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
PTA      PTA '[(1-AMINO-3-METHYL-BUTYL)-HYDROXY-PH' non-polymer        28  13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PTA
#
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
 PTA           OXT    O    OC       -0.500      0.000    0.000    0.000
 PTA           C      C    C         0.000     -0.969    0.790   -0.050
 PTA           O      O    OC       -0.500     -0.932    1.776   -0.819
 PTA           CM     C    CH2       0.000     -2.179    0.554    0.815
 PTA           HM1    H    H         0.000     -2.537    1.508    1.207
 PTA           HM2    H    H         0.000     -1.909   -0.101    1.646
 PTA           P      P    P         0.000     -3.492   -0.229   -0.177
 PTA           O1P    O    O         0.000     -3.773    0.602   -1.369
 PTA           O2P    O    OH1       0.000     -3.012   -1.692   -0.644
 PTA           HOP2   H    H         0.000     -2.843   -2.379    0.016
 PTA           CA     C    CH1       0.000     -5.006   -0.379    0.829
 PTA           HA     H    H         0.000     -4.784   -0.949    1.742
 PTA           N      N    NH2       0.000     -5.488    0.960    1.192
 PTA           H2     H    H         0.000     -6.385    1.289    0.856
 PTA           H      H    H         0.000     -4.925    1.564    1.780
 PTA           CB     C    CH2       0.000     -6.084   -1.107    0.022
 PTA           HB2    H    H         0.000     -5.706   -2.082   -0.292
 PTA           HB3    H    H         0.000     -6.339   -0.515   -0.860
 PTA           CG     C    CH1       0.000     -7.330   -1.295    0.890
 PTA           HG     H    H         0.000     -7.648   -0.323    1.291
 PTA           CD2    C    CH3       0.000     -7.006   -2.243    2.048
 PTA           HD23   H    H         0.000     -7.892   -2.459    2.587
 PTA           HD22   H    H         0.000     -6.599   -3.143    1.666
 PTA           HD21   H    H         0.000     -6.303   -1.785    2.695
 PTA           CD1    C    CH3       0.000     -8.457   -1.891    0.043
 PTA           HD13   H    H         0.000     -9.320   -2.021    0.644
 PTA           HD12   H    H         0.000     -8.681   -1.235   -0.758
 PTA           HD11   H    H         0.000     -8.151   -2.828   -0.344
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
 PTA      OXT    n/a    C      START
 PTA      C      OXT    CM     .
 PTA      O      C      .      .
 PTA      CM     C      P      .
 PTA      HM1    CM     .      .
 PTA      HM2    CM     .      .
 PTA      P      CM     CA     .
 PTA      O1P    P      .      .
 PTA      O2P    P      HOP2   .
 PTA      HOP2   O2P    .      .
 PTA      CA     P      CB     .
 PTA      HA     CA     .      .
 PTA      N      CA     H      .
 PTA      H2     N      .      .
 PTA      H      N      .      .
 PTA      CB     CA     CG     .
 PTA      HB2    CB     .      .
 PTA      HB3    CB     .      .
 PTA      CG     CB     CD1    .
 PTA      HG     CG     .      .
 PTA      CD2    CG     HD21   .
 PTA      HD23   CD2    .      .
 PTA      HD22   CD2    .      .
 PTA      HD21   CD2    .      .
 PTA      CD1    CG     HD11   .
 PTA      HD13   CD1    .      .
 PTA      HD12   CD1    .      .
 PTA      HD11   CD1    .      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
 PTA      N      CA        single      1.450    0.020
 PTA      H      N         single      1.010    0.020
 PTA      H2     N         single      1.010    0.020
 PTA      CB     CA        single      1.524    0.020
 PTA      CA     P         single      1.815    0.020
 PTA      HA     CA        single      1.099    0.020
 PTA      CG     CB        single      1.524    0.020
 PTA      HB2    CB        single      1.092    0.020
 PTA      HB3    CB        single      1.092    0.020
 PTA      CD1    CG        single      1.524    0.020
 PTA      CD2    CG        single      1.524    0.020
 PTA      HG     CG        single      1.099    0.020
 PTA      HD11   CD1       single      1.059    0.020
 PTA      HD12   CD1       single      1.059    0.020
 PTA      HD13   CD1       single      1.059    0.020
 PTA      HD21   CD2       single      1.059    0.020
 PTA      HD22   CD2       single      1.059    0.020
 PTA      HD23   CD2       single      1.059    0.020
 PTA      O1P    P         double      1.480    0.020
 PTA      O2P    P         single      1.610    0.020
 PTA      P      CM        single      1.812    0.020
 PTA      HOP2   O2P       single      0.967    0.020
 PTA      CM     C         single      1.510    0.020
 PTA      HM1    CM        single      1.092    0.020
 PTA      HM2    CM        single      1.092    0.020
 PTA      O      C         deloc       1.250    0.020
 PTA      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
 PTA      OXT    C      O       123.000    3.000
 PTA      OXT    C      CM      118.500    3.000
 PTA      O      C      CM      118.500    3.000
 PTA      C      CM     HM1     109.470    3.000
 PTA      C      CM     HM2     109.470    3.000
 PTA      C      CM     P       109.500    3.000
 PTA      HM1    CM     HM2     107.900    3.000
 PTA      HM1    CM     P       109.500    3.000
 PTA      HM2    CM     P       109.500    3.000
 PTA      CM     P      O1P     109.500    3.000
 PTA      CM     P      O2P     109.500    3.000
 PTA      CM     P      CA      109.500    3.000
 PTA      O1P    P      O2P     109.500    3.000
 PTA      O1P    P      CA      109.500    3.000
 PTA      O2P    P      CA      109.500    3.000
 PTA      P      O2P    HOP2    120.000    3.000
 PTA      P      CA     HA      109.500    3.000
 PTA      P      CA     N       109.500    3.000
 PTA      P      CA     CB      109.500    3.000
 PTA      HA     CA     N       109.470    3.000
 PTA      HA     CA     CB      108.340    3.000
 PTA      N      CA     CB      109.470    3.000
 PTA      CA     N      H2      120.000    3.000
 PTA      CA     N      H       120.000    3.000
 PTA      H2     N      H       120.000    3.000
 PTA      CA     CB     HB2     109.470    3.000
 PTA      CA     CB     HB3     109.470    3.000
 PTA      CA     CB     CG      111.000    3.000
 PTA      HB2    CB     HB3     107.900    3.000
 PTA      HB2    CB     CG      109.470    3.000
 PTA      HB3    CB     CG      109.470    3.000
 PTA      CB     CG     HG      108.340    3.000
 PTA      CB     CG     CD2     111.000    3.000
 PTA      CB     CG     CD1     111.000    3.000
 PTA      HG     CG     CD2     108.340    3.000
 PTA      HG     CG     CD1     108.340    3.000
 PTA      CD2    CG     CD1     111.000    3.000
 PTA      CG     CD2    HD23    109.470    3.000
 PTA      CG     CD2    HD22    109.470    3.000
 PTA      CG     CD2    HD21    109.470    3.000
 PTA      HD23   CD2    HD22    109.470    3.000
 PTA      HD23   CD2    HD21    109.470    3.000
 PTA      HD22   CD2    HD21    109.470    3.000
 PTA      CG     CD1    HD13    109.470    3.000
 PTA      CG     CD1    HD12    109.470    3.000
 PTA      CG     CD1    HD11    109.470    3.000
 PTA      HD13   CD1    HD12    109.470    3.000
 PTA      HD13   CD1    HD11    109.470    3.000
 PTA      HD12   CD1    HD11    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
 PTA      var_1    OXT    C      CM     P       -100.021   20.000   3
 PTA      var_2    C      CM     P      CA      -174.993   20.000   1
 PTA      var_3    CM     P      O2P    HOP2      63.950   20.000   1
 PTA      var_4    CM     P      CA     CB      -176.872   20.000   1
 PTA      var_5    P      CA     N      H        -63.928   20.000   1
 PTA      var_6    P      CA     CB     CG       177.152   20.000   3
 PTA      var_7    CA     CB     CG     CD1      174.175   20.000   3
 PTA      var_8    CB     CG     CD2    HD21      66.176   20.000   3
 PTA      var_9    CB     CG     CD1    HD11      60.011   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
 PTA      chir_01  CA     N      CB     P         negativ
 PTA      chir_02  CG     CB     CD1    CD2       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
 PTA      plan-1    N         0.020
 PTA      plan-1    CA        0.020
 PTA      plan-1    H         0.020
 PTA      plan-1    H2        0.020
 PTA      plan-2    C         0.020
 PTA      plan-2    CM        0.020
 PTA      plan-2    O         0.020
 PTA      plan-2    OXT       0.020
# ------------------------------------------------------
