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
TE1      TE1 '"(2Z)-3-{2-hydroxy-5-[(1S)-1-hydroxy' non-polymer        39  20 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TE1
#
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
 TE1           OAM    O    OC       -0.500      0.000    0.000    0.000
 TE1           CAN    C    C         0.000      0.571   -0.402   -1.038
 TE1           OAL    O    OC       -0.500      1.698   -0.940   -0.964
 TE1           CAS    C    C1        0.000     -0.059   -0.248   -2.297
 TE1           HAS    H    H         0.000      0.475   -0.491   -3.199
 TE1           CAT    C    C1        0.000     -1.332    0.204   -2.366
 TE1           HAT    H    H         0.000     -1.754    0.479   -3.317
 TE1           CAP    C    CR6       0.000     -2.136    0.320   -1.145
 TE1           CAQ    C    CR6       0.000     -2.894    1.479   -0.904
 TE1           OAR    O    OH1       0.000     -2.883    2.498   -1.801
 TE1           HOAR   H    H         0.000     -2.168    3.110   -1.584
 TE1           CAK    C    CR16      0.000     -3.644    1.582    0.253
 TE1           HAK    H    H         0.000     -4.225    2.476    0.444
 TE1           CAJ    C    CR6       0.000     -3.654    0.540    1.170
 TE1           OAC    O    O2        0.000     -4.392    0.645    2.303
 TE1           CAD    C    CH3       0.000     -5.133    1.852    2.486
 TE1           HADB   H    H         0.000     -4.467    2.676    2.503
 TE1           HADA   H    H         0.000     -5.819    1.970    1.688
 TE1           HAD    H    H         0.000     -5.662    1.807    3.402
 TE1           CAO    C    CR16      0.000     -2.154   -0.725   -0.212
 TE1           HAO    H    H         0.000     -1.572   -1.621   -0.390
 TE1           CAI    C    CR6       0.000     -2.909   -0.612    0.931
 TE1           CAH    C    CH1       0.000     -2.927   -1.737    1.934
 TE1           HAH    H    H         0.000     -3.925   -1.807    2.389
 TE1           OAB    O    OH1       0.000     -2.616   -2.967    1.276
 TE1           HOAB   H    H         0.000     -1.738   -2.905    0.876
 TE1           CAG    C    CH2       0.000     -1.888   -1.465    3.023
 TE1           HAG    H    H         0.000     -2.072   -0.484    3.465
 TE1           HAGA   H    H         0.000     -0.888   -1.483    2.584
 TE1           CAF    C    CH1       0.000     -1.990   -2.542    4.106
 TE1           HAF    H    H         0.000     -1.893   -3.535    3.646
 TE1           CAE    C    CH3       0.000     -3.347   -2.434    4.805
 TE1           HAEB   H    H         0.000     -3.420   -3.179    5.555
 TE1           HAEA   H    H         0.000     -3.441   -1.477    5.249
 TE1           HAE    H    H         0.000     -4.122   -2.571    4.096
 TE1           CAA    C    CH3       0.000     -0.872   -2.343    5.131
 TE1           HAAB   H    H         0.000      0.068   -2.417    4.649
 TE1           HAAA   H    H         0.000     -0.965   -1.386    5.576
 TE1           HAA    H    H         0.000     -0.942   -3.088    5.881
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
 TE1      OAM    n/a    CAN    START
 TE1      CAN    OAM    CAS    .
 TE1      OAL    CAN    .      .
 TE1      CAS    CAN    CAT    .
 TE1      HAS    CAS    .      .
 TE1      CAT    CAS    CAP    .
 TE1      HAT    CAT    .      .
 TE1      CAP    CAT    CAO    .
 TE1      CAQ    CAP    CAK    .
 TE1      OAR    CAQ    HOAR   .
 TE1      HOAR   OAR    .      .
 TE1      CAK    CAQ    CAJ    .
 TE1      HAK    CAK    .      .
 TE1      CAJ    CAK    OAC    .
 TE1      OAC    CAJ    CAD    .
 TE1      CAD    OAC    HAD    .
 TE1      HADB   CAD    .      .
 TE1      HADA   CAD    .      .
 TE1      HAD    CAD    .      .
 TE1      CAO    CAP    CAI    .
 TE1      HAO    CAO    .      .
 TE1      CAI    CAO    CAH    .
 TE1      CAH    CAI    CAG    .
 TE1      HAH    CAH    .      .
 TE1      OAB    CAH    HOAB   .
 TE1      HOAB   OAB    .      .
 TE1      CAG    CAH    CAF    .
 TE1      HAG    CAG    .      .
 TE1      HAGA   CAG    .      .
 TE1      CAF    CAG    CAA    .
 TE1      HAF    CAF    .      .
 TE1      CAE    CAF    HAE    .
 TE1      HAEB   CAE    .      .
 TE1      HAEA   CAE    .      .
 TE1      HAE    CAE    .      .
 TE1      CAA    CAF    HAA    .
 TE1      HAAB   CAA    .      .
 TE1      HAAA   CAA    .      .
 TE1      HAA    CAA    .      END
 TE1      CAI    CAJ    .    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
 TE1      CAA    CAF       single      1.524    0.020
 TE1      OAB    CAH       single      1.432    0.020
 TE1      CAD    OAC       single      1.426    0.020
 TE1      OAC    CAJ       single      1.370    0.020
 TE1      CAE    CAF       single      1.524    0.020
 TE1      CAF    CAG       single      1.524    0.020
 TE1      CAG    CAH       single      1.524    0.020
 TE1      CAH    CAI       single      1.480    0.020
 TE1      CAI    CAJ       double      1.487    0.020
 TE1      CAI    CAO       single      1.390    0.020
 TE1      CAJ    CAK       single      1.390    0.020
 TE1      CAK    CAQ       double      1.390    0.020
 TE1      OAL    CAN       deloc       1.250    0.020
 TE1      CAN    OAM       deloc       1.250    0.020
 TE1      CAS    CAN       single      1.475    0.020
 TE1      CAO    CAP       double      1.390    0.020
 TE1      CAQ    CAP       single      1.487    0.020
 TE1      CAP    CAT       single      1.480    0.020
 TE1      OAR    CAQ       single      1.362    0.020
 TE1      CAT    CAS       double      1.330    0.020
 TE1      HAA    CAA       single      1.059    0.020
 TE1      HAAA   CAA       single      1.059    0.020
 TE1      HAAB   CAA       single      1.059    0.020
 TE1      HOAB   OAB       single      0.967    0.020
 TE1      HAD    CAD       single      1.059    0.020
 TE1      HADA   CAD       single      1.059    0.020
 TE1      HADB   CAD       single      1.059    0.020
 TE1      HAE    CAE       single      1.059    0.020
 TE1      HAEA   CAE       single      1.059    0.020
 TE1      HAEB   CAE       single      1.059    0.020
 TE1      HAF    CAF       single      1.099    0.020
 TE1      HAG    CAG       single      1.092    0.020
 TE1      HAGA   CAG       single      1.092    0.020
 TE1      HAH    CAH       single      1.099    0.020
 TE1      HAK    CAK       single      1.083    0.020
 TE1      HAO    CAO       single      1.083    0.020
 TE1      HOAR   OAR       single      0.967    0.020
 TE1      HAS    CAS       single      1.077    0.020
 TE1      HAT    CAT       single      1.077    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
 TE1      OAM    CAN    OAL     123.000    3.000
 TE1      OAM    CAN    CAS     120.000    3.000
 TE1      OAL    CAN    CAS     120.000    3.000
 TE1      CAN    CAS    HAS     120.000    3.000
 TE1      CAN    CAS    CAT     120.000    3.000
 TE1      HAS    CAS    CAT     120.000    3.000
 TE1      CAS    CAT    HAT     120.000    3.000
 TE1      CAS    CAT    CAP     120.000    3.000
 TE1      HAT    CAT    CAP     120.000    3.000
 TE1      CAT    CAP    CAQ     120.000    3.000
 TE1      CAT    CAP    CAO     120.000    3.000
 TE1      CAQ    CAP    CAO     120.000    3.000
 TE1      CAP    CAQ    OAR     120.000    3.000
 TE1      CAP    CAQ    CAK     120.000    3.000
 TE1      OAR    CAQ    CAK     120.000    3.000
 TE1      CAQ    OAR    HOAR    109.470    3.000
 TE1      CAQ    CAK    HAK     120.000    3.000
 TE1      CAQ    CAK    CAJ     120.000    3.000
 TE1      HAK    CAK    CAJ     120.000    3.000
 TE1      CAK    CAJ    OAC     120.000    3.000
 TE1      CAK    CAJ    CAI     120.000    3.000
 TE1      OAC    CAJ    CAI     120.000    3.000
 TE1      CAJ    OAC    CAD     120.000    3.000
 TE1      OAC    CAD    HADB    109.470    3.000
 TE1      OAC    CAD    HADA    109.470    3.000
 TE1      OAC    CAD    HAD     109.470    3.000
 TE1      HADB   CAD    HADA    109.470    3.000
 TE1      HADB   CAD    HAD     109.470    3.000
 TE1      HADA   CAD    HAD     109.470    3.000
 TE1      CAP    CAO    HAO     120.000    3.000
 TE1      CAP    CAO    CAI     120.000    3.000
 TE1      HAO    CAO    CAI     120.000    3.000
 TE1      CAO    CAI    CAH     120.000    3.000
 TE1      CAO    CAI    CAJ     120.000    3.000
 TE1      CAH    CAI    CAJ     120.000    3.000
 TE1      CAI    CAH    HAH     109.470    3.000
 TE1      CAI    CAH    OAB     109.470    3.000
 TE1      CAI    CAH    CAG     109.470    3.000
 TE1      HAH    CAH    OAB     109.470    3.000
 TE1      HAH    CAH    CAG     108.340    3.000
 TE1      OAB    CAH    CAG     109.470    3.000
 TE1      CAH    OAB    HOAB    109.470    3.000
 TE1      CAH    CAG    HAG     109.470    3.000
 TE1      CAH    CAG    HAGA    109.470    3.000
 TE1      CAH    CAG    CAF     111.000    3.000
 TE1      HAG    CAG    HAGA    107.900    3.000
 TE1      HAG    CAG    CAF     109.470    3.000
 TE1      HAGA   CAG    CAF     109.470    3.000
 TE1      CAG    CAF    HAF     108.340    3.000
 TE1      CAG    CAF    CAE     111.000    3.000
 TE1      CAG    CAF    CAA     111.000    3.000
 TE1      HAF    CAF    CAE     108.340    3.000
 TE1      HAF    CAF    CAA     108.340    3.000
 TE1      CAE    CAF    CAA     111.000    3.000
 TE1      CAF    CAE    HAEB    109.470    3.000
 TE1      CAF    CAE    HAEA    109.470    3.000
 TE1      CAF    CAE    HAE     109.470    3.000
 TE1      HAEB   CAE    HAEA    109.470    3.000
 TE1      HAEB   CAE    HAE     109.470    3.000
 TE1      HAEA   CAE    HAE     109.470    3.000
 TE1      CAF    CAA    HAAB    109.470    3.000
 TE1      CAF    CAA    HAAA    109.470    3.000
 TE1      CAF    CAA    HAA     109.470    3.000
 TE1      HAAB   CAA    HAAA    109.470    3.000
 TE1      HAAB   CAA    HAA     109.470    3.000
 TE1      HAAA   CAA    HAA     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
 TE1      var_1    OAM    CAN    CAS    CAT       -6.885   20.000   1
 TE1      CONST_1  CAN    CAS    CAT    CAP      -10.342    0.000   0
 TE1      var_2    CAS    CAT    CAP    CAO      -45.656   20.000   1
 TE1      CONST_2  CAT    CAP    CAQ    CAK      180.000    0.000   0
 TE1      var_3    CAP    CAQ    OAR    HOAR     -89.681   20.000   1
 TE1      CONST_3  CAP    CAQ    CAK    CAJ        0.000    0.000   0
 TE1      CONST_4  CAQ    CAK    CAJ    OAC      180.000    0.000   0
 TE1      var_4    CAK    CAJ    OAC    CAD        0.029   20.000   1
 TE1      var_5    CAJ    OAC    CAD    HAD      179.988   20.000   1
 TE1      CONST_5  CAT    CAP    CAO    CAI      180.000    0.000   0
 TE1      CONST_6  CAP    CAO    CAI    CAH      180.000    0.000   0
 TE1      CONST_7  CAO    CAI    CAJ    CAK        0.000    0.000   0
 TE1      var_6    CAO    CAI    CAH    CAG       94.708   20.000   1
 TE1      var_7    CAI    CAH    OAB    HOAB      60.036   20.000   1
 TE1      var_8    CAI    CAH    CAG    CAF      174.996   20.000   3
 TE1      var_9    CAH    CAG    CAF    CAA      175.016   20.000   3
 TE1      var_10   CAG    CAF    CAE    HAE       59.985   20.000   3
 TE1      var_11   CAG    CAF    CAA    HAA      179.997   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
 TE1      chir_01  CAF    CAA    CAE    CAG       negativ
 TE1      chir_02  CAH    OAB    CAG    CAI       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
 TE1      plan-1    CAI       0.020
 TE1      plan-1    CAH       0.020
 TE1      plan-1    CAJ       0.020
 TE1      plan-1    CAO       0.020
 TE1      plan-1    CAK       0.020
 TE1      plan-1    CAP       0.020
 TE1      plan-1    CAQ       0.020
 TE1      plan-1    OAC       0.020
 TE1      plan-1    HAK       0.020
 TE1      plan-1    HAO       0.020
 TE1      plan-1    CAT       0.020
 TE1      plan-1    OAR       0.020
 TE1      plan-1    HAT       0.020
 TE1      plan-2    CAN       0.020
 TE1      plan-2    OAL       0.020
 TE1      plan-2    OAM       0.020
 TE1      plan-2    CAS       0.020
 TE1      plan-2    HAS       0.020
 TE1      plan-3    CAS       0.020
 TE1      plan-3    CAN       0.020
 TE1      plan-3    CAT       0.020
 TE1      plan-3    HAS       0.020
 TE1      plan-3    CAP       0.020
 TE1      plan-3    HAT       0.020
# ------------------------------------------------------
