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
BUG      BUG '3-methyl-L-valine                   ' non-polymer        21   9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_BUG
#
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
 BUG           OXT    O    OC       -0.500      0.000    0.000    0.000
 BUG           C      C    C         0.000     -0.900    0.833   -0.247
 BUG           O      O    OC       -0.500     -0.722    1.702   -1.130
 BUG           CA     C    CH1       0.000     -2.197    0.790    0.518
 BUG           HA1    H    H         0.000     -1.992    0.568    1.574
 BUG           N      N    NH2       0.000     -2.870    2.092    0.412
 BUG           H2     H    H         0.000     -3.074    2.632    1.245
 BUG           H      H    H         0.000     -3.136    2.459   -0.495
 BUG           CB     C    CT        0.000     -3.099   -0.298   -0.067
 BUG           CG3    C    CH3       0.000     -4.416   -0.342    0.709
 BUG           HG33   H    H         0.000     -5.041   -1.096    0.304
 BUG           HG32   H    H         0.000     -4.220   -0.557    1.728
 BUG           HG31   H    H         0.000     -4.903    0.596    0.634
 BUG           CG2    C    CH3       0.000     -2.398   -1.655    0.041
 BUG           HG23   H    H         0.000     -3.021   -2.409   -0.363
 BUG           HG22   H    H         0.000     -1.485   -1.626   -0.496
 BUG           HG21   H    H         0.000     -2.199   -1.871    1.060
 BUG           CG1    C    CH3       0.000     -3.384    0.011   -1.539
 BUG           HG13   H    H         0.000     -4.007   -0.744   -1.945
 BUG           HG12   H    H         0.000     -3.870    0.949   -1.617
 BUG           HG11   H    H         0.000     -2.472    0.041   -2.078
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
 BUG      OXT    n/a    C      START
 BUG      C      OXT    CA     .
 BUG      O      C      .      .
 BUG      CA     C      CB     .
 BUG      HA1    CA     .      .
 BUG      N      CA     H      .
 BUG      H2     N      .      .
 BUG      H      N      .      .
 BUG      CB     CA     CG1    .
 BUG      CG3    CB     HG31   .
 BUG      HG33   CG3    .      .
 BUG      HG32   CG3    .      .
 BUG      HG31   CG3    .      .
 BUG      CG2    CB     HG21   .
 BUG      HG23   CG2    .      .
 BUG      HG22   CG2    .      .
 BUG      HG21   CG2    .      .
 BUG      CG1    CB     HG11   .
 BUG      HG13   CG1    .      .
 BUG      HG12   CG1    .      .
 BUG      HG11   CG1    .      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
 BUG      N      CA        single      1.450    0.020
 BUG      H      N         single      1.010    0.020
 BUG      H2     N         single      1.010    0.020
 BUG      CB     CA        single      1.524    0.020
 BUG      CA     C         single      1.500    0.020
 BUG      HA1    CA        single      1.099    0.020
 BUG      CG1    CB        single      1.524    0.020
 BUG      CG2    CB        single      1.524    0.020
 BUG      CG3    CB        single      1.524    0.020
 BUG      HG11   CG1       single      1.059    0.020
 BUG      HG12   CG1       single      1.059    0.020
 BUG      HG13   CG1       single      1.059    0.020
 BUG      HG21   CG2       single      1.059    0.020
 BUG      HG22   CG2       single      1.059    0.020
 BUG      HG23   CG2       single      1.059    0.020
 BUG      HG31   CG3       single      1.059    0.020
 BUG      HG32   CG3       single      1.059    0.020
 BUG      HG33   CG3       single      1.059    0.020
 BUG      O      C         deloc       1.250    0.020
 BUG      C      OXT       deloc       1.250    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
 BUG      OXT    C      O       123.000    3.000
 BUG      OXT    C      CA      118.500    3.000
 BUG      O      C      CA      118.500    3.000
 BUG      C      CA     HA1     108.810    3.000
 BUG      C      CA     N       109.470    3.000
 BUG      C      CA     CB      109.470    3.000
 BUG      HA1    CA     N       109.470    3.000
 BUG      HA1    CA     CB      108.340    3.000
 BUG      N      CA     CB      109.500    3.000
 BUG      CA     N      H2      120.000    3.000
 BUG      CA     N      H       120.000    3.000
 BUG      H2     N      H       120.000    3.000
 BUG      CA     CB     CG3     111.000    3.000
 BUG      CA     CB     CG2     111.000    3.000
 BUG      CA     CB     CG1     111.000    3.000
 BUG      CG3    CB     CG2     111.000    3.000
 BUG      CG3    CB     CG1     111.000    3.000
 BUG      CG2    CB     CG1     111.000    3.000
 BUG      CB     CG3    HG33    109.470    3.000
 BUG      CB     CG3    HG32    109.470    3.000
 BUG      CB     CG3    HG31    109.470    3.000
 BUG      HG33   CG3    HG32    109.470    3.000
 BUG      HG33   CG3    HG31    109.470    3.000
 BUG      HG32   CG3    HG31    109.470    3.000
 BUG      CB     CG2    HG23    109.470    3.000
 BUG      CB     CG2    HG22    109.470    3.000
 BUG      CB     CG2    HG21    109.470    3.000
 BUG      HG23   CG2    HG22    109.470    3.000
 BUG      HG23   CG2    HG21    109.470    3.000
 BUG      HG22   CG2    HG21    109.470    3.000
 BUG      CB     CG1    HG13    109.470    3.000
 BUG      CB     CG1    HG12    109.470    3.000
 BUG      CB     CG1    HG11    109.470    3.000
 BUG      HG13   CG1    HG12    109.470    3.000
 BUG      HG13   CG1    HG11    109.470    3.000
 BUG      HG12   CG1    HG11    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
 BUG      var_1    OXT    C      CA     CB       -80.034   20.000   3
 BUG      var_2    C      CA     N      H         59.983   20.000   1
 BUG      var_3    C      CA     CB     CG1      -59.936   20.000   1
 BUG      var_4    CA     CB     CG3    HG31      60.016   20.000   1
 BUG      var_5    CA     CB     CG2    HG21      59.987   20.000   1
 BUG      var_6    CA     CB     CG1    HG11      59.942   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
 BUG      chir_01  CA     N      CB     C         negativ
 BUG      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
 BUG      plan-1    N         0.020
 BUG      plan-1    CA        0.020
 BUG      plan-1    H         0.020
 BUG      plan-1    H2        0.020
 BUG      plan-2    C         0.020
 BUG      plan-2    CA        0.020
 BUG      plan-2    O         0.020
 BUG      plan-2    OXT       0.020
# ------------------------------------------------------
