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
BUM      BUM '2-AMINO-N,3,3-TRIMETHYLBUTANAMIDE   ' non-polymer        26  10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_BUM
#
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
 BUM           O      O    O         0.000      0.000    0.000    0.000
 BUM           C      C    C         0.000     -0.795   -0.559   -0.725
 BUM           N2     N    NH1       0.000     -0.355   -1.337   -1.732
 BUM           H2     H    H         0.000     -1.018   -1.803   -2.336
 BUM           CN2    C    CH3       0.000      1.082   -1.508   -1.954
 BUM           HN23   H    H         0.000      1.527   -0.565   -2.147
 BUM           HN22   H    H         0.000      1.527   -1.935   -1.092
 BUM           HN21   H    H         0.000      1.241   -2.148   -2.784
 BUM           CA     C    CH1       0.000     -2.273   -0.385   -0.497
 BUM           HA     H    H         0.000     -2.803   -1.291   -0.823
 BUM           N      N    NH2       0.000     -2.526   -0.157    0.932
 BUM           HN2    H    H         0.000     -3.115   -0.794    1.456
 BUM           HN1    H    H         0.000     -2.113    0.639    1.404
 BUM           CB     C    CT        0.000     -2.775    0.815   -1.300
 BUM           CG1    C    CH3       0.000     -2.512    0.578   -2.790
 BUM           HG13   H    H         0.000     -2.859    1.410   -3.347
 BUM           HG12   H    H         0.000     -1.472    0.455   -2.951
 BUM           HG11   H    H         0.000     -3.023   -0.295   -3.105
 BUM           CG3    C    CH3       0.000     -2.037    2.077   -0.847
 BUM           HG33   H    H         0.000     -0.997    1.955   -1.006
 BUM           HG32   H    H         0.000     -2.383    2.909   -1.404
 BUM           HG31   H    H         0.000     -2.218    2.243    0.183
 BUM           CG2    C    CH3       0.000     -4.277    0.993   -1.069
 BUM           HG23   H    H         0.000     -4.790    0.120   -1.382
 BUM           HG22   H    H         0.000     -4.460    1.158   -0.039
 BUM           HG21   H    H         0.000     -4.625    1.824   -1.626
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
 BUM      O      n/a    C      START
 BUM      C      O      CA     .
 BUM      N2     C      CN2    .
 BUM      H2     N2     .      .
 BUM      CN2    N2     HN21   .
 BUM      HN23   CN2    .      .
 BUM      HN22   CN2    .      .
 BUM      HN21   CN2    .      .
 BUM      CA     C      CB     .
 BUM      HA     CA     .      .
 BUM      N      CA     HN1    .
 BUM      HN2    N      .      .
 BUM      HN1    N      .      .
 BUM      CB     CA     CG2    .
 BUM      CG1    CB     HG11   .
 BUM      HG13   CG1    .      .
 BUM      HG12   CG1    .      .
 BUM      HG11   CG1    .      .
 BUM      CG3    CB     HG31   .
 BUM      HG33   CG3    .      .
 BUM      HG32   CG3    .      .
 BUM      HG31   CG3    .      .
 BUM      CG2    CB     HG21   .
 BUM      HG23   CG2    .      .
 BUM      HG22   CG2    .      .
 BUM      HG21   CG2    .      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
 BUM      CG2    CB        single      1.524    0.020
 BUM      HG21   CG2       single      1.059    0.020
 BUM      HG22   CG2       single      1.059    0.020
 BUM      HG23   CG2       single      1.059    0.020
 BUM      CG3    CB        single      1.524    0.020
 BUM      HG31   CG3       single      1.059    0.020
 BUM      HG32   CG3       single      1.059    0.020
 BUM      HG33   CG3       single      1.059    0.020
 BUM      CB     CA        single      1.524    0.020
 BUM      CG1    CB        single      1.524    0.020
 BUM      CA     C         single      1.500    0.020
 BUM      N      CA        single      1.450    0.020
 BUM      HA     CA        single      1.099    0.020
 BUM      HG11   CG1       single      1.059    0.020
 BUM      HG12   CG1       single      1.059    0.020
 BUM      HG13   CG1       single      1.059    0.020
 BUM      C      O         double      1.220    0.020
 BUM      N2     C         single      1.330    0.020
 BUM      HN1    N         single      1.010    0.020
 BUM      HN2    N         single      1.010    0.020
 BUM      CN2    N2        single      1.450    0.020
 BUM      H2     N2        single      1.010    0.020
 BUM      HN21   CN2       single      1.059    0.020
 BUM      HN22   CN2       single      1.059    0.020
 BUM      HN23   CN2       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
 BUM      O      C      N2      123.000    3.000
 BUM      O      C      CA      120.500    3.000
 BUM      N2     C      CA      116.500    3.000
 BUM      C      N2     H2      120.000    3.000
 BUM      C      N2     CN2     121.500    3.000
 BUM      H2     N2     CN2     118.500    3.000
 BUM      N2     CN2    HN23    109.470    3.000
 BUM      N2     CN2    HN22    109.470    3.000
 BUM      N2     CN2    HN21    109.470    3.000
 BUM      HN23   CN2    HN22    109.470    3.000
 BUM      HN23   CN2    HN21    109.470    3.000
 BUM      HN22   CN2    HN21    109.470    3.000
 BUM      C      CA     HA      108.810    3.000
 BUM      C      CA     N       109.470    3.000
 BUM      C      CA     CB      109.470    3.000
 BUM      HA     CA     N       109.470    3.000
 BUM      HA     CA     CB      108.340    3.000
 BUM      N      CA     CB      109.500    3.000
 BUM      CA     N      HN2     120.000    3.000
 BUM      CA     N      HN1     120.000    3.000
 BUM      HN2    N      HN1     120.000    3.000
 BUM      CA     CB     CG1     111.000    3.000
 BUM      CA     CB     CG3     111.000    3.000
 BUM      CA     CB     CG2     111.000    3.000
 BUM      CG1    CB     CG3     111.000    3.000
 BUM      CG1    CB     CG2     111.000    3.000
 BUM      CG3    CB     CG2     111.000    3.000
 BUM      CB     CG1    HG13    109.470    3.000
 BUM      CB     CG1    HG12    109.470    3.000
 BUM      CB     CG1    HG11    109.470    3.000
 BUM      HG13   CG1    HG12    109.470    3.000
 BUM      HG13   CG1    HG11    109.470    3.000
 BUM      HG12   CG1    HG11    109.470    3.000
 BUM      CB     CG3    HG33    109.470    3.000
 BUM      CB     CG3    HG32    109.470    3.000
 BUM      CB     CG3    HG31    109.470    3.000
 BUM      HG33   CG3    HG32    109.470    3.000
 BUM      HG33   CG3    HG31    109.470    3.000
 BUM      HG32   CG3    HG31    109.470    3.000
 BUM      CB     CG2    HG23    109.470    3.000
 BUM      CB     CG2    HG22    109.470    3.000
 BUM      CB     CG2    HG21    109.470    3.000
 BUM      HG23   CG2    HG22    109.470    3.000
 BUM      HG23   CG2    HG21    109.470    3.000
 BUM      HG22   CG2    HG21    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
 BUM      CONST_1  O      C      N2     CN2        0.000    0.000   0
 BUM      var_1    C      N2     CN2    HN21    -179.961   20.000   1
 BUM      var_2    O      C      CA     CB        90.038   20.000   3
 BUM      var_3    C      CA     N      HN1       59.959   20.000   1
 BUM      var_4    C      CA     CB     CG2     -179.971   20.000   1
 BUM      var_5    CA     CB     CG1    HG11      60.052   20.000   1
 BUM      var_6    CA     CB     CG3    HG31     -60.063   20.000   1
 BUM      var_7    CA     CB     CG2    HG21    -179.976   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
 BUM      chir_01  CB     CG2    CG3    CA        negativ
 BUM      chir_02  CA     CB     C      N         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
 BUM      plan-1    C         0.020
 BUM      plan-1    CA        0.020
 BUM      plan-1    O         0.020
 BUM      plan-1    N2        0.020
 BUM      plan-1    H2        0.020
 BUM      plan-2    N         0.020
 BUM      plan-2    CA        0.020
 BUM      plan-2    HN1       0.020
 BUM      plan-2    HN2       0.020
 BUM      plan-3    N2        0.020
 BUM      plan-3    C         0.020
 BUM      plan-3    CN2       0.020
 BUM      plan-3    H2        0.020
# ------------------------------------------------------
