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
TBG      TBG 'T-BUTYL GLYCINE                     ' peptide            21   9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TBG
#
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
 TBG           N      N    NH2       0.000      0.000    0.000    0.000
 TBG           HN1    H    H         0.000      0.470    0.452   -0.775
 TBG           HN2    H    H         0.000      0.515   -0.186    0.853
 TBG           CA     C    CH1       0.000     -1.414   -0.383   -0.111
 TBG           HA     H    H         0.000     -1.501   -1.477   -0.068
 TBG           CB     C    CT        0.000     -2.202    0.238    1.042
 TBG           CG3    C    CH3       0.000     -2.081    1.761    0.981
 TBG           HG33   H    H         0.000     -2.469    2.111    0.059
 TBG           HG32   H    H         0.000     -2.628    2.192    1.779
 TBG           HG31   H    H         0.000     -1.062    2.039    1.062
 TBG           CG2    C    CH3       0.000     -3.675   -0.161    0.924
 TBG           HG23   H    H         0.000     -4.224    0.269    1.723
 TBG           HG22   H    H         0.000     -4.065    0.188    0.003
 TBG           HG21   H    H         0.000     -3.761   -1.216    0.966
 TBG           CG1    C    CH3       0.000     -1.643   -0.266    2.373
 TBG           HG13   H    H         0.000     -1.728   -1.321    2.416
 TBG           HG12   H    H         0.000     -0.624    0.009    2.455
 TBG           HG11   H    H         0.000     -2.190    0.164    3.172
 TBG           C      C    C         0.000     -1.966    0.114   -1.422
 TBG           O      O    OC       -0.500     -1.503    1.153   -1.943
 TBG           OXT    O    OC       -0.500     -2.886   -0.515   -1.992
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
 TBG      N      n/a    CA     START
 TBG      HN1    N      .      .
 TBG      HN2    N      .      .
 TBG      CA     N      C      .
 TBG      HA     CA     .      .
 TBG      CB     CA     CG1    .
 TBG      CG3    CB     HG31   .
 TBG      HG33   CG3    .      .
 TBG      HG32   CG3    .      .
 TBG      HG31   CG3    .      .
 TBG      CG2    CB     HG21   .
 TBG      HG23   CG2    .      .
 TBG      HG22   CG2    .      .
 TBG      HG21   CG2    .      .
 TBG      CG1    CB     HG11   .
 TBG      HG13   CG1    .      .
 TBG      HG12   CG1    .      .
 TBG      HG11   CG1    .      .
 TBG      C      CA     .      END
 TBG      O      C      .      .
 TBG      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
 TBG      CA     N         single      1.450    0.020
 TBG      CB     CA        single      1.524    0.020
 TBG      C      CA        single      1.500    0.020
 TBG      HA     CA        single      1.099    0.020
 TBG      CG1    CB        single      1.524    0.020
 TBG      CG2    CB        single      1.524    0.020
 TBG      CG3    CB        single      1.524    0.020
 TBG      HG11   CG1       single      1.059    0.020
 TBG      HG12   CG1       single      1.059    0.020
 TBG      HG13   CG1       single      1.059    0.020
 TBG      HG21   CG2       single      1.059    0.020
 TBG      HG22   CG2       single      1.059    0.020
 TBG      HG23   CG2       single      1.059    0.020
 TBG      HG31   CG3       single      1.059    0.020
 TBG      HG32   CG3       single      1.059    0.020
 TBG      HG33   CG3       single      1.059    0.020
 TBG      O      C         deloc       1.250    0.020
 TBG      OXT    C         deloc       1.250    0.020
 TBG      HN1    N         single      1.010    0.020
 TBG      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
 TBG      HN1    N      HN2     120.000    3.000
 TBG      HN1    N      CA      120.000    3.000
 TBG      HN2    N      CA      120.000    3.000
 TBG      N      CA     HA      109.470    3.000
 TBG      N      CA     CB      109.500    3.000
 TBG      N      CA     C       109.470    3.000
 TBG      HA     CA     CB      108.340    3.000
 TBG      HA     CA     C       108.810    3.000
 TBG      CB     CA     C       109.470    3.000
 TBG      CA     CB     CG3     111.000    3.000
 TBG      CA     CB     CG2     111.000    3.000
 TBG      CA     CB     CG1     111.000    3.000
 TBG      CG3    CB     CG2     111.000    3.000
 TBG      CG3    CB     CG1     111.000    3.000
 TBG      CG2    CB     CG1     111.000    3.000
 TBG      CB     CG3    HG33    109.470    3.000
 TBG      CB     CG3    HG32    109.470    3.000
 TBG      CB     CG3    HG31    109.470    3.000
 TBG      HG33   CG3    HG32    109.470    3.000
 TBG      HG33   CG3    HG31    109.470    3.000
 TBG      HG32   CG3    HG31    109.470    3.000
 TBG      CB     CG2    HG23    109.470    3.000
 TBG      CB     CG2    HG22    109.470    3.000
 TBG      CB     CG2    HG21    109.470    3.000
 TBG      HG23   CG2    HG22    109.470    3.000
 TBG      HG23   CG2    HG21    109.470    3.000
 TBG      HG22   CG2    HG21    109.470    3.000
 TBG      CB     CG1    HG13    109.470    3.000
 TBG      CB     CG1    HG12    109.470    3.000
 TBG      CB     CG1    HG11    109.470    3.000
 TBG      HG13   CG1    HG12    109.470    3.000
 TBG      HG13   CG1    HG11    109.470    3.000
 TBG      HG12   CG1    HG11    109.470    3.000
 TBG      CA     C      O       118.500    3.000
 TBG      CA     C      OXT     118.500    3.000
 TBG      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
 TBG      var_1    HN2    N      CA     C        175.000   20.000   1
 TBG      var_2    N      CA     CB     CG1      -60.055   20.000   1
 TBG      var_3    CA     CB     CG3    HG31     -60.029   20.000   1
 TBG      var_4    CA     CB     CG2    HG21      60.020   20.000   1
 TBG      var_5    CA     CB     CG1    HG11     179.990   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
 TBG      chir_01  CA     N      CB     C         negativ
 TBG      chir_02  CB     CA     CG1    CG2       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
 TBG      plan-1    N         0.020
 TBG      plan-1    CA        0.020
 TBG      plan-1    HN1       0.020
 TBG      plan-1    HN2       0.020
 TBG      plan-2    C         0.020
 TBG      plan-2    CA        0.020
 TBG      plan-2    O         0.020
 TBG      plan-2    OXT       0.020
# ------------------------------------------------------
