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
BSC      BSC '(S)-2-AMINO-4-(AMINO-BUTYLHYDROSULFI' non-polymer        33  14 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_BSC
#
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
 BSC           OXT    O    OC       -0.500      0.000    0.000    0.000
 BSC           C      C    C         0.000     -0.658   -0.891    0.581
 BSC           O      O    OC       -0.500     -0.193   -1.450    1.599
 BSC           CA     C    CH1       0.000     -2.013   -1.291    0.054
 BSC           HA     H    H         0.000     -1.985   -1.318   -1.044
 BSC           N      N    NH2       0.000     -2.365   -2.621    0.569
 BSC           HN2    H    H         0.000     -2.539   -3.388   -0.070
 BSC           HN1    H    H         0.000     -2.436   -2.780    1.567
 BSC           CB     C    CH2       0.000     -3.059   -0.272    0.513
 BSC           HB1    H    H         0.000     -2.751    0.729    0.208
 BSC           HB2    H    H         0.000     -3.149   -0.308    1.601
 BSC           CAH    C    CH2       0.000     -4.410   -0.609   -0.123
 BSC           HAH1   H    H         0.000     -4.716   -1.611    0.183
 BSC           HAH2   H    H         0.000     -4.318   -0.573   -1.210
 BSC           SAF    S    S         0.000     -5.647    0.595    0.420
 BSC           HSAF   H    H         0.000     -4.759    1.193    1.119
 BSC           OAG    O    O         0.000     -6.399    0.356    1.581
 BSC           NAA    N    NH2       0.000     -5.907    2.060   -0.503
 BSC           HAA2   H    H         0.000     -5.743    2.988   -0.096
 BSC           HAA1   H    H         0.000     -6.231    2.031   -1.477
 BSC           CAE    C    CH2       0.000     -6.905   -0.251   -0.569
 BSC           HAE1   H    H         0.000     -6.933   -1.308   -0.294
 BSC           HAE2   H    H         0.000     -6.657   -0.159   -1.628
 BSC           CAD    C    CH2       0.000     -8.273    0.383   -0.307
 BSC           HAD1   H    H         0.000     -8.215    1.458   -0.487
 BSC           HAD2   H    H         0.000     -8.563    0.204    0.730
 BSC           CAC    C    CH2       0.000     -9.310   -0.238   -1.244
 BSC           HAC1   H    H         0.000     -9.367   -1.313   -1.062
 BSC           HAC2   H    H         0.000     -9.017   -0.060   -2.280
 BSC           CAB    C    CH3       0.000    -10.678    0.397   -0.982
 BSC           HAB3   H    H         0.000    -10.625    1.442   -1.157
 BSC           HAB2   H    H         0.000    -11.399   -0.030   -1.631
 BSC           HAB1   H    H         0.000    -10.965    0.224    0.023
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
 BSC      OXT    n/a    C      START
 BSC      C      OXT    CA     .
 BSC      O      C      .      .
 BSC      CA     C      CB     .
 BSC      HA     CA     .      .
 BSC      N      CA     HN1    .
 BSC      HN2    N      .      .
 BSC      HN1    N      .      .
 BSC      CB     CA     CAH    .
 BSC      HB1    CB     .      .
 BSC      HB2    CB     .      .
 BSC      CAH    CB     SAF    .
 BSC      HAH1   CAH    .      .
 BSC      HAH2   CAH    .      .
 BSC      SAF    CAH    CAE    .
 BSC      HSAF   SAF    .      .
 BSC      OAG    SAF    .      .
 BSC      NAA    SAF    HAA1   .
 BSC      HAA2   NAA    .      .
 BSC      HAA1   NAA    .      .
 BSC      CAE    SAF    CAD    .
 BSC      HAE1   CAE    .      .
 BSC      HAE2   CAE    .      .
 BSC      CAD    CAE    CAC    .
 BSC      HAD1   CAD    .      .
 BSC      HAD2   CAD    .      .
 BSC      CAC    CAD    CAB    .
 BSC      HAC1   CAC    .      .
 BSC      HAC2   CAC    .      .
 BSC      CAB    CAC    HAB1   .
 BSC      HAB3   CAB    .      .
 BSC      HAB2   CAB    .      .
 BSC      HAB1   CAB    .      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
 BSC      CAB    CAC       single      1.513    0.020
 BSC      HAB1   CAB       single      1.059    0.020
 BSC      HAB2   CAB       single      1.059    0.020
 BSC      HAB3   CAB       single      1.059    0.020
 BSC      CAC    CAD       single      1.524    0.020
 BSC      HAC1   CAC       single      1.092    0.020
 BSC      HAC2   CAC       single      1.092    0.020
 BSC      CAD    CAE       single      1.524    0.020
 BSC      HAD1   CAD       single      1.092    0.020
 BSC      HAD2   CAD       single      1.092    0.020
 BSC      CAE    SAF       single      1.810    0.020
 BSC      HAE1   CAE       single      1.092    0.020
 BSC      HAE2   CAE       single      1.092    0.020
 BSC      NAA    SAF       single      1.645    0.020
 BSC      OAG    SAF       double      1.436    0.020
 BSC      SAF    CAH       single      1.810    0.020
 BSC      HSAF   SAF       single      1.278    0.020
 BSC      HAA1   NAA       single      1.010    0.020
 BSC      HAA2   NAA       single      1.010    0.020
 BSC      CAH    CB        single      1.524    0.020
 BSC      HAH1   CAH       single      1.092    0.020
 BSC      HAH2   CAH       single      1.092    0.020
 BSC      CB     CA        single      1.524    0.020
 BSC      HB1    CB        single      1.092    0.020
 BSC      HB2    CB        single      1.092    0.020
 BSC      CA     C         single      1.500    0.020
 BSC      N      CA        single      1.450    0.020
 BSC      HA     CA        single      1.099    0.020
 BSC      O      C         deloc       1.250    0.020
 BSC      C      OXT       deloc       1.250    0.020
 BSC      HN1    N         single      1.010    0.020
 BSC      HN2    N         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
 BSC      OXT    C      O       123.000    3.000
 BSC      OXT    C      CA      118.500    3.000
 BSC      O      C      CA      118.500    3.000
 BSC      C      CA     HA      108.810    3.000
 BSC      C      CA     N       109.470    3.000
 BSC      C      CA     CB      109.470    3.000
 BSC      HA     CA     N       109.470    3.000
 BSC      HA     CA     CB      108.340    3.000
 BSC      N      CA     CB      109.470    3.000
 BSC      CA     N      HN2     120.000    3.000
 BSC      CA     N      HN1     120.000    3.000
 BSC      HN2    N      HN1     120.000    3.000
 BSC      CA     CB     HB1     109.470    3.000
 BSC      CA     CB     HB2     109.470    3.000
 BSC      CA     CB     CAH     111.000    3.000
 BSC      HB1    CB     HB2     107.900    3.000
 BSC      HB1    CB     CAH     109.470    3.000
 BSC      HB2    CB     CAH     109.470    3.000
 BSC      CB     CAH    HAH1    109.470    3.000
 BSC      CB     CAH    HAH2    109.470    3.000
 BSC      CB     CAH    SAF     112.500    3.000
 BSC      HAH1   CAH    HAH2    107.900    3.000
 BSC      HAH1   CAH    SAF     109.470    3.000
 BSC      HAH2   CAH    SAF     109.470    3.000
 BSC      CAH    SAF    HSAF     90.000    3.000
 BSC      CAH    SAF    OAG      90.000    3.000
 BSC      CAH    SAF    NAA      90.000    3.000
 BSC      CAH    SAF    CAE      90.000    3.000
 BSC      HSAF   SAF    OAG      90.000    3.000
 BSC      HSAF   SAF    NAA      90.000    3.000
 BSC      OAG    SAF    NAA      90.000    3.000
 BSC      HSAF   SAF    CAE     180.000    3.000
 BSC      OAG    SAF    CAE      90.000    3.000
 BSC      NAA    SAF    CAE      90.000    3.000
 BSC      SAF    NAA    HAA2    120.000    3.000
 BSC      SAF    NAA    HAA1    120.000    3.000
 BSC      HAA2   NAA    HAA1    120.000    3.000
 BSC      SAF    CAE    HAE1    109.470    3.000
 BSC      SAF    CAE    HAE2    109.470    3.000
 BSC      SAF    CAE    CAD     112.500    3.000
 BSC      HAE1   CAE    HAE2    107.900    3.000
 BSC      HAE1   CAE    CAD     109.470    3.000
 BSC      HAE2   CAE    CAD     109.470    3.000
 BSC      CAE    CAD    HAD1    109.470    3.000
 BSC      CAE    CAD    HAD2    109.470    3.000
 BSC      CAE    CAD    CAC     111.000    3.000
 BSC      HAD1   CAD    HAD2    107.900    3.000
 BSC      HAD1   CAD    CAC     109.470    3.000
 BSC      HAD2   CAD    CAC     109.470    3.000
 BSC      CAD    CAC    HAC1    109.470    3.000
 BSC      CAD    CAC    HAC2    109.470    3.000
 BSC      CAD    CAC    CAB     111.000    3.000
 BSC      HAC1   CAC    HAC2    107.900    3.000
 BSC      HAC1   CAC    CAB     109.470    3.000
 BSC      HAC2   CAC    CAB     109.470    3.000
 BSC      CAC    CAB    HAB3    109.470    3.000
 BSC      CAC    CAB    HAB2    109.470    3.000
 BSC      CAC    CAB    HAB1    109.470    3.000
 BSC      HAB3   CAB    HAB2    109.470    3.000
 BSC      HAB3   CAB    HAB1    109.470    3.000
 BSC      HAB2   CAB    HAB1    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
 BSC      var_1    OXT    C      CA     CB       -80.047   20.000   3
 BSC      var_2    C      CA     N      HN1       59.986   20.000   1
 BSC      var_3    C      CA     CB     CAH      175.027   20.000   3
 BSC      var_4    CA     CB     CAH    SAF     -179.991   20.000   3
 BSC      var_5    CB     CAH    SAF    CAE     -179.985   20.000   3
 BSC      var_6    CAH    SAF    NAA    HAA1      61.760   20.000   1
 BSC      var_7    CAH    SAF    CAE    CAD      174.379   20.000   3
 BSC      var_8    SAF    CAE    CAD    CAC      174.408   20.000   3
 BSC      var_9    CAE    CAD    CAC    CAB     -179.944   20.000   3
 BSC      var_10   CAD    CAC    CAB    HAB1     -60.061   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
 BSC      chir_01  SAF    CAE    NAA    OAG       negativ
 BSC      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
 BSC      plan-1    NAA       0.020
 BSC      plan-1    SAF       0.020
 BSC      plan-1    HAA1      0.020
 BSC      plan-1    HAA2      0.020
 BSC      plan-2    C         0.020
 BSC      plan-2    CA        0.020
 BSC      plan-2    O         0.020
 BSC      plan-2    OXT       0.020
 BSC      plan-3    N         0.020
 BSC      plan-3    CA        0.020
 BSC      plan-3    HN1       0.020
 BSC      plan-3    HN2       0.020
# ------------------------------------------------------
