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
BTR      BTR '6-BROMO-TRYPTOPHAN                  ' peptide            26  16 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_BTR
#
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
 BTR           N      N    NH2       0.000      0.000    0.000    0.000
 BTR           HN1    H    H         0.000      0.974    0.061    0.273
 BTR           HN2    H    H         0.000     -0.282    0.336   -0.914
 BTR           CA     C    CH1       0.000     -0.994   -0.570    0.920
 BTR           HA     H    H         0.000     -1.710    0.211    1.214
 BTR           CB     C    CH2       0.000     -1.739   -1.708    0.224
 BTR           HB2    H    H         0.000     -2.477   -2.131    0.909
 BTR           HB3    H    H         0.000     -1.028   -2.484   -0.067
 BTR           CG     C    CR5       0.000     -2.436   -1.179   -1.003
 BTR           CD2    C    CR56      0.000     -3.799   -0.645   -1.068
 BTR           CE3    C    CR16      0.000     -4.808   -0.448   -0.126
 BTR           HE3    H    H         0.000     -4.648   -0.723    0.909
 BTR           CZ3    C    CR16      0.000     -6.001    0.095   -0.515
 BTR           HZ3    H    H         0.000     -6.787    0.242    0.216
 BTR           CH2    C    CR6       0.000     -6.213    0.459   -1.838
 BTR           CZ2    C    CR16      0.000     -5.227    0.277   -2.782
 BTR           HZ2    H    H         0.000     -5.402    0.561   -3.812
 BTR           CE2    C    CR56      0.000     -4.005   -0.273   -2.408
 BTR           NE1    N    NR15      0.000     -2.851   -0.573   -3.097
 BTR           HNE1   H    H         0.000     -2.704   -0.414   -4.114
 BTR           CD1    C    CR15      0.000     -1.928   -1.112   -2.243
 BTR           HD1    H    H         0.000     -0.935   -1.436   -2.525
 BTR           BR2    BR   BR        0.000     -7.873    1.206   -2.349
 BTR           C      C    C         0.000     -0.297   -1.099    2.147
 BTR           O      O    OC       -0.500      0.873   -1.533    2.062
 BTR           OXT    O    OC       -0.500     -0.889   -1.105    3.249
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
 BTR      N      n/a    CA     START
 BTR      HN1    N      .      .
 BTR      HN2    N      .      .
 BTR      CA     N      C      .
 BTR      HA     CA     .      .
 BTR      CB     CA     CG     .
 BTR      HB2    CB     .      .
 BTR      HB3    CB     .      .
 BTR      CG     CB     CD2    .
 BTR      CD2    CG     CE3    .
 BTR      CE3    CD2    CZ3    .
 BTR      HE3    CE3    .      .
 BTR      CZ3    CE3    CH2    .
 BTR      HZ3    CZ3    .      .
 BTR      CH2    CZ3    BR2    .
 BTR      CZ2    CH2    CE2    .
 BTR      HZ2    CZ2    .      .
 BTR      CE2    CZ2    NE1    .
 BTR      NE1    CE2    CD1    .
 BTR      HNE1   NE1    .      .
 BTR      CD1    NE1    HD1    .
 BTR      HD1    CD1    .      .
 BTR      BR2    CH2    .      .
 BTR      C      CA     .      END
 BTR      O      C      .      .
 BTR      OXT    C      .      .
 BTR      CG     CD1    .    ADD
 BTR      CE2    CD2    .    ADD
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
 BTR      CA     N         single      1.450    0.020
 BTR      C      CA        single      1.500    0.020
 BTR      CB     CA        single      1.524    0.020
 BTR      HA     CA        single      1.099    0.020
 BTR      O      C         deloc       1.250    0.020
 BTR      OXT    C         deloc       1.250    0.020
 BTR      CG     CB        single      1.510    0.020
 BTR      HB2    CB        single      1.092    0.020
 BTR      HB3    CB        single      1.092    0.020
 BTR      CG     CD1       double      1.387    0.020
 BTR      CD2    CG        single      1.490    0.020
 BTR      CD1    NE1       single      1.350    0.020
 BTR      HD1    CD1       single      1.083    0.020
 BTR      NE1    CE2       single      1.340    0.020
 BTR      CE2    CD2       double      1.490    0.020
 BTR      CE2    CZ2       single      1.390    0.020
 BTR      CE3    CD2       single      1.390    0.020
 BTR      CZ3    CE3       double      1.390    0.020
 BTR      HE3    CE3       single      1.083    0.020
 BTR      CH2    CZ3       single      1.390    0.020
 BTR      HZ3    CZ3       single      1.083    0.020
 BTR      BR2    CH2       single      1.890    0.020
 BTR      CZ2    CH2       double      1.390    0.020
 BTR      HZ2    CZ2       single      1.083    0.020
 BTR      HN1    N         single      1.010    0.020
 BTR      HN2    N         single      1.010    0.020
 BTR      HNE1   NE1       single      1.040    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
 BTR      HN1    N      HN2     120.000    3.000
 BTR      HN1    N      CA      120.000    3.000
 BTR      HN2    N      CA      120.000    3.000
 BTR      N      CA     HA      109.470    3.000
 BTR      N      CA     CB      109.470    3.000
 BTR      N      CA     C       109.470    3.000
 BTR      HA     CA     CB      108.340    3.000
 BTR      HA     CA     C       108.810    3.000
 BTR      CB     CA     C       109.470    3.000
 BTR      CA     CB     HB2     109.470    3.000
 BTR      CA     CB     HB3     109.470    3.000
 BTR      CA     CB     CG      109.470    3.000
 BTR      HB2    CB     HB3     107.900    3.000
 BTR      HB2    CB     CG      109.470    3.000
 BTR      HB3    CB     CG      109.470    3.000
 BTR      CB     CG     CD2     126.000    3.000
 BTR      CB     CG     CD1     126.000    3.000
 BTR      CD2    CG     CD1     108.000    3.000
 BTR      CG     CD2    CE3     126.000    3.000
 BTR      CG     CD2    CE2     108.000    3.000
 BTR      CE3    CD2    CE2     120.000    3.000
 BTR      CD2    CE3    HE3     120.000    3.000
 BTR      CD2    CE3    CZ3     120.000    3.000
 BTR      HE3    CE3    CZ3     120.000    3.000
 BTR      CE3    CZ3    HZ3     120.000    3.000
 BTR      CE3    CZ3    CH2     120.000    3.000
 BTR      HZ3    CZ3    CH2     120.000    3.000
 BTR      CZ3    CH2    CZ2     120.000    3.000
 BTR      CZ3    CH2    BR2     120.000    3.000
 BTR      CZ2    CH2    BR2     120.000    3.000
 BTR      CH2    CZ2    HZ2     120.000    3.000
 BTR      CH2    CZ2    CE2     120.000    3.000
 BTR      HZ2    CZ2    CE2     120.000    3.000
 BTR      CZ2    CE2    NE1     132.000    3.000
 BTR      CZ2    CE2    CD2     120.000    3.000
 BTR      NE1    CE2    CD2     108.000    3.000
 BTR      CE2    NE1    HNE1    126.000    3.000
 BTR      CE2    NE1    CD1     108.000    3.000
 BTR      HNE1   NE1    CD1     126.000    3.000
 BTR      NE1    CD1    HD1     126.000    3.000
 BTR      NE1    CD1    CG      108.000    3.000
 BTR      HD1    CD1    CG      126.000    3.000
 BTR      CA     C      O       118.500    3.000
 BTR      CA     C      OXT     118.500    3.000
 BTR      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
 BTR      var_1    HN2    N      CA     C        175.000   20.000   1
 BTR      var_2    N      CA     CB     CG       -59.968   20.000   3
 BTR      var_3    CA     CB     CG     CD2      -90.279   20.000   2
 BTR      CONST_1  CB     CG     CD1    NE1      180.000    0.000   0
 BTR      CONST_2  CB     CG     CD2    CE3        0.000    0.000   0
 BTR      CONST_3  CG     CD2    CE3    CZ3      180.000    0.000   0
 BTR      CONST_4  CD2    CE3    CZ3    CH2        0.000    0.000   0
 BTR      CONST_5  CE3    CZ3    CH2    BR2      180.000    0.000   0
 BTR      CONST_6  CZ3    CH2    CZ2    CE2        0.000    0.000   0
 BTR      CONST_7  CH2    CZ2    CE2    NE1      180.000    0.000   0
 BTR      CONST_8  CZ2    CE2    CD2    CG       180.000    0.000   0
 BTR      CONST_9  CZ2    CE2    NE1    CD1      180.000    0.000   0
 BTR      CONST_10 CE2    NE1    CD1    CG         0.000    0.000   0
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
 BTR      chir_01  CA     N      C      CB        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
 BTR      plan-1    N         0.020
 BTR      plan-1    CA        0.020
 BTR      plan-1    HN1       0.020
 BTR      plan-1    HN2       0.020
 BTR      plan-2    C         0.020
 BTR      plan-2    CA        0.020
 BTR      plan-2    O         0.020
 BTR      plan-2    OXT       0.020
 BTR      plan-3    CG        0.020
 BTR      plan-3    CB        0.020
 BTR      plan-3    CD1       0.020
 BTR      plan-3    CD2       0.020
 BTR      plan-3    NE1       0.020
 BTR      plan-3    HD1       0.020
 BTR      plan-3    CE2       0.020
 BTR      plan-3    HNE1      0.020
 BTR      plan-3    CZ2       0.020
 BTR      plan-3    CE3       0.020
 BTR      plan-3    CZ3       0.020
 BTR      plan-3    CH2       0.020
 BTR      plan-3    HE3       0.020
 BTR      plan-3    HZ3       0.020
 BTR      plan-3    BR2       0.020
 BTR      plan-3    HZ2       0.020
# ------------------------------------------------------
