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
TDD      TDD '(2R)-2-amino-3,3-dimethyl-butanoic a' peptide            21   9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TDD
#
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
 TDD           N      N    NH2       0.000      0.000    0.000    0.000
 TDD           HN1    H    H         0.000     -0.017    1.005   -0.125
 TDD           HN2    H    H         0.000      0.890   -0.485    0.002
 TDD           CA     C    CH1       0.000     -1.253   -0.747    0.177
 TDD           HA     H    H         0.000     -1.201   -1.334    1.105
 TDD           CB     C    CT        0.000     -1.457   -1.689   -1.012
 TDD           CG3    C    CH3       0.000     -1.529   -0.871   -2.303
 TDD           HG33   H    H         0.000     -1.670   -1.521   -3.127
 TDD           HG32   H    H         0.000     -2.339   -0.191   -2.248
 TDD           HG31   H    H         0.000     -0.626   -0.332   -2.432
 TDD           CG2    C    CH3       0.000     -2.762   -2.467   -0.827
 TDD           HG23   H    H         0.000     -2.904   -3.120   -1.648
 TDD           HG22   H    H         0.000     -2.714   -3.032    0.068
 TDD           HG21   H    H         0.000     -3.574   -1.789   -0.771
 TDD           CG1    C    CH3       0.000     -0.285   -2.670   -1.092
 TDD           HG13   H    H         0.000     -0.426   -3.323   -1.914
 TDD           HG12   H    H         0.000      0.618   -2.132   -1.221
 TDD           HG11   H    H         0.000     -0.234   -3.235   -0.198
 TDD           C      C    C         0.000     -2.407    0.218    0.257
 TDD           O      O    OC       -0.500     -2.282    1.381   -0.189
 TDD           OXT    O    OC       -0.500     -3.490   -0.142    0.769
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
 TDD      N      n/a    CA     START
 TDD      HN1    N      .      .
 TDD      HN2    N      .      .
 TDD      CA     N      C      .
 TDD      HA     CA     .      .
 TDD      CB     CA     CG1    .
 TDD      CG3    CB     HG31   .
 TDD      HG33   CG3    .      .
 TDD      HG32   CG3    .      .
 TDD      HG31   CG3    .      .
 TDD      CG2    CB     HG21   .
 TDD      HG23   CG2    .      .
 TDD      HG22   CG2    .      .
 TDD      HG21   CG2    .      .
 TDD      CG1    CB     HG11   .
 TDD      HG13   CG1    .      .
 TDD      HG12   CG1    .      .
 TDD      HG11   CG1    .      .
 TDD      C      CA     .      END
 TDD      O      C      .      .
 TDD      OXT    C      .      .
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
 TDD      CA     N         single      1.450    0.020
 TDD      CB     CA        single      1.524    0.020
 TDD      C      CA        single      1.500    0.020
 TDD      CG1    CB        single      1.524    0.020
 TDD      CG2    CB        single      1.524    0.020
 TDD      CG3    CB        single      1.524    0.020
 TDD      O      C         deloc       1.250    0.020
 TDD      OXT    C         deloc       1.250    0.020
 TDD      HA     CA        single      1.099    0.020
 TDD      HG11   CG1       single      1.059    0.020
 TDD      HG12   CG1       single      1.059    0.020
 TDD      HG13   CG1       single      1.059    0.020
 TDD      HG21   CG2       single      1.059    0.020
 TDD      HG22   CG2       single      1.059    0.020
 TDD      HG23   CG2       single      1.059    0.020
 TDD      HG31   CG3       single      1.059    0.020
 TDD      HG32   CG3       single      1.059    0.020
 TDD      HG33   CG3       single      1.059    0.020
 TDD      HN1    N         single      1.010    0.020
 TDD      HN2    N         single      1.010    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
 TDD      HN1    N      HN2     120.000    3.000
 TDD      HN1    N      CA      120.000    3.000
 TDD      HN2    N      CA      120.000    3.000
 TDD      N      CA     HA      109.470    3.000
 TDD      N      CA     CB      109.500    3.000
 TDD      N      CA     C       109.470    3.000
 TDD      HA     CA     CB      108.340    3.000
 TDD      HA     CA     C       108.810    3.000
 TDD      CB     CA     C       109.470    3.000
 TDD      CA     CB     CG3     111.000    3.000
 TDD      CA     CB     CG2     111.000    3.000
 TDD      CA     CB     CG1     111.000    3.000
 TDD      CG3    CB     CG2     111.000    3.000
 TDD      CG3    CB     CG1     111.000    3.000
 TDD      CG2    CB     CG1     111.000    3.000
 TDD      CB     CG3    HG33    109.470    3.000
 TDD      CB     CG3    HG32    109.470    3.000
 TDD      CB     CG3    HG31    109.470    3.000
 TDD      HG33   CG3    HG32    109.470    3.000
 TDD      HG33   CG3    HG31    109.470    3.000
 TDD      HG32   CG3    HG31    109.470    3.000
 TDD      CB     CG2    HG23    109.470    3.000
 TDD      CB     CG2    HG22    109.470    3.000
 TDD      CB     CG2    HG21    109.470    3.000
 TDD      HG23   CG2    HG22    109.470    3.000
 TDD      HG23   CG2    HG21    109.470    3.000
 TDD      HG22   CG2    HG21    109.470    3.000
 TDD      CB     CG1    HG13    109.470    3.000
 TDD      CB     CG1    HG12    109.470    3.000
 TDD      CB     CG1    HG11    109.470    3.000
 TDD      HG13   CG1    HG12    109.470    3.000
 TDD      HG13   CG1    HG11    109.470    3.000
 TDD      HG12   CG1    HG11    109.470    3.000
 TDD      CA     C      O       118.500    3.000
 TDD      CA     C      OXT     118.500    3.000
 TDD      O      C      OXT     123.000    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
 TDD      var_1    HN2    N      CA     C        175.000   20.000   1
 TDD      var_2    N      CA     CB     CG1       60.003   20.000   1
 TDD      var_3    CA     CB     CG3    HG31      60.019   20.000   1
 TDD      var_4    CA     CB     CG2    HG21      60.047   20.000   1
 TDD      var_5    CA     CB     CG1    HG11      59.949   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
 TDD      chir_01  CA     N      CB     C         positiv
 TDD      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
 TDD      plan-1    N         0.020
 TDD      plan-1    CA        0.020
 TDD      plan-1    HN1       0.020
 TDD      plan-1    HN2       0.020
 TDD      plan-2    C         0.020
 TDD      plan-2    CA        0.020
 TDD      plan-2    O         0.020
 TDD      plan-2    OXT       0.020
# ------------------------------------------------------
