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
TPX      TPX '(2S,3S)-3-FORMYL-2-({[(4-METHYLPHENY' non-polymer        39  21 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TPX
#
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
 TPX           OD     O    OS        0.000      0.000    0.000    0.000
 TPX           S      S    ST        0.000     -1.053   -0.950    0.093
 TPX           OC     O    OS        0.000     -1.041   -2.247   -0.486
 TPX           CF     C    CR6       0.000     -1.324   -1.198    1.816
 TPX           CG2    C    CR16      0.000     -0.932   -0.231    2.722
 TPX           HG2    H    H         0.000     -0.454    0.676    2.374
 TPX           CH2    C    CR16      0.000     -1.149   -0.423    4.073
 TPX           HH2    H    H         0.000     -0.848    0.337    4.784
 TPX           CI     C    CR6       0.000     -1.750   -1.585    4.519
 TPX           CJ     C    CH3       0.000     -1.983   -1.796    5.993
 TPX           HJ1    H    H         0.000     -2.128   -0.859    6.465
 TPX           HJ2    H    H         0.000     -2.843   -2.397    6.133
 TPX           HJ3    H    H         0.000     -1.142   -2.279    6.419
 TPX           CH1    C    CR16      0.000     -2.137   -2.554    3.613
 TPX           HH1    H    H         0.000     -2.607   -3.465    3.962
 TPX           CG1    C    CR16      0.000     -1.924   -2.360    2.261
 TPX           HG1    H    H         0.000     -2.228   -3.118    1.551
 TPX           N      N    NH1       0.000     -2.395   -0.197   -0.517
 TPX           HN1    H    H         0.000     -2.935   -0.640   -1.247
 TPX           CK     C    CH2       0.000     -2.798    1.112    0.002
 TPX           HK2    H    H         0.000     -1.993    1.831   -0.160
 TPX           HK1    H    H         0.000     -3.003    1.031    1.072
 TPX           CB     C    CH1       0.000     -4.059    1.582   -0.726
 TPX           HB     H    H         0.000     -3.852    1.661   -1.802
 TPX           CC     C    C         0.000     -5.169    0.587   -0.500
 TPX           OB     O    OC       -0.500     -6.229    0.949    0.057
 TPX           OA     O    OC       -0.500     -5.030   -0.599   -0.871
 TPX           CA     C    CH1       0.000     -4.481    2.948   -0.186
 TPX           HA     H    H         0.000     -4.688    2.869    0.891
 TPX           C      C    C1        0.000     -3.372    3.943   -0.411
 TPX           H      H    H         0.000     -3.032    4.153   -1.411
 TPX           O      O    O         0.000     -2.863    4.504    0.530
 TPX           CD     C    CH2       0.000     -5.742    3.418   -0.913
 TPX           HD2    H    H         0.000     -6.546    2.697   -0.751
 TPX           HD1    H    H         0.000     -5.536    3.498   -1.983
 TPX           CE     C    CH3       0.000     -6.165    4.785   -0.371
 TPX           HE1    H    H         0.000     -6.366    4.711    0.667
 TPX           HE2    H    H         0.000     -5.385    5.487   -0.527
 TPX           HE3    H    H         0.000     -7.038    5.115   -0.874
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
 TPX      OD     n/a    S      START
 TPX      S      OD     N      .
 TPX      OC     S      .      .
 TPX      CF     S      CG2    .
 TPX      CG2    CF     CH2    .
 TPX      HG2    CG2    .      .
 TPX      CH2    CG2    CI     .
 TPX      HH2    CH2    .      .
 TPX      CI     CH2    CH1    .
 TPX      CJ     CI     HJ3    .
 TPX      HJ1    CJ     .      .
 TPX      HJ2    CJ     .      .
 TPX      HJ3    CJ     .      .
 TPX      CH1    CI     CG1    .
 TPX      HH1    CH1    .      .
 TPX      CG1    CH1    HG1    .
 TPX      HG1    CG1    .      .
 TPX      N      S      CK     .
 TPX      HN1    N      .      .
 TPX      CK     N      CB     .
 TPX      HK2    CK     .      .
 TPX      HK1    CK     .      .
 TPX      CB     CK     CA     .
 TPX      HB     CB     .      .
 TPX      CC     CB     OA     .
 TPX      OB     CC     .      .
 TPX      OA     CC     .      .
 TPX      CA     CB     CD     .
 TPX      HA     CA     .      .
 TPX      C      CA     O      .
 TPX      H      C      .      .
 TPX      O      C      .      .
 TPX      CD     CA     CE     .
 TPX      HD2    CD     .      .
 TPX      HD1    CD     .      .
 TPX      CE     CD     HE3    .
 TPX      HE1    CE     .      .
 TPX      HE2    CE     .      .
 TPX      HE3    CE     .      END
 TPX      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
 TPX      C      CA        single      1.510    0.020
 TPX      O      C         double      1.220    0.020
 TPX      H      C         single      1.077    0.020
 TPX      CA     CB        single      1.524    0.020
 TPX      CD     CA        single      1.524    0.020
 TPX      HA     CA        single      1.099    0.020
 TPX      CC     CB        single      1.500    0.020
 TPX      CB     CK        single      1.524    0.020
 TPX      HB     CB        single      1.099    0.020
 TPX      OA     CC        deloc       1.250    0.020
 TPX      OB     CC        deloc       1.250    0.020
 TPX      CE     CD        single      1.513    0.020
 TPX      HD2    CD        single      1.092    0.020
 TPX      HD1    CD        single      1.092    0.020
 TPX      HE3    CE        single      1.059    0.020
 TPX      HE2    CE        single      1.059    0.020
 TPX      HE1    CE        single      1.059    0.020
 TPX      CK     N         single      1.450    0.020
 TPX      HK2    CK        single      1.092    0.020
 TPX      HK1    CK        single      1.092    0.020
 TPX      N      S         single      1.600    0.020
 TPX      HN1    N         single      1.010    0.020
 TPX      OC     S         double      1.436    0.020
 TPX      S      OD        double      1.436    0.020
 TPX      CF     S         single      1.595    0.020
 TPX      CF     CG1       double      1.390    0.020
 TPX      CG2    CF        single      1.390    0.020
 TPX      CG1    CH1       single      1.390    0.020
 TPX      HG1    CG1       single      1.083    0.020
 TPX      CH2    CG2       double      1.390    0.020
 TPX      HG2    CG2       single      1.083    0.020
 TPX      CH1    CI        double      1.390    0.020
 TPX      HH1    CH1       single      1.083    0.020
 TPX      CI     CH2       single      1.390    0.020
 TPX      HH2    CH2       single      1.083    0.020
 TPX      CJ     CI        single      1.506    0.020
 TPX      HJ3    CJ        single      1.059    0.020
 TPX      HJ2    CJ        single      1.059    0.020
 TPX      HJ1    CJ        single      1.059    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
 TPX      OD     S      OC      109.500    3.000
 TPX      OD     S      CF      109.500    3.000
 TPX      OD     S      N       109.500    3.000
 TPX      OC     S      CF      109.500    3.000
 TPX      OC     S      N       109.500    3.000
 TPX      CF     S      N       109.500    3.000
 TPX      S      CF     CG2     120.000    3.000
 TPX      S      CF     CG1     120.000    3.000
 TPX      CG2    CF     CG1     120.000    3.000
 TPX      CF     CG2    HG2     120.000    3.000
 TPX      CF     CG2    CH2     120.000    3.000
 TPX      HG2    CG2    CH2     120.000    3.000
 TPX      CG2    CH2    HH2     120.000    3.000
 TPX      CG2    CH2    CI      120.000    3.000
 TPX      HH2    CH2    CI      120.000    3.000
 TPX      CH2    CI     CJ      120.000    3.000
 TPX      CH2    CI     CH1     120.000    3.000
 TPX      CJ     CI     CH1     120.000    3.000
 TPX      CI     CJ     HJ1     109.470    3.000
 TPX      CI     CJ     HJ2     109.470    3.000
 TPX      CI     CJ     HJ3     109.470    3.000
 TPX      HJ1    CJ     HJ2     109.470    3.000
 TPX      HJ1    CJ     HJ3     109.470    3.000
 TPX      HJ2    CJ     HJ3     109.470    3.000
 TPX      CI     CH1    HH1     120.000    3.000
 TPX      CI     CH1    CG1     120.000    3.000
 TPX      HH1    CH1    CG1     120.000    3.000
 TPX      CH1    CG1    HG1     120.000    3.000
 TPX      CH1    CG1    CF      120.000    3.000
 TPX      HG1    CG1    CF      120.000    3.000
 TPX      S      N      HN1     120.000    3.000
 TPX      S      N      CK      120.000    3.000
 TPX      HN1    N      CK      118.500    3.000
 TPX      N      CK     HK2     109.470    3.000
 TPX      N      CK     HK1     109.470    3.000
 TPX      N      CK     CB      110.000    3.000
 TPX      HK2    CK     HK1     107.900    3.000
 TPX      HK2    CK     CB      109.470    3.000
 TPX      HK1    CK     CB      109.470    3.000
 TPX      CK     CB     HB      108.340    3.000
 TPX      CK     CB     CC      109.470    3.000
 TPX      CK     CB     CA      111.000    3.000
 TPX      HB     CB     CC      108.810    3.000
 TPX      HB     CB     CA      108.340    3.000
 TPX      CC     CB     CA      109.470    3.000
 TPX      CB     CC     OB      118.500    3.000
 TPX      CB     CC     OA      118.500    3.000
 TPX      OB     CC     OA      123.000    3.000
 TPX      CB     CA     HA      108.340    3.000
 TPX      CB     CA     C       109.470    3.000
 TPX      CB     CA     CD      111.000    3.000
 TPX      HA     CA     C       108.810    3.000
 TPX      HA     CA     CD      108.340    3.000
 TPX      C      CA     CD      109.470    3.000
 TPX      CA     C      H       120.000    3.000
 TPX      CA     C      O       120.500    3.000
 TPX      H      C      O       123.000    3.000
 TPX      CA     CD     HD2     109.470    3.000
 TPX      CA     CD     HD1     109.470    3.000
 TPX      CA     CD     CE      111.000    3.000
 TPX      HD2    CD     HD1     107.900    3.000
 TPX      HD2    CD     CE      109.470    3.000
 TPX      HD1    CD     CE      109.470    3.000
 TPX      CD     CE     HE1     109.470    3.000
 TPX      CD     CE     HE2     109.470    3.000
 TPX      CD     CE     HE3     109.470    3.000
 TPX      HE1    CE     HE2     109.470    3.000
 TPX      HE1    CE     HE3     109.470    3.000
 TPX      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
 TPX      var_1    OD     S      CF     CG2       22.332   20.000   1
 TPX      CONST_1  S      CF     CG1    CH1      180.000    0.000   0
 TPX      CONST_2  S      CF     CG2    CH2      180.000    0.000   0
 TPX      CONST_3  CF     CG2    CH2    CI         0.000    0.000   0
 TPX      CONST_4  CG2    CH2    CI     CH1        0.000    0.000   0
 TPX      var_2    CH2    CI     CJ     HJ3      -90.060   20.000   1
 TPX      CONST_5  CH2    CI     CH1    CG1        0.000    0.000   0
 TPX      CONST_6  CI     CH1    CG1    CF         0.000    0.000   0
 TPX      var_3    OD     S      N      CK       -52.617   20.000   1
 TPX      var_4    S      N      CK     CB       179.983   20.000   3
 TPX      var_5    N      CK     CB     CA      -179.966   20.000   3
 TPX      var_6    CK     CB     CC     OA       -60.007   20.000   3
 TPX      var_7    CK     CB     CA     CD       180.000   20.000   3
 TPX      var_8    CB     CA     C      O       -119.935   20.000   1
 TPX      var_9    CB     CA     CD     CE       179.939   20.000   3
 TPX      var_10   CA     CD     CE     HE3      179.957   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
 TPX      chir_01  CA     C      CB     CD        positiv
 TPX      chir_02  CB     CA     CC     CK        positiv
 TPX      chir_03  S      N      OC     OD        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
 TPX      plan-1    C         0.020
 TPX      plan-1    CA        0.020
 TPX      plan-1    O         0.020
 TPX      plan-1    H         0.020
 TPX      plan-2    CC        0.020
 TPX      plan-2    CB        0.020
 TPX      plan-2    OA        0.020
 TPX      plan-2    OB        0.020
 TPX      plan-3    N         0.020
 TPX      plan-3    CK        0.020
 TPX      plan-3    S         0.020
 TPX      plan-3    HN1       0.020
 TPX      plan-4    CF        0.020
 TPX      plan-4    S         0.020
 TPX      plan-4    CG1       0.020
 TPX      plan-4    CG2       0.020
 TPX      plan-4    CH1       0.020
 TPX      plan-4    CH2       0.020
 TPX      plan-4    CI        0.020
 TPX      plan-4    HG1       0.020
 TPX      plan-4    HG2       0.020
 TPX      plan-4    HH1       0.020
 TPX      plan-4    HH2       0.020
 TPX      plan-4    CJ        0.020
# ------------------------------------------------------
