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
TBM      TBM '4-METHYL-4-[(E)-2-BUTENYL]-4,N-DIMET' non-polymer        35  15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TBM
#
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
 TBM           OXT    O    OC       -0.500      0.000    0.000    0.000
 TBM           C      C    C         0.000     -0.697   -0.984    0.333
 TBM           O      O    OC       -0.500     -0.332   -2.140    0.024
 TBM           CA     C    CH1       0.000     -1.975   -0.777    1.103
 TBM           HA     H    H         0.000     -2.304   -1.734    1.532
 TBM           N      N    NT        0.000     -1.743    0.189    2.184
 TBM           CN     C    CH3       0.000     -0.374   -0.037    2.666
 TBM           HCN3   H    H         0.000     -0.231   -1.069    2.852
 TBM           HCN2   H    H         0.000      0.317    0.288    1.931
 TBM           HCN1   H    H         0.000     -0.220    0.508    3.561
 TBM           CT     C    CH3       0.000     -2.644   -0.183    3.283
 TBM           HCT3   H    H         0.000     -3.634   -0.264    2.915
 TBM           HCT2   H    H         0.000     -2.341   -1.113    3.688
 TBM           HCT1   H    H         0.000     -2.606    0.560    4.037
 TBM           CB     C    CH1       0.000     -3.057   -0.242    0.163
 TBM           HB     H    H         0.000     -3.193   -0.940   -0.675
 TBM           OG1    O    OH1       0.000     -2.661    1.034   -0.340
 TBM           HG1    H    H         0.000     -2.473    1.627    0.400
 TBM           CG2    C    CH1       0.000     -4.374   -0.103    0.929
 TBM           HG2    H    H         0.000     -4.238    0.595    1.767
 TBM           CD1    C    CH3       0.000     -4.798   -1.470    1.467
 TBM           HD13   H    H         0.000     -4.049   -1.842    2.119
 TBM           HD12   H    H         0.000     -5.710   -1.375    1.997
 TBM           HD11   H    H         0.000     -4.928   -2.144    0.660
 TBM           CD2    C    CH2       0.000     -5.455    0.433   -0.011
 TBM           HD22   H    H         0.000     -5.589   -0.261   -0.844
 TBM           HD23   H    H         0.000     -5.152    1.408   -0.396
 TBM           CE     C    C1        0.000     -6.753    0.570    0.744
 TBM           HE     H    H         0.000     -7.207   -0.296    1.197
 TBM           CZ     C    C1        0.000     -7.329    1.741    0.848
 TBM           HZ     H    H         0.000     -6.875    2.607    0.395
 TBM           CH     C    CH3       0.000     -8.627    1.878    1.602
 TBM           HH3    H    H         0.000     -9.364    1.270    1.147
 TBM           HH2    H    H         0.000     -8.485    1.572    2.605
 TBM           HH1    H    H         0.000     -8.941    2.889    1.581
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
 TBM      OXT    n/a    C      START
 TBM      C      OXT    CA     .
 TBM      O      C      .      .
 TBM      CA     C      CB     .
 TBM      HA     CA     .      .
 TBM      N      CA     CT     .
 TBM      CN     N      HCN1   .
 TBM      HCN3   CN     .      .
 TBM      HCN2   CN     .      .
 TBM      HCN1   CN     .      .
 TBM      CT     N      HCT1   .
 TBM      HCT3   CT     .      .
 TBM      HCT2   CT     .      .
 TBM      HCT1   CT     .      .
 TBM      CB     CA     CG2    .
 TBM      HB     CB     .      .
 TBM      OG1    CB     HG1    .
 TBM      HG1    OG1    .      .
 TBM      CG2    CB     CD2    .
 TBM      HG2    CG2    .      .
 TBM      CD1    CG2    HD11   .
 TBM      HD13   CD1    .      .
 TBM      HD12   CD1    .      .
 TBM      HD11   CD1    .      .
 TBM      CD2    CG2    CE     .
 TBM      HD22   CD2    .      .
 TBM      HD23   CD2    .      .
 TBM      CE     CD2    CZ     .
 TBM      HE     CE     .      .
 TBM      CZ     CE     CH     .
 TBM      HZ     CZ     .      .
 TBM      CH     CZ     HH1    .
 TBM      HH3    CH     .      .
 TBM      HH2    CH     .      .
 TBM      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
 TBM      CT     N         single      1.469    0.020
 TBM      CN     N         single      1.469    0.020
 TBM      N      CA        single      1.469    0.020
 TBM      HCT1   CT        single      1.059    0.020
 TBM      HCT2   CT        single      1.059    0.020
 TBM      HCT3   CT        single      1.059    0.020
 TBM      HCN1   CN        single      1.059    0.020
 TBM      HCN2   CN        single      1.059    0.020
 TBM      HCN3   CN        single      1.059    0.020
 TBM      CA     C         single      1.500    0.020
 TBM      CB     CA        single      1.524    0.020
 TBM      HA     CA        single      1.099    0.020
 TBM      O      C         deloc       1.250    0.020
 TBM      C      OXT       deloc       1.250    0.020
 TBM      OG1    CB        single      1.432    0.020
 TBM      CG2    CB        single      1.524    0.020
 TBM      HB     CB        single      1.099    0.020
 TBM      HG1    OG1       single      0.967    0.020
 TBM      CD1    CG2       single      1.524    0.020
 TBM      CD2    CG2       single      1.524    0.020
 TBM      HG2    CG2       single      1.099    0.020
 TBM      HD11   CD1       single      1.059    0.020
 TBM      HD12   CD1       single      1.059    0.020
 TBM      HD13   CD1       single      1.059    0.020
 TBM      CE     CD2       single      1.510    0.020
 TBM      HD22   CD2       single      1.092    0.020
 TBM      HD23   CD2       single      1.092    0.020
 TBM      CZ     CE        double      1.330    0.020
 TBM      HE     CE        single      1.077    0.020
 TBM      CH     CZ        single      1.510    0.020
 TBM      HZ     CZ        single      1.077    0.020
 TBM      HH1    CH        single      1.059    0.020
 TBM      HH2    CH        single      1.059    0.020
 TBM      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
 TBM      OXT    C      O       123.000    3.000
 TBM      OXT    C      CA      118.500    3.000
 TBM      O      C      CA      118.500    3.000
 TBM      C      CA     HA      108.810    3.000
 TBM      C      CA     N       109.500    3.000
 TBM      C      CA     CB      109.470    3.000
 TBM      HA     CA     N       109.500    3.000
 TBM      HA     CA     CB      108.340    3.000
 TBM      N      CA     CB      109.500    3.000
 TBM      CA     N      CN      109.470    3.000
 TBM      CA     N      CT      109.470    3.000
 TBM      CN     N      CT      109.470    3.000
 TBM      N      CN     HCN3    109.470    3.000
 TBM      N      CN     HCN2    109.470    3.000
 TBM      N      CN     HCN1    109.470    3.000
 TBM      HCN3   CN     HCN2    109.470    3.000
 TBM      HCN3   CN     HCN1    109.470    3.000
 TBM      HCN2   CN     HCN1    109.470    3.000
 TBM      N      CT     HCT3    109.470    3.000
 TBM      N      CT     HCT2    109.470    3.000
 TBM      N      CT     HCT1    109.470    3.000
 TBM      HCT3   CT     HCT2    109.470    3.000
 TBM      HCT3   CT     HCT1    109.470    3.000
 TBM      HCT2   CT     HCT1    109.470    3.000
 TBM      CA     CB     HB      108.340    3.000
 TBM      CA     CB     OG1     109.470    3.000
 TBM      CA     CB     CG2     111.000    3.000
 TBM      HB     CB     OG1     109.470    3.000
 TBM      HB     CB     CG2     108.340    3.000
 TBM      OG1    CB     CG2     109.470    3.000
 TBM      CB     OG1    HG1     109.470    3.000
 TBM      CB     CG2    HG2     108.340    3.000
 TBM      CB     CG2    CD1     111.000    3.000
 TBM      CB     CG2    CD2     111.000    3.000
 TBM      HG2    CG2    CD1     108.340    3.000
 TBM      HG2    CG2    CD2     108.340    3.000
 TBM      CD1    CG2    CD2     111.000    3.000
 TBM      CG2    CD1    HD13    109.470    3.000
 TBM      CG2    CD1    HD12    109.470    3.000
 TBM      CG2    CD1    HD11    109.470    3.000
 TBM      HD13   CD1    HD12    109.470    3.000
 TBM      HD13   CD1    HD11    109.470    3.000
 TBM      HD12   CD1    HD11    109.470    3.000
 TBM      CG2    CD2    HD22    109.470    3.000
 TBM      CG2    CD2    HD23    109.470    3.000
 TBM      CG2    CD2    CE      109.470    3.000
 TBM      HD22   CD2    HD23    107.900    3.000
 TBM      HD22   CD2    CE      109.470    3.000
 TBM      HD23   CD2    CE      109.470    3.000
 TBM      CD2    CE     HE      120.000    3.000
 TBM      CD2    CE     CZ      120.000    3.000
 TBM      HE     CE     CZ      120.000    3.000
 TBM      CE     CZ     HZ      120.000    3.000
 TBM      CE     CZ     CH      120.000    3.000
 TBM      HZ     CZ     CH      120.000    3.000
 TBM      CZ     CH     HH3     109.470    3.000
 TBM      CZ     CH     HH2     109.470    3.000
 TBM      CZ     CH     HH1     109.470    3.000
 TBM      HH3    CH     HH2     109.470    3.000
 TBM      HH3    CH     HH1     109.470    3.000
 TBM      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
 TBM      var_1    OXT    C      CA     CB        74.970   20.000   3
 TBM      var_2    C      CA     N      CT      -148.778   20.000   1
 TBM      var_3    CA     N      CN     HCN1    -169.507   20.000   1
 TBM      var_4    CA     N      CT     HCT1    -172.556   20.000   1
 TBM      var_5    C      CA     CB     CG2      176.992   20.000   3
 TBM      var_6    CA     CB     OG1    HG1      -55.438   20.000   1
 TBM      var_7    CA     CB     CG2    CD2      180.000   20.000   3
 TBM      var_8    CB     CG2    CD1    HD11     -59.936   20.000   3
 TBM      var_9    CB     CG2    CD2    CE       179.995   20.000   3
 TBM      var_10   CG2    CD2    CE     CZ       120.014   20.000   1
 TBM      CONST_1  CD2    CE     CZ     CH       179.963    0.000   0
 TBM      var_11   CE     CZ     CH     HH1      180.000   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
 TBM      chir_01  N      CT     CN     CA        negativ
 TBM      chir_02  CA     N      C      CB        positiv
 TBM      chir_03  CB     CA     OG1    CG2       positiv
 TBM      chir_04  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
 TBM      plan-1    C         0.020
 TBM      plan-1    CA        0.020
 TBM      plan-1    O         0.020
 TBM      plan-1    OXT       0.020
 TBM      plan-2    CE        0.020
 TBM      plan-2    CD2       0.020
 TBM      plan-2    CZ        0.020
 TBM      plan-2    HE        0.020
 TBM      plan-2    CH        0.020
 TBM      plan-2    HZ        0.020
# ------------------------------------------------------
