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
BMT      BMT '4-METHYL-4-[(E)-2-BUTENYL]-4,N-METHY' M-peptide          32  14 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_BMT
#
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
 BMT           OXT    O    OC       -0.500      0.000    0.000    0.000
 BMT           C      C    C         0.000     -0.751    0.947   -0.323
 BMT           O      O    OC       -0.500     -0.493    2.108    0.065
 BMT           CA     C    CH1       0.000     -1.964    0.690   -1.178
 BMT           HA     H    H         0.000     -2.180    1.581   -1.785
 BMT           N      N    NH1       0.000     -1.706   -0.454   -2.062
 BMT           H      H    H         0.000     -1.892   -1.426   -1.860
 BMT           CN     C    CH3       0.000     -1.125    0.089   -3.297
 BMT           HN3    H    H         0.000     -1.807    0.765   -3.746
 BMT           HN2    H    H         0.000     -0.223    0.601   -3.072
 BMT           HN1    H    H         0.000     -0.919   -0.701   -3.973
 BMT           CB     C    CH1       0.000     -3.165    0.381   -0.281
 BMT           HB     H    H         0.000     -3.357    1.238    0.380
 BMT           OG1    O    OH1       0.000     -2.885   -0.774    0.507
 BMT           HG1    H    H         0.000     -2.716   -1.527   -0.075
 BMT           CG2    C    CH1       0.000     -4.396    0.122   -1.150
 BMT           HG2    H    H         0.000     -4.203   -0.735   -1.811
 BMT           CD1    C    CH3       0.000     -4.696    1.361   -1.995
 BMT           HD13   H    H         0.000     -3.865    1.576   -2.616
 BMT           HD12   H    H         0.000     -5.549    1.182   -2.597
 BMT           HD11   H    H         0.000     -4.882    2.187   -1.358
 BMT           CD2    C    CH2       0.000     -5.596   -0.187   -0.254
 BMT           HD22   H    H         0.000     -5.787    0.664    0.404
 BMT           HD23   H    H         0.000     -5.382   -1.071    0.350
 BMT           CE     C    C1        0.000     -6.810   -0.444   -1.110
 BMT           HE     H    H         0.000     -7.171    0.322   -1.776
 BMT           CZ     C    C1        0.000     -7.424   -1.598   -1.045
 BMT           HZ     H    H         0.000     -7.061   -2.364   -0.380
 BMT           CH     C    CH3       0.000     -8.638   -1.855   -1.900
 BMT           HH3    H    H         0.000     -9.392   -1.151   -1.663
 BMT           HH2    H    H         0.000     -8.376   -1.763   -2.921
 BMT           HH1    H    H         0.000     -8.998   -2.834   -1.715
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
 BMT      OXT    n/a    C      START
 BMT      C      OXT    CA     .
 BMT      O      C      .      .
 BMT      CA     C      CB     .
 BMT      HA     CA     .      .
 BMT      N      CA     CN     .
 BMT      H      N      .      .
 BMT      CN     N      HN1    .
 BMT      HN3    CN     .      .
 BMT      HN2    CN     .      .
 BMT      HN1    CN     .      .
 BMT      CB     CA     CG2    .
 BMT      HB     CB     .      .
 BMT      OG1    CB     HG1    .
 BMT      HG1    OG1    .      .
 BMT      CG2    CB     CD2    .
 BMT      HG2    CG2    .      .
 BMT      CD1    CG2    HD11   .
 BMT      HD13   CD1    .      .
 BMT      HD12   CD1    .      .
 BMT      HD11   CD1    .      .
 BMT      CD2    CG2    CE     .
 BMT      HD22   CD2    .      .
 BMT      HD23   CD2    .      .
 BMT      CE     CD2    CZ     .
 BMT      HE     CE     .      .
 BMT      CZ     CE     CH     .
 BMT      HZ     CZ     .      .
 BMT      CH     CZ     HH1    .
 BMT      HH3    CH     .      .
 BMT      HH2    CH     .      .
 BMT      HH1    CH     .      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
 BMT      CN     N         single      1.450    0.020
 BMT      N      CA        single      1.450    0.020
 BMT      H      N         single      1.010    0.020
 BMT      HN1    CN        single      1.059    0.020
 BMT      HN2    CN        single      1.059    0.020
 BMT      HN3    CN        single      1.059    0.020
 BMT      CA     C         single      1.500    0.020
 BMT      CB     CA        single      1.524    0.020
 BMT      HA     CA        single      1.099    0.020
 BMT      O      C         deloc       1.250    0.020
 BMT      C      OXT       deloc       1.250    0.020
 BMT      OG1    CB        single      1.432    0.020
 BMT      CG2    CB        single      1.524    0.020
 BMT      HB     CB        single      1.099    0.020
 BMT      HG1    OG1       single      0.967    0.020
 BMT      CD1    CG2       single      1.524    0.020
 BMT      CD2    CG2       single      1.524    0.020
 BMT      HG2    CG2       single      1.099    0.020
 BMT      HD11   CD1       single      1.059    0.020
 BMT      HD12   CD1       single      1.059    0.020
 BMT      HD13   CD1       single      1.059    0.020
 BMT      CE     CD2       single      1.510    0.020
 BMT      HD22   CD2       single      1.092    0.020
 BMT      HD23   CD2       single      1.092    0.020
 BMT      CZ     CE        double      1.330    0.020
 BMT      HE     CE        single      1.077    0.020
 BMT      CH     CZ        single      1.510    0.020
 BMT      HZ     CZ        single      1.077    0.020
 BMT      HH1    CH        single      1.059    0.020
 BMT      HH2    CH        single      1.059    0.020
 BMT      HH3    CH        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
 BMT      OXT    C      O       123.000    3.000
 BMT      OXT    C      CA      118.500    3.000
 BMT      O      C      CA      118.500    3.000
 BMT      C      CA     HA      108.810    3.000
 BMT      C      CA     N       111.600    3.000
 BMT      C      CA     CB      109.470    3.000
 BMT      HA     CA     N       108.550    3.000
 BMT      HA     CA     CB      108.340    3.000
 BMT      N      CA     CB      110.000    3.000
 BMT      CA     N      H       118.500    3.000
 BMT      CA     N      CN      120.000    3.000
 BMT      H      N      CN      118.500    3.000
 BMT      N      CN     HN3     109.470    3.000
 BMT      N      CN     HN2     109.470    3.000
 BMT      N      CN     HN1     109.470    3.000
 BMT      HN3    CN     HN2     109.470    3.000
 BMT      HN3    CN     HN1     109.470    3.000
 BMT      HN2    CN     HN1     109.470    3.000
 BMT      CA     CB     HB      108.340    3.000
 BMT      CA     CB     OG1     109.470    3.000
 BMT      CA     CB     CG2     111.000    3.000
 BMT      HB     CB     OG1     109.470    3.000
 BMT      HB     CB     CG2     108.340    3.000
 BMT      OG1    CB     CG2     109.470    3.000
 BMT      CB     OG1    HG1     109.470    3.000
 BMT      CB     CG2    HG2     108.340    3.000
 BMT      CB     CG2    CD1     111.000    3.000
 BMT      CB     CG2    CD2     111.000    3.000
 BMT      HG2    CG2    CD1     108.340    3.000
 BMT      HG2    CG2    CD2     108.340    3.000
 BMT      CD1    CG2    CD2     111.000    3.000
 BMT      CG2    CD1    HD13    109.470    3.000
 BMT      CG2    CD1    HD12    109.470    3.000
 BMT      CG2    CD1    HD11    109.470    3.000
 BMT      HD13   CD1    HD12    109.470    3.000
 BMT      HD13   CD1    HD11    109.470    3.000
 BMT      HD12   CD1    HD11    109.470    3.000
 BMT      CG2    CD2    HD22    109.470    3.000
 BMT      CG2    CD2    HD23    109.470    3.000
 BMT      CG2    CD2    CE      109.470    3.000
 BMT      HD22   CD2    HD23    107.900    3.000
 BMT      HD22   CD2    CE      109.470    3.000
 BMT      HD23   CD2    CE      109.470    3.000
 BMT      CD2    CE     HE      120.000    3.000
 BMT      CD2    CE     CZ      120.000    3.000
 BMT      HE     CE     CZ      120.000    3.000
 BMT      CE     CZ     HZ      120.000    3.000
 BMT      CE     CZ     CH      120.000    3.000
 BMT      HZ     CZ     CH      120.000    3.000
 BMT      CZ     CH     HH3     109.470    3.000
 BMT      CZ     CH     HH2     109.470    3.000
 BMT      CZ     CH     HH1     109.470    3.000
 BMT      HH3    CH     HH2     109.470    3.000
 BMT      HH3    CH     HH1     109.470    3.000
 BMT      HH2    CH     HH1     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
 BMT      var_1    OXT    C      CA     CB        89.966   20.000   3
 BMT      var_2    C      CA     N      CN       -89.951   20.000   3
 BMT      var_3    CA     N      CN     HN1     -179.987   20.000   1
 BMT      var_4    C      CA     CB     CG2      179.957   20.000   3
 BMT      var_5    CA     CB     OG1    HG1      -60.062   20.000   1
 BMT      var_6    CA     CB     CG2    CD2      180.000   20.000   3
 BMT      var_7    CB     CG2    CD1    HD11     -60.014   20.000   3
 BMT      var_8    CB     CG2    CD2    CE      -179.955   20.000   3
 BMT      var_9    CG2    CD2    CE     CZ       120.042   20.000   1
 BMT      CONST_1  CD2    CE     CZ     CH       179.915    0.000   0
 BMT      var_10   CE     CZ     CH     HH1     -179.988   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
 BMT      chir_01  CA     N      C      CB        positiv
 BMT      chir_02  CB     CA     OG1    CG2       positiv
 BMT      chir_03  CG2    CB     CD1    CD2       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
 BMT      plan-1    N         0.020
 BMT      plan-1    CN        0.020
 BMT      plan-1    CA        0.020
 BMT      plan-1    H         0.020
 BMT      plan-2    C         0.020
 BMT      plan-2    CA        0.020
 BMT      plan-2    O         0.020
 BMT      plan-2    OXT       0.020
 BMT      plan-3    CE        0.020
 BMT      plan-3    CD2       0.020
 BMT      plan-3    CZ        0.020
 BMT      plan-3    HE        0.020
 BMT      plan-3    CH        0.020
 BMT      plan-3    HZ        0.020
# ------------------------------------------------------
