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
PAT      PAT 'ALPHA-PHOSPHONO-TRYPTOPHAN          ' peptide            31  19 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PAT
#
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
 PAT           N      N    NH2       0.000      0.000    0.000    0.000
 PAT           HN1    H    H         0.000      0.924   -0.368   -0.182
 PAT           HN2    H    H         0.000     -0.289    0.867   -0.433
 PAT           CA     C    CT        0.000     -0.919   -0.722    0.890
 PAT           CB     C    CH2       0.000     -2.234   -0.969    0.122
 PAT           HB2    H    H         0.000     -1.967   -1.496   -0.796
 PAT           HB3    H    H         0.000     -2.642    0.013   -0.128
 PAT           CG     C    CR5       0.000     -3.266   -1.764    0.877
 PAT           CD2    C    CR56      0.000     -4.260   -1.229    1.718
 PAT           CE3    C    CR16      0.000     -4.629    0.067    2.126
 PAT           HE3    H    H         0.000     -4.084    0.931    1.766
 PAT           CZ3    C    CR16      0.000     -5.708    0.226    3.001
 PAT           HZ3    H    H         0.000     -5.999    1.220    3.319
 PAT           CH2    C    CR16      0.000     -6.415   -0.881    3.471
 PAT           HH2    H    H         0.000     -7.247   -0.734    4.148
 PAT           CZ2    C    CR16      0.000     -6.066   -2.177    3.079
 PAT           HZ2    H    H         0.000     -6.613   -3.039    3.442
 PAT           CE2    C    CR56      0.000     -4.985   -2.320    2.204
 PAT           NE1    N    NR15      0.000     -4.426   -3.454    1.659
 PAT           HNE1   H    H         0.000     -4.754   -4.425    1.838
 PAT           CD1    C    CR15      0.000     -3.375   -3.120    0.847
 PAT           HD1    H    H         0.000     -2.750   -3.804    0.288
 PAT           P      P    P         0.000     -1.051    0.474    2.233
 PAT           O2P    O    OH1       0.000     -1.761   -0.345    3.437
 PAT           HOP2   H    H         0.000     -1.981    0.103    4.266
 PAT           O3P    O    OH1       0.000      0.463    0.646    2.775
 PAT           HOP3   H    H         0.000      0.658    1.282    3.478
 PAT           O1P    O    O         0.000     -1.729    1.762    1.868
 PAT           C      C    C         0.000     -0.231   -2.026    1.263
 PAT           O      O    OC       -0.500      0.018   -2.375    2.439
 PAT           OXT    O    OC       -0.500      0.096   -2.722    0.277
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
 PAT      N      n/a    CA     START
 PAT      HN1    N      .      .
 PAT      HN2    N      .      .
 PAT      CA     N      C      .
 PAT      CB     CA     CG     .
 PAT      HB2    CB     .      .
 PAT      HB3    CB     .      .
 PAT      CG     CB     CD2    .
 PAT      CD2    CG     CE3    .
 PAT      CE3    CD2    CZ3    .
 PAT      HE3    CE3    .      .
 PAT      CZ3    CE3    CH2    .
 PAT      HZ3    CZ3    .      .
 PAT      CH2    CZ3    CZ2    .
 PAT      HH2    CH2    .      .
 PAT      CZ2    CH2    CE2    .
 PAT      HZ2    CZ2    .      .
 PAT      CE2    CZ2    NE1    .
 PAT      NE1    CE2    CD1    .
 PAT      HNE1   NE1    .      .
 PAT      CD1    NE1    HD1    .
 PAT      HD1    CD1    .      .
 PAT      P      CA     O1P    .
 PAT      O2P    P      HOP2   .
 PAT      HOP2   O2P    .      .
 PAT      O3P    P      HOP3   .
 PAT      HOP3   O3P    .      .
 PAT      O1P    P      .      .
 PAT      C      CA     .      END
 PAT      O      C      .      .
 PAT      OXT    C      .      .
 PAT      CG     CD1    .    ADD
 PAT      CD2    CE2    .    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
 PAT      CA     N         single      1.462    0.020
 PAT      C      CA        single      1.507    0.020
 PAT      CB     CA        single      1.524    0.020
 PAT      P      CA        single      1.812    0.020
 PAT      O      C         deloc       1.250    0.020
 PAT      OXT    C         deloc       1.250    0.020
 PAT      CG     CB        single      1.510    0.020
 PAT      HB2    CB        single      1.092    0.020
 PAT      HB3    CB        single      1.092    0.020
 PAT      CG     CD1       double      1.387    0.020
 PAT      CD2    CG        single      1.490    0.020
 PAT      CD1    NE1       single      1.350    0.020
 PAT      HD1    CD1       single      1.083    0.020
 PAT      CD2    CE2       double      1.490    0.020
 PAT      CE3    CD2       single      1.390    0.020
 PAT      NE1    CE2       single      1.340    0.020
 PAT      CE2    CZ2       single      1.390    0.020
 PAT      CZ3    CE3       double      1.390    0.020
 PAT      HE3    CE3       single      1.083    0.020
 PAT      CZ2    CH2       double      1.390    0.020
 PAT      HZ2    CZ2       single      1.083    0.020
 PAT      CH2    CZ3       single      1.390    0.020
 PAT      HZ3    CZ3       single      1.083    0.020
 PAT      HH2    CH2       single      1.083    0.020
 PAT      O1P    P         double      1.480    0.020
 PAT      O2P    P         single      1.610    0.020
 PAT      O3P    P         single      1.610    0.020
 PAT      HOP2   O2P       single      0.967    0.020
 PAT      HOP3   O3P       single      0.967    0.020
 PAT      HN1    N         single      1.010    0.020
 PAT      HN2    N         single      1.010    0.020
 PAT      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
 PAT      HN1    N      HN2     120.000    3.000
 PAT      HN1    N      CA      120.000    3.000
 PAT      HN2    N      CA      120.000    3.000
 PAT      N      CA     CB      109.500    3.000
 PAT      N      CA     P       109.500    3.000
 PAT      N      CA     C       109.500    3.000
 PAT      CB     CA     P       109.500    3.000
 PAT      CB     CA     C       109.470    3.000
 PAT      P      CA     C       109.500    3.000
 PAT      CA     CB     HB2     109.470    3.000
 PAT      CA     CB     HB3     109.470    3.000
 PAT      CA     CB     CG      109.470    3.000
 PAT      HB2    CB     HB3     107.900    3.000
 PAT      HB2    CB     CG      109.470    3.000
 PAT      HB3    CB     CG      109.470    3.000
 PAT      CB     CG     CD2     126.000    3.000
 PAT      CB     CG     CD1     126.000    3.000
 PAT      CD2    CG     CD1     108.000    3.000
 PAT      CG     CD2    CE3     126.000    3.000
 PAT      CG     CD2    CE2     108.000    3.000
 PAT      CE3    CD2    CE2     120.000    3.000
 PAT      CD2    CE3    HE3     120.000    3.000
 PAT      CD2    CE3    CZ3     120.000    3.000
 PAT      HE3    CE3    CZ3     120.000    3.000
 PAT      CE3    CZ3    HZ3     120.000    3.000
 PAT      CE3    CZ3    CH2     120.000    3.000
 PAT      HZ3    CZ3    CH2     120.000    3.000
 PAT      CZ3    CH2    HH2     120.000    3.000
 PAT      CZ3    CH2    CZ2     120.000    3.000
 PAT      HH2    CH2    CZ2     120.000    3.000
 PAT      CH2    CZ2    HZ2     120.000    3.000
 PAT      CH2    CZ2    CE2     120.000    3.000
 PAT      HZ2    CZ2    CE2     120.000    3.000
 PAT      CZ2    CE2    NE1     132.000    3.000
 PAT      CZ2    CE2    CD2     120.000    3.000
 PAT      NE1    CE2    CD2     108.000    3.000
 PAT      CE2    NE1    HNE1    126.000    3.000
 PAT      CE2    NE1    CD1     108.000    3.000
 PAT      HNE1   NE1    CD1     126.000    3.000
 PAT      NE1    CD1    HD1     126.000    3.000
 PAT      NE1    CD1    CG      108.000    3.000
 PAT      HD1    CD1    CG      126.000    3.000
 PAT      CA     P      O3P     109.500    3.000
 PAT      CA     P      O2P     109.500    3.000
 PAT      CA     P      O1P     109.500    3.000
 PAT      O3P    P      O2P     109.500    3.000
 PAT      O3P    P      O1P     109.500    3.000
 PAT      O2P    P      O1P     109.500    3.000
 PAT      P      O3P    HOP3    120.000    3.000
 PAT      P      O2P    HOP2    120.000    3.000
 PAT      CA     C      O       118.500    3.000
 PAT      CA     C      OXT     118.500    3.000
 PAT      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
 PAT      var_1    HN2    N      CA     C        175.000   20.000   1
 PAT      var_2    N      CA     CB     CG       177.108   20.000   1
 PAT      var_3    CA     CB     CG     CD2       89.948   20.000   2
 PAT      CONST_1  CB     CG     CD1    NE1      180.000    0.000   0
 PAT      CONST_2  CB     CG     CD2    CE3        0.000    0.000   0
 PAT      CONST_3  CG     CD2    CE2    CZ2      180.000    0.000   0
 PAT      CONST_4  CG     CD2    CE3    CZ3      180.000    0.000   0
 PAT      CONST_5  CD2    CE3    CZ3    CH2        0.000    0.000   0
 PAT      CONST_6  CE3    CZ3    CH2    CZ2        0.000    0.000   0
 PAT      CONST_7  CZ3    CH2    CZ2    CE2        0.000    0.000   0
 PAT      CONST_8  CH2    CZ2    CE2    NE1      180.000    0.000   0
 PAT      CONST_9  CZ2    CE2    NE1    CD1      180.000    0.000   0
 PAT      CONST_10 CE2    NE1    CD1    CG         0.000    0.000   0
 PAT      var_4    N      CA     P      O1P       66.382   20.000   1
 PAT      var_5    CA     P      O3P    HOP3     176.858   20.000   1
 PAT      var_6    CA     P      O2P    HOP2    -177.030   20.000   1
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
 PAT      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
 PAT      plan-1    N         0.020
 PAT      plan-1    CA        0.020
 PAT      plan-1    HN1       0.020
 PAT      plan-1    HN2       0.020
 PAT      plan-2    C         0.020
 PAT      plan-2    CA        0.020
 PAT      plan-2    O         0.020
 PAT      plan-2    OXT       0.020
 PAT      plan-3    CG        0.020
 PAT      plan-3    CB        0.020
 PAT      plan-3    CD1       0.020
 PAT      plan-3    CD2       0.020
 PAT      plan-3    NE1       0.020
 PAT      plan-3    HD1       0.020
 PAT      plan-3    CE2       0.020
 PAT      plan-3    CE3       0.020
 PAT      plan-3    CZ2       0.020
 PAT      plan-3    CZ3       0.020
 PAT      plan-3    CH2       0.020
 PAT      plan-3    HNE1      0.020
 PAT      plan-3    HE3       0.020
 PAT      plan-3    HZ2       0.020
 PAT      plan-3    HZ3       0.020
 PAT      plan-3    HH2       0.020
# ------------------------------------------------------
