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
PYB      PYB '4-AMINO-(1-METHYLPYRROLE)-2-CARBOXYL' non-polymer        17  10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PYB
#
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
 PYB           OXT    O    OC       -0.500      0.000    0.000    0.000
 PYB           C      C    C         0.000     -0.652    0.167    1.054
 PYB           O      O    OC       -0.500     -0.067    0.470    2.118
 PYB           CG1    C    CR5       0.000     -2.061   -0.027    0.888
 PYB           CB1    C    CR15      0.000     -2.811    0.199   -0.245
 PYB           HB1    H    H         0.000     -2.442    0.563   -1.196
 PYB           NG2    N    NR5       0.000     -2.905   -0.481    1.867
 PYB           CD     C    CH3       0.000     -2.523   -0.838    3.216
 PYB           HD3    H    H         0.000     -2.993   -0.177    3.892
 PYB           HD2    H    H         0.000     -2.830   -1.829    3.409
 PYB           HD1    H    H         0.000     -1.474   -0.761    3.307
 PYB           CB     C    CR15      0.000     -4.183   -0.550    1.375
 PYB           HB     H    H         0.000     -5.059   -0.876    1.921
 PYB           CA     C    CR5       0.000     -4.153   -0.132    0.063
 PYB           N      N    NH2       0.000     -5.211   -0.056   -0.770
 PYB           HN2    H    H         0.000     -5.094   -0.259   -1.751
 PYB           H      H    H         0.000     -6.117    0.205   -0.410
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
 PYB      OXT    n/a    C      START
 PYB      C      OXT    CG1    .
 PYB      O      C      .      .
 PYB      CG1    C      NG2    .
 PYB      CB1    CG1    HB1    .
 PYB      HB1    CB1    .      .
 PYB      NG2    CG1    CB     .
 PYB      CD     NG2    HD1    .
 PYB      HD3    CD     .      .
 PYB      HD2    CD     .      .
 PYB      HD1    CD     .      .
 PYB      CB     NG2    CA     .
 PYB      HB     CB     .      .
 PYB      CA     CB     N      .
 PYB      N      CA     H      .
 PYB      HN2    N      .      .
 PYB      H      N      .      END
 PYB      CA     CB1    .    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
 PYB      N      CA        single      1.355    0.020
 PYB      H      N         single      1.010    0.020
 PYB      HN2    N         single      1.010    0.020
 PYB      CA     CB1       single      1.387    0.020
 PYB      CA     CB        double      1.387    0.020
 PYB      CB1    CG1       double      1.387    0.020
 PYB      HB1    CB1       single      1.083    0.020
 PYB      CB     NG2       single      1.337    0.020
 PYB      HB     CB        single      1.083    0.020
 PYB      NG2    CG1       single      1.337    0.020
 PYB      CG1    C         single      1.490    0.020
 PYB      CD     NG2       single      1.485    0.020
 PYB      HD1    CD        single      1.059    0.020
 PYB      HD2    CD        single      1.059    0.020
 PYB      HD3    CD        single      1.059    0.020
 PYB      O      C         deloc       1.250    0.020
 PYB      C      OXT       deloc       1.250    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
 PYB      OXT    C      O       123.000    3.000
 PYB      OXT    C      CG1     120.000    3.000
 PYB      O      C      CG1     120.000    3.000
 PYB      C      CG1    CB1     126.000    3.000
 PYB      C      CG1    NG2     126.000    3.000
 PYB      CB1    CG1    NG2     108.000    3.000
 PYB      CG1    CB1    HB1     126.000    3.000
 PYB      CG1    CB1    CA      108.000    3.000
 PYB      HB1    CB1    CA      126.000    3.000
 PYB      CG1    NG2    CD      126.000    3.000
 PYB      CG1    NG2    CB      108.000    3.000
 PYB      CD     NG2    CB      126.000    3.000
 PYB      NG2    CD     HD3     109.470    3.000
 PYB      NG2    CD     HD2     109.470    3.000
 PYB      NG2    CD     HD1     109.470    3.000
 PYB      HD3    CD     HD2     109.470    3.000
 PYB      HD3    CD     HD1     109.470    3.000
 PYB      HD2    CD     HD1     109.470    3.000
 PYB      NG2    CB     HB      126.000    3.000
 PYB      NG2    CB     CA      108.000    3.000
 PYB      HB     CB     CA      126.000    3.000
 PYB      CB     CA     N       108.000    3.000
 PYB      CB     CA     CB1     108.000    3.000
 PYB      N      CA     CB1     108.000    3.000
 PYB      CA     N      HN2     120.000    3.000
 PYB      CA     N      H       120.000    3.000
 PYB      HN2    N      H       120.000    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
 PYB      var_1    OXT    C      CG1    NG2      149.941   20.000   1
 PYB      CONST_1  C      CG1    CB1    CA       180.000    0.000   0
 PYB      CONST_2  C      CG1    NG2    CB       180.000    0.000   0
 PYB      var_2    CG1    NG2    CD     HD1       -4.204   20.000   1
 PYB      CONST_3  CG1    NG2    CB     CA         0.000    0.000   0
 PYB      CONST_4  NG2    CB     CA     N        180.000    0.000   0
 PYB      CONST_5  CB     CA     CB1    CG1        0.000    0.000   0
 PYB      CONST_6  CB     CA     N      H         34.944    0.000   0
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
 PYB      plan-1    N         0.020
 PYB      plan-1    CA        0.020
 PYB      plan-1    H         0.020
 PYB      plan-1    HN2       0.020
 PYB      plan-2    CA        0.020
 PYB      plan-2    N         0.020
 PYB      plan-2    CB1       0.020
 PYB      plan-2    CB        0.020
 PYB      plan-2    CG1       0.020
 PYB      plan-2    NG2       0.020
 PYB      plan-2    HB1       0.020
 PYB      plan-2    HB        0.020
 PYB      plan-2    C         0.020
 PYB      plan-2    CD        0.020
 PYB      plan-2    HN2       0.020
 PYB      plan-2    H         0.020
 PYB      plan-3    C         0.020
 PYB      plan-3    CG1       0.020
 PYB      plan-3    O         0.020
 PYB      plan-3    OXT       0.020
# ------------------------------------------------------
