
 0AB      plan-1    HA2       0.020
 0AB      plan-2    C         0.020
 0AB      plan-2    CA        0.020
 0AB      plan-2    O         0.020
 0AB      plan-2    O1        0.020
 0AB      plan-3    CG2       0.020
 0AB      plan-3    CB        0.020
 0AB      plan-3    C1        0.020
 0AB      plan-3    HG2       0.020
 0AB      plan-3    H1        0.020
 0AB      plan-4    C1        0.020
 0AB      plan-4    CG2       0.020
 0AB      plan-4    O1        0.020
 0AB      plan-4    H1        0.020
 0AB      plan-4    HG2       0.020
# ------------------------------------------------------
