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
BTK      BTK 'N~6~-butanoyl-L-lysine              ' peptide            34  15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_BTK
#
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
 BTK           N      N    NH2       0.000      0.000    0.000    0.000
 BTK           HN1    H    H         0.000      0.897   -0.234   -0.409
 BTK           HN2    H    H         0.000     -0.354    0.946   -0.086
 BTK           CA     C    CH1       0.000     -0.780   -1.021    0.711
 BTK           HA     H    H         0.000     -0.861   -0.748    1.772
 BTK           CB     C    CH2       0.000     -2.179   -1.111    0.098
 BTK           HB2    H    H         0.000     -2.729   -1.931    0.566
 BTK           HB3    H    H         0.000     -2.096   -1.297   -0.975
 BTK           CG     C    CH2       0.000     -2.924    0.204    0.334
 BTK           HG2    H    H         0.000     -2.373    1.022   -0.135
 BTK           HG3    H    H         0.000     -3.006    0.388    1.407
 BTK           CD     C    CH2       0.000     -4.324    0.114   -0.278
 BTK           HD2    H    H         0.000     -4.873   -0.706    0.191
 BTK           HD3    H    H         0.000     -4.240   -0.072   -1.351
 BTK           CE     C    CH2       0.000     -5.069    1.429   -0.043
 BTK           HE2    H    H         0.000     -4.518    2.248   -0.511
 BTK           HE3    H    H         0.000     -5.152    1.614    1.030
 BTK           NZ     N    NH1       0.000     -6.409    1.343   -0.629
 BTK           HNZ    H    H         0.000     -6.702    0.497   -1.098
 BTK           CAN    C    C         0.000     -7.251    2.392   -0.542
 BTK           OAD    O    O         0.000     -6.900    3.407    0.020
 BTK           CAJ    C    CH2       0.000     -8.629    2.303   -1.145
 BTK           HAJ    H    H         0.000     -9.179    1.483   -0.677
 BTK           HAJA   H    H         0.000     -8.545    2.117   -2.218
 BTK           CAF    C    CH2       0.000     -9.375    3.619   -0.910
 BTK           HAF    H    H         0.000     -8.824    4.437   -1.378
 BTK           HAFA   H    H         0.000     -9.457    3.803    0.163
 BTK           CAA    C    CH3       0.000    -10.774    3.528   -1.522
 BTK           HAAB   H    H         0.000    -10.696    3.350   -2.565
 BTK           HAAA   H    H         0.000    -11.310    2.733   -1.070
 BTK           HAA    H    H         0.000    -11.294    4.438   -1.361
 BTK           C      C    C         0.000     -0.091   -2.356    0.587
 BTK           O      O    OC       -0.500      0.742   -2.547   -0.326
 BTK           OXT    O    OC       -0.500     -0.356   -3.274    1.394
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
 BTK      N      n/a    CA     START
 BTK      HN1    N      .      .
 BTK      HN2    N      .      .
 BTK      CA     N      C      .
 BTK      HA     CA     .      .
 BTK      CB     CA     CG     .
 BTK      HB2    CB     .      .
 BTK      HB3    CB     .      .
 BTK      CG     CB     CD     .
 BTK      HG2    CG     .      .
 BTK      HG3    CG     .      .
 BTK      CD     CG     CE     .
 BTK      HD2    CD     .      .
 BTK      HD3    CD     .      .
 BTK      CE     CD     NZ     .
 BTK      HE2    CE     .      .
 BTK      HE3    CE     .      .
 BTK      NZ     CE     CAN    .
 BTK      HNZ    NZ     .      .
 BTK      CAN    NZ     CAJ    .
 BTK      OAD    CAN    .      .
 BTK      CAJ    CAN    CAF    .
 BTK      HAJ    CAJ    .      .
 BTK      HAJA   CAJ    .      .
 BTK      CAF    CAJ    CAA    .
 BTK      HAF    CAF    .      .
 BTK      HAFA   CAF    .      .
 BTK      CAA    CAF    HAA    .
 BTK      HAAB   CAA    .      .
 BTK      HAAA   CAA    .      .
 BTK      HAA    CAA    .      .
 BTK      C      CA     .      END
 BTK      O      C      .      .
 BTK      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
 BTK      O      C         deloc       1.250    0.020
 BTK      C      CA        single      1.500    0.020
 BTK      OXT    C         deloc       1.250    0.020
 BTK      CA     N         single      1.450    0.020
 BTK      CB     CA        single      1.524    0.020
 BTK      HA     CA        single      1.099    0.020
 BTK      CG     CB        single      1.524    0.020
 BTK      HB2    CB        single      1.092    0.020
 BTK      HB3    CB        single      1.092    0.020
 BTK      CE     CD        single      1.524    0.020
 BTK      CD     CG        single      1.524    0.020
 BTK      HD2    CD        single      1.092    0.020
 BTK      HD3    CD        single      1.092    0.020
 BTK      NZ     CE        single      1.450    0.020
 BTK      HE2    CE        single      1.092    0.020
 BTK      HE3    CE        single      1.092    0.020
 BTK      HG2    CG        single      1.092    0.020
 BTK      HG3    CG        single      1.092    0.020
 BTK      CAN    NZ        single      1.330    0.020
 BTK      CAA    CAF       single      1.513    0.020
 BTK      HAA    CAA       single      1.059    0.020
 BTK      HAAA   CAA       single      1.059    0.020
 BTK      HAAB   CAA       single      1.059    0.020
 BTK      OAD    CAN       double      1.220    0.020
 BTK      CAF    CAJ       single      1.524    0.020
 BTK      HAF    CAF       single      1.092    0.020
 BTK      HAFA   CAF       single      1.092    0.020
 BTK      CAJ    CAN       single      1.510    0.020
 BTK      HAJ    CAJ       single      1.092    0.020
 BTK      HAJA   CAJ       single      1.092    0.020
 BTK      HN1    N         single      1.010    0.020
 BTK      HN2    N         single      1.010    0.020
 BTK      HNZ    NZ        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
 BTK      HN1    N      HN2     120.000    3.000
 BTK      HN1    N      CA      120.000    3.000
 BTK      HN2    N      CA      120.000    3.000
 BTK      N      CA     HA      109.470    3.000
 BTK      N      CA     CB      109.470    3.000
 BTK      N      CA     C       109.470    3.000
 BTK      HA     CA     CB      108.340    3.000
 BTK      HA     CA     C       108.810    3.000
 BTK      CB     CA     C       109.470    3.000
 BTK      CA     CB     HB2     109.470    3.000
 BTK      CA     CB     HB3     109.470    3.000
 BTK      CA     CB     CG      111.000    3.000
 BTK      HB2    CB     HB3     107.900    3.000
 BTK      HB2    CB     CG      109.470    3.000
 BTK      HB3    CB     CG      109.470    3.000
 BTK      CB     CG     HG2     109.470    3.000
 BTK      CB     CG     HG3     109.470    3.000
 BTK      CB     CG     CD      111.000    3.000
 BTK      HG2    CG     HG3     107.900    3.000
 BTK      HG2    CG     CD      109.470    3.000
 BTK      HG3    CG     CD      109.470    3.000
 BTK      CG     CD     HD2     109.470    3.000
 BTK      CG     CD     HD3     109.470    3.000
 BTK      CG     CD     CE      111.000    3.000
 BTK      HD2    CD     HD3     107.900    3.000
 BTK      HD2    CD     CE      109.470    3.000
 BTK      HD3    CD     CE      109.470    3.000
 BTK      CD     CE     HE2     109.470    3.000
 BTK      CD     CE     HE3     109.470    3.000
 BTK      CD     CE     NZ      112.000    3.000
 BTK      HE2    CE     HE3     107.900    3.000
 BTK      HE2    CE     NZ      109.470    3.000
 BTK      HE3    CE     NZ      109.470    3.000
 BTK      CE     NZ     HNZ     118.500    3.000
 BTK      CE     NZ     CAN     121.500    3.000
 BTK      HNZ    NZ     CAN     120.000    3.000
 BTK      NZ     CAN    OAD     123.000    3.000
 BTK      NZ     CAN    CAJ     116.500    3.000
 BTK      OAD    CAN    CAJ     120.500    3.000
 BTK      CAN    CAJ    HAJ     109.470    3.000
 BTK      CAN    CAJ    HAJA    109.470    3.000
 BTK      CAN    CAJ    CAF     109.470    3.000
 BTK      HAJ    CAJ    HAJA    107.900    3.000
 BTK      HAJ    CAJ    CAF     109.470    3.000
 BTK      HAJA   CAJ    CAF     109.470    3.000
 BTK      CAJ    CAF    HAF     109.470    3.000
 BTK      CAJ    CAF    HAFA    109.470    3.000
 BTK      CAJ    CAF    CAA     111.000    3.000
 BTK      HAF    CAF    HAFA    107.900    3.000
 BTK      HAF    CAF    CAA     109.470    3.000
 BTK      HAFA   CAF    CAA     109.470    3.000
 BTK      CAF    CAA    HAAB    109.470    3.000
 BTK      CAF    CAA    HAAA    109.470    3.000
 BTK      CAF    CAA    HAA     109.470    3.000
 BTK      HAAB   CAA    HAAA    109.470    3.000
 BTK      HAAB   CAA    HAA     109.470    3.000
 BTK      HAAA   CAA    HAA     109.470    3.000
 BTK      CA     C      O       118.500    3.000
 BTK      CA     C      OXT     118.500    3.000
 BTK      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
 BTK      var_1    HN2    N      CA     C        175.000   20.000   1
 BTK      var_2    N      CA     CB     CG       -64.983   20.000   3
 BTK      var_3    CA     CB     CG     CD      -179.965   20.000   3
 BTK      var_4    CB     CG     CD     CE       180.000   20.000   3
 BTK      var_5    CG     CD     CE     NZ       179.973   20.000   3
 BTK      var_6    CD     CE     NZ     CAN      179.958   20.000   3
 BTK      CONST_1  CE     NZ     CAN    CAJ      180.000    0.000   0
 BTK      var_7    NZ     CAN    CAJ    CAF     -179.958   20.000   3
 BTK      var_8    CAN    CAJ    CAF    CAA      179.994   20.000   3
 BTK      var_9    CAJ    CAF    CAA    HAA      179.952   20.000   3
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
 BTK      chir_01  CA     C      N      CB        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
 BTK      plan-1    C         0.020
 BTK      plan-1    O         0.020
 BTK      plan-1    CA        0.020
 BTK      plan-1    OXT       0.020
 BTK      plan-2    N         0.020
 BTK      plan-2    CA        0.020
 BTK      plan-2    HN1       0.020
 BTK      plan-2    HN2       0.020
 BTK      plan-3    NZ        0.020
 BTK      plan-3    CE        0.020
 BTK      plan-3    CAN       0.020
 BTK      plan-3    HNZ       0.020
 BTK      plan-4    CAN       0.020
 BTK      plan-4    NZ        0.020
 BTK      plan-4    OAD       0.020
 BTK      plan-4    CAJ       0.020
 BTK      plan-4    HNZ       0.020
# ------------------------------------------------------
