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
TPY      TPY '(2S,3S)-3-FORMYL-2-({[(4-NITROPHENYL' non-polymer        38  23 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TPY
#
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
 TPY           OF     O    O         0.000      0.000    0.000    0.000
 TPY           NJ     N    N         1.000     -0.720   -0.647    0.740
 TPY           OE     O    O        -1.000     -0.272   -1.110    1.773
 TPY           CI     C    CR6       0.000     -2.138   -0.872    0.381
 TPY           CH1    C    CR16      0.000     -2.955   -1.606    1.220
 TPY           HH1    H    H         0.000     -2.557   -2.018    2.139
 TPY           CG1    C    CR16      0.000     -4.280   -1.815    0.885
 TPY           HG1    H    H         0.000     -4.920   -2.391    1.541
 TPY           CH2    C    CR16      0.000     -2.646   -0.346   -0.793
 TPY           HH2    H    H         0.000     -2.007    0.233   -1.448
 TPY           CG2    C    CR16      0.000     -3.970   -0.559   -1.130
 TPY           HG2    H    H         0.000     -4.366   -0.154   -2.053
 TPY           CF     C    CR6       0.000     -4.788   -1.289   -0.288
 TPY           S      S    ST        0.000     -6.477   -1.555   -0.715
 TPY           OC     O    OS        0.000     -6.876   -2.718   -0.003
 TPY           OD     O    OS        0.000     -6.551   -1.388   -2.124
 TPY           N      N    NH1       0.000     -7.354   -0.308   -0.068
 TPY           HN1    H    H         0.000     -8.033   -0.491    0.657
 TPY           CK     C    CH2       0.000     -7.144    1.061   -0.546
 TPY           HK2    H    H         0.000     -7.099    1.062   -1.637
 TPY           HK1    H    H         0.000     -6.204    1.446   -0.144
 TPY           CB     C    CH1       0.000     -8.301    1.947   -0.080
 TPY           HB     H    H         0.000     -9.253    1.509   -0.409
 TPY           CC     C    C         0.000     -8.286    2.044    1.424
 TPY           OB     O    OC       -0.500     -8.161    3.158    1.979
 TPY           OA     O    OC       -0.500     -8.399    1.009    2.118
 TPY           CA     C    CH1       0.000     -8.146    3.345   -0.682
 TPY           HA     H    H         0.000     -7.194    3.783   -0.352
 TPY           C      C    C1        0.000     -8.160    3.248   -2.186
 TPY           H      H    H         0.000     -9.019    2.840   -2.692
 TPY           O      O    O         0.000     -7.208    3.628   -2.824
 TPY           CD     C    CH2       0.000     -9.303    4.231   -0.217
 TPY           HD2    H    H         0.000     -9.347    4.229    0.874
 TPY           HD1    H    H         0.000    -10.242    3.844   -0.619
 TPY           CE     C    CH3       0.000     -9.084    5.661   -0.717
 TPY           HE1    H    H         0.000     -9.885    6.278   -0.397
 TPY           HE2    H    H         0.000     -8.173    6.039   -0.328
 TPY           HE3    H    H         0.000     -9.040    5.666   -1.776
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
 TPY      OF     n/a    NJ     START
 TPY      NJ     OF     CI     .
 TPY      OE     NJ     .      .
 TPY      CI     NJ     CH2    .
 TPY      CH1    CI     CG1    .
 TPY      HH1    CH1    .      .
 TPY      CG1    CH1    HG1    .
 TPY      HG1    CG1    .      .
 TPY      CH2    CI     CG2    .
 TPY      HH2    CH2    .      .
 TPY      CG2    CH2    CF     .
 TPY      HG2    CG2    .      .
 TPY      CF     CG2    S      .
 TPY      S      CF     N      .
 TPY      OC     S      .      .
 TPY      OD     S      .      .
 TPY      N      S      CK     .
 TPY      HN1    N      .      .
 TPY      CK     N      CB     .
 TPY      HK2    CK     .      .
 TPY      HK1    CK     .      .
 TPY      CB     CK     CA     .
 TPY      HB     CB     .      .
 TPY      CC     CB     OA     .
 TPY      OB     CC     .      .
 TPY      OA     CC     .      .
 TPY      CA     CB     CD     .
 TPY      HA     CA     .      .
 TPY      C      CA     O      .
 TPY      H      C      .      .
 TPY      O      C      .      .
 TPY      CD     CA     CE     .
 TPY      HD2    CD     .      .
 TPY      HD1    CD     .      .
 TPY      CE     CD     HE3    .
 TPY      HE1    CE     .      .
 TPY      HE2    CE     .      .
 TPY      HE3    CE     .      END
 TPY      CF     CG1    .    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
 TPY      C      CA        single      1.510    0.020
 TPY      O      C         double      1.220    0.020
 TPY      H      C         single      1.077    0.020
 TPY      CA     CB        single      1.524    0.020
 TPY      CD     CA        single      1.524    0.020
 TPY      HA     CA        single      1.099    0.020
 TPY      CC     CB        single      1.500    0.020
 TPY      CB     CK        single      1.524    0.020
 TPY      HB     CB        single      1.099    0.020
 TPY      OA     CC        deloc       1.250    0.020
 TPY      OB     CC        deloc       1.250    0.020
 TPY      CE     CD        single      1.513    0.020
 TPY      HD2    CD        single      1.092    0.020
 TPY      HD1    CD        single      1.092    0.020
 TPY      HE3    CE        single      1.059    0.020
 TPY      HE2    CE        single      1.059    0.020
 TPY      HE1    CE        single      1.059    0.020
 TPY      OC     S         double      1.436    0.020
 TPY      OD     S         double      1.436    0.020
 TPY      N      S         single      1.600    0.020
 TPY      S      CF        single      1.595    0.020
 TPY      CK     N         single      1.450    0.020
 TPY      HN1    N         single      1.010    0.020
 TPY      HK2    CK        single      1.092    0.020
 TPY      HK1    CK        single      1.092    0.020
 TPY      CF     CG1       double      1.390    0.020
 TPY      CF     CG2       single      1.390    0.020
 TPY      CG1    CH1       single      1.390    0.020
 TPY      HG1    CG1       single      1.083    0.020
 TPY      CG2    CH2       double      1.390    0.020
 TPY      HG2    CG2       single      1.083    0.020
 TPY      CH1    CI        double      1.390    0.020
 TPY      HH1    CH1       single      1.083    0.020
 TPY      CH2    CI        single      1.390    0.020
 TPY      HH2    CH2       single      1.083    0.020
 TPY      CI     NJ        single      1.400    0.020
 TPY      OE     NJ        single      1.400    0.020
 TPY      NJ     OF        double      1.220    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
 TPY      OF     NJ     OE      120.000    3.000
 TPY      OF     NJ     CI      120.000    3.000
 TPY      OE     NJ     CI      120.000    3.000
 TPY      NJ     CI     CH1     120.000    3.000
 TPY      NJ     CI     CH2     120.000    3.000
 TPY      CH1    CI     CH2     120.000    3.000
 TPY      CI     CH1    HH1     120.000    3.000
 TPY      CI     CH1    CG1     120.000    3.000
 TPY      HH1    CH1    CG1     120.000    3.000
 TPY      CH1    CG1    HG1     120.000    3.000
 TPY      CH1    CG1    CF      120.000    3.000
 TPY      HG1    CG1    CF      120.000    3.000
 TPY      CI     CH2    HH2     120.000    3.000
 TPY      CI     CH2    CG2     120.000    3.000
 TPY      HH2    CH2    CG2     120.000    3.000
 TPY      CH2    CG2    HG2     120.000    3.000
 TPY      CH2    CG2    CF      120.000    3.000
 TPY      HG2    CG2    CF      120.000    3.000
 TPY      CG2    CF     S       120.000    3.000
 TPY      CG2    CF     CG1     120.000    3.000
 TPY      S      CF     CG1     120.000    3.000
 TPY      CF     S      OC      109.500    3.000
 TPY      CF     S      OD      109.500    3.000
 TPY      CF     S      N       109.500    3.000
 TPY      OC     S      OD      109.500    3.000
 TPY      OC     S      N       109.500    3.000
 TPY      OD     S      N       109.500    3.000
 TPY      S      N      HN1     120.000    3.000
 TPY      S      N      CK      120.000    3.000
 TPY      HN1    N      CK      118.500    3.000
 TPY      N      CK     HK2     109.470    3.000
 TPY      N      CK     HK1     109.470    3.000
 TPY      N      CK     CB      110.000    3.000
 TPY      HK2    CK     HK1     107.900    3.000
 TPY      HK2    CK     CB      109.470    3.000
 TPY      HK1    CK     CB      109.470    3.000
 TPY      CK     CB     HB      108.340    3.000
 TPY      CK     CB     CC      109.470    3.000
 TPY      CK     CB     CA      111.000    3.000
 TPY      HB     CB     CC      108.810    3.000
 TPY      HB     CB     CA      108.340    3.000
 TPY      CC     CB     CA      109.470    3.000
 TPY      CB     CC     OB      118.500    3.000
 TPY      CB     CC     OA      118.500    3.000
 TPY      OB     CC     OA      123.000    3.000
 TPY      CB     CA     HA      108.340    3.000
 TPY      CB     CA     C       109.470    3.000
 TPY      CB     CA     CD      111.000    3.000
 TPY      HA     CA     C       108.810    3.000
 TPY      HA     CA     CD      108.340    3.000
 TPY      C      CA     CD      109.470    3.000
 TPY      CA     C      H       120.000    3.000
 TPY      CA     C      O       120.500    3.000
 TPY      H      C      O       123.000    3.000
 TPY      CA     CD     HD2     109.470    3.000
 TPY      CA     CD     HD1     109.470    3.000
 TPY      CA     CD     CE      111.000    3.000
 TPY      HD2    CD     HD1     107.900    3.000
 TPY      HD2    CD     CE      109.470    3.000
 TPY      HD1    CD     CE      109.470    3.000
 TPY      CD     CE     HE1     109.470    3.000
 TPY      CD     CE     HE2     109.470    3.000
 TPY      CD     CE     HE3     109.470    3.000
 TPY      HE1    CE     HE2     109.470    3.000
 TPY      HE1    CE     HE3     109.470    3.000
 TPY      HE2    CE     HE3     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
 TPY      var_1    OF     NJ     CI     CH2       -0.080   20.000   1
 TPY      CONST_1  NJ     CI     CH1    CG1      180.000    0.000   0
 TPY      CONST_2  CI     CH1    CG1    CF         0.000    0.000   0
 TPY      CONST_3  NJ     CI     CH2    CG2      180.000    0.000   0
 TPY      CONST_4  CI     CH2    CG2    CF         0.000    0.000   0
 TPY      CONST_5  CH2    CG2    CF     S        180.000    0.000   0
 TPY      CONST_6  CG2    CF     CG1    CH1        0.000    0.000   0
 TPY      var_2    CG2    CF     S      N        -90.286   20.000   1
 TPY      var_3    CF     S      N      CK        65.022   20.000   1
 TPY      var_4    S      N      CK     CB       165.030   20.000   3
 TPY      var_5    N      CK     CB     CA      -175.019   20.000   3
 TPY      var_6    CK     CB     CC     OA       -60.026   20.000   3
 TPY      var_7    CK     CB     CA     CD       179.970   20.000   3
 TPY      var_8    CB     CA     C      O       -120.001   20.000   1
 TPY      var_9    CB     CA     CD     CE       175.030   20.000   3
 TPY      var_10   CA     CD     CE     HE3       59.973   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
 TPY      chir_01  CA     C      CB     CD        positiv
 TPY      chir_02  CB     CA     CC     CK        positiv
 TPY      chir_03  S      OC     OD     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
 TPY      plan-1    C         0.020
 TPY      plan-1    CA        0.020
 TPY      plan-1    O         0.020
 TPY      plan-1    H         0.020
 TPY      plan-2    CC        0.020
 TPY      plan-2    CB        0.020
 TPY      plan-2    OA        0.020
 TPY      plan-2    OB        0.020
 TPY      plan-3    N         0.020
 TPY      plan-3    S         0.020
 TPY      plan-3    CK        0.020
 TPY      plan-3    HN1       0.020
 TPY      plan-4    CF        0.020
 TPY      plan-4    S         0.020
 TPY      plan-4    CG1       0.020
 TPY      plan-4    CG2       0.020
 TPY      plan-4    CH1       0.020
 TPY      plan-4    CH2       0.020
 TPY      plan-4    CI        0.020
 TPY      plan-4    HG1       0.020
 TPY      plan-4    HG2       0.020
 TPY      plan-4    HH1       0.020
 TPY      plan-4    HH2       0.020
 TPY      plan-4    NJ        0.020
 TPY      plan-5    NJ        0.020
 TPY      plan-5    CI        0.020
 TPY      plan-5    OE        0.020
 TPY      plan-5    OF        0.020
# ------------------------------------------------------
