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
END      END '1,6:5,9:8,12:11,16-TETRAANHYDRO-2,3,' non-polymer        48  24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_END
#
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
 END           OAA    O    OH1       0.000      0.000    0.000    0.000
 END           HAA    H    H         0.000      0.876   -0.344    0.222
 END           CAI    C    CH2       0.000     -0.153    1.306    0.559
 END           HAI1   H    H         0.000      0.614    1.968    0.152
 END           HAI2   H    H         0.000     -0.047    1.252    1.645
 END           CAS    C    CH1       0.000     -1.539    1.852    0.208
 END           HAS    H    H         0.000     -1.661    1.840   -0.884
 END           CAP    C    CH1       0.000     -1.645    3.283    0.699
 END           HAP    H    H         0.000     -1.599    3.294    1.797
 END           OAB    O    OH1       0.000     -0.554    4.045    0.175
 END           HAB    H    H         0.000     -0.610    4.953    0.499
 END           OAN    O    O2        0.000     -2.516    1.022    0.784
 END           CAT    C    CH1       0.000     -3.784    0.924    0.207
 END           HAT    H    H         0.000     -3.652    0.904   -0.884
 END           CAQ    C    CH1       0.000     -4.675    2.108    0.540
 END           HAQ    H    H         0.000     -4.822    2.111    1.629
 END           CAG    C    C1        0.000     -4.092    3.421    0.168
 END           HAG    H    H         0.000     -4.807    4.104   -0.260
 END           CAF    C    C1        0.000     -2.933    3.894    0.254
 END           HAF    H    H         0.000     -2.853    4.925   -0.048
 END           CAK    C    CH2       0.000     -4.470   -0.386    0.614
 END           HAK1   H    H         0.000     -4.603   -0.413    1.697
 END           HAK2   H    H         0.000     -3.860   -1.236    0.301
 END           CAV    C    CH1       0.000     -5.837   -0.457   -0.072
 END           HAV    H    H         0.000     -5.704   -0.463   -1.163
 END           CAX    C    CH1       0.000     -6.657    0.772    0.341
 END           HAX    H    H         0.000     -6.794    0.778    1.431
 END           OAM    O    O2        0.000     -5.962    1.950   -0.064
 END           OAO    O    O2        0.000     -6.534   -1.634    0.333
 END           CAU    C    CH1       0.000     -7.816   -1.795   -0.283
 END           HAU    H    H         0.000     -7.686   -1.865   -1.372
 END           CAW    C    CH1       0.000     -8.714   -0.612    0.039
 END           HAW    H    H         0.000     -8.894   -0.599    1.123
 END           CAR    C    CH1       0.000     -8.020    0.700   -0.351
 END           HAR    H    H         0.000     -7.882    0.734   -1.440
 END           OAC    O    OH1       0.000     -8.824    1.807    0.064
 END           HAC    H    H         0.000     -9.685    1.761   -0.373
 END           CAJ    C    CH2       0.000     -8.445   -3.094    0.234
 END           HAJ1   H    H         0.000     -8.974   -2.903    1.170
 END           HAJ2   H    H         0.000     -7.666   -3.841    0.404
 END           CAE    C    C1        0.000     -9.417   -3.605   -0.802
 END           HAE    H    H         0.000     -9.189   -4.495   -1.365
 END           CAD    C    C1        0.000    -10.531   -2.968   -1.013
 END           HAD    H    H         0.000    -11.226   -3.323   -1.755
 END           CAH    C    CH2       0.000    -10.844   -1.723   -0.209
 END           HAH2   H    H         0.000    -10.693   -1.924    0.854
 END           HAH1   H    H         0.000    -11.881   -1.426   -0.378
 END           OAL    O    O2        0.000     -9.973   -0.673   -0.624
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
 END      OAA    n/a    CAI    START
 END      HAA    OAA    .      .
 END      CAI    OAA    CAS    .
 END      HAI1   CAI    .      .
 END      HAI2   CAI    .      .
 END      CAS    CAI    OAN    .
 END      HAS    CAS    .      .
 END      CAP    CAS    OAB    .
 END      HAP    CAP    .      .
 END      OAB    CAP    HAB    .
 END      HAB    OAB    .      .
 END      OAN    CAS    CAT    .
 END      CAT    OAN    CAK    .
 END      HAT    CAT    .      .
 END      CAQ    CAT    CAG    .
 END      HAQ    CAQ    .      .
 END      CAG    CAQ    CAF    .
 END      HAG    CAG    .      .
 END      CAF    CAG    HAF    .
 END      HAF    CAF    .      .
 END      CAK    CAT    CAV    .
 END      HAK1   CAK    .      .
 END      HAK2   CAK    .      .
 END      CAV    CAK    OAO    .
 END      HAV    CAV    .      .
 END      CAX    CAV    OAM    .
 END      HAX    CAX    .      .
 END      OAM    CAX    .      .
 END      OAO    CAV    CAU    .
 END      CAU    OAO    CAJ    .
 END      HAU    CAU    .      .
 END      CAW    CAU    CAR    .
 END      HAW    CAW    .      .
 END      CAR    CAW    OAC    .
 END      HAR    CAR    .      .
 END      OAC    CAR    HAC    .
 END      HAC    OAC    .      .
 END      CAJ    CAU    CAE    .
 END      HAJ1   CAJ    .      .
 END      HAJ2   CAJ    .      .
 END      CAE    CAJ    CAD    .
 END      HAE    CAE    .      .
 END      CAD    CAE    CAH    .
 END      HAD    CAD    .      .
 END      CAH    CAD    OAL    .
 END      HAH2   CAH    .      .
 END      HAH1   CAH    .      .
 END      OAL    CAH    .      END
 END      CAP    CAF    .    ADD
 END      CAQ    OAM    .    ADD
 END      CAX    CAR    .    ADD
 END      CAW    OAL    .    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
 END      OAB    CAP       single      1.432    0.020
 END      HAB    OAB       single      0.967    0.020
 END      CAP    CAF       single      1.510    0.020
 END      CAP    CAS       single      1.524    0.020
 END      HAP    CAP       single      1.099    0.020
 END      CAF    CAG       double      1.330    0.020
 END      HAF    CAF       single      1.077    0.020
 END      CAG    CAQ       single      1.510    0.020
 END      HAG    CAG       single      1.077    0.020
 END      CAQ    OAM       single      1.426    0.020
 END      CAQ    CAT       single      1.524    0.020
 END      HAQ    CAQ       single      1.099    0.020
 END      OAM    CAX       single      1.426    0.020
 END      CAX    CAR       single      1.524    0.020
 END      CAX    CAV       single      1.524    0.020
 END      HAX    CAX       single      1.099    0.020
 END      CAR    CAW       single      1.524    0.020
 END      HAR    CAR       single      1.099    0.020
 END      OAC    CAR       single      1.432    0.020
 END      HAC    OAC       single      0.967    0.020
 END      CAW    OAL       single      1.426    0.020
 END      CAW    CAU       single      1.524    0.020
 END      HAW    CAW       single      1.099    0.020
 END      OAL    CAH       single      1.426    0.020
 END      CAH    CAD       single      1.510    0.020
 END      HAH1   CAH       single      1.092    0.020
 END      HAH2   CAH       single      1.092    0.020
 END      CAD    CAE       double      1.330    0.020
 END      HAD    CAD       single      1.077    0.020
 END      CAE    CAJ       single      1.510    0.020
 END      HAE    CAE       single      1.077    0.020
 END      CAJ    CAU       single      1.524    0.020
 END      HAJ1   CAJ       single      1.092    0.020
 END      HAJ2   CAJ       single      1.092    0.020
 END      CAU    OAO       single      1.426    0.020
 END      HAU    CAU       single      1.099    0.020
 END      OAO    CAV       single      1.426    0.020
 END      CAV    CAK       single      1.524    0.020
 END      HAV    CAV       single      1.099    0.020
 END      CAK    CAT       single      1.524    0.020
 END      HAK1   CAK       single      1.092    0.020
 END      HAK2   CAK       single      1.092    0.020
 END      CAT    OAN       single      1.426    0.020
 END      HAT    CAT       single      1.099    0.020
 END      OAN    CAS       single      1.426    0.020
 END      CAS    CAI       single      1.524    0.020
 END      HAS    CAS       single      1.099    0.020
 END      CAI    OAA       single      1.432    0.020
 END      HAI1   CAI       single      1.092    0.020
 END      HAI2   CAI       single      1.092    0.020
 END      HAA    OAA       single      0.967    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
 END      HAA    OAA    CAI     109.470    3.000
 END      OAA    CAI    HAI1    109.470    3.000
 END      OAA    CAI    HAI2    109.470    3.000
 END      OAA    CAI    CAS     109.470    3.000
 END      HAI1   CAI    HAI2    107.900    3.000
 END      HAI1   CAI    CAS     109.470    3.000
 END      HAI2   CAI    CAS     109.470    3.000
 END      CAI    CAS    HAS     108.340    3.000
 END      CAI    CAS    CAP     111.000    3.000
 END      CAI    CAS    OAN     109.470    3.000
 END      HAS    CAS    CAP     108.340    3.000
 END      HAS    CAS    OAN     109.470    3.000
 END      CAP    CAS    OAN     109.470    3.000
 END      CAS    CAP    HAP     108.340    3.000
 END      CAS    CAP    OAB     109.470    3.000
 END      CAS    CAP    CAF     109.470    3.000
 END      HAP    CAP    OAB     109.470    3.000
 END      HAP    CAP    CAF     108.810    3.000
 END      OAB    CAP    CAF     109.470    3.000
 END      CAP    OAB    HAB     109.470    3.000
 END      CAS    OAN    CAT     111.800    3.000
 END      OAN    CAT    HAT     109.470    3.000
 END      OAN    CAT    CAQ     109.470    3.000
 END      OAN    CAT    CAK     109.470    3.000
 END      HAT    CAT    CAQ     108.340    3.000
 END      HAT    CAT    CAK     108.340    3.000
 END      CAQ    CAT    CAK     111.000    3.000
 END      CAT    CAQ    HAQ     108.340    3.000
 END      CAT    CAQ    CAG     109.470    3.000
 END      CAT    CAQ    OAM     109.470    3.000
 END      HAQ    CAQ    CAG     108.810    3.000
 END      HAQ    CAQ    OAM     109.470    3.000
 END      CAG    CAQ    OAM     109.500    3.000
 END      CAQ    CAG    HAG     120.000    3.000
 END      CAQ    CAG    CAF     120.000    3.000
 END      HAG    CAG    CAF     120.000    3.000
 END      CAG    CAF    HAF     120.000    3.000
 END      CAG    CAF    CAP     120.000    3.000
 END      HAF    CAF    CAP     120.000    3.000
 END      CAT    CAK    HAK1    109.470    3.000
 END      CAT    CAK    HAK2    109.470    3.000
 END      CAT    CAK    CAV     111.000    3.000
 END      HAK1   CAK    HAK2    107.900    3.000
 END      HAK1   CAK    CAV     109.470    3.000
 END      HAK2   CAK    CAV     109.470    3.000
 END      CAK    CAV    HAV     108.340    3.000
 END      CAK    CAV    CAX     111.000    3.000
 END      CAK    CAV    OAO     109.470    3.000
 END      HAV    CAV    CAX     108.340    3.000
 END      HAV    CAV    OAO     109.470    3.000
 END      CAX    CAV    OAO     109.470    3.000
 END      CAV    CAX    HAX     108.340    3.000
 END      CAV    CAX    OAM     109.470    3.000
 END      CAV    CAX    CAR     111.000    3.000
 END      HAX    CAX    OAM     109.470    3.000
 END      HAX    CAX    CAR     108.340    3.000
 END      OAM    CAX    CAR     109.470    3.000
 END      CAX    OAM    CAQ     111.800    3.000
 END      CAV    OAO    CAU     111.800    3.000
 END      OAO    CAU    HAU     109.470    3.000
 END      OAO    CAU    CAW     109.470    3.000
 END      OAO    CAU    CAJ     109.470    3.000
 END      HAU    CAU    CAW     108.340    3.000
 END      HAU    CAU    CAJ     108.340    3.000
 END      CAW    CAU    CAJ     111.000    3.000
 END      CAU    CAW    HAW     108.340    3.000
 END      CAU    CAW    CAR     111.000    3.000
 END      CAU    CAW    OAL     109.470    3.000
 END      HAW    CAW    CAR     108.340    3.000
 END      HAW    CAW    OAL     109.470    3.000
 END      CAR    CAW    OAL     109.470    3.000
 END      CAW    CAR    HAR     108.340    3.000
 END      CAW    CAR    OAC     109.470    3.000
 END      CAW    CAR    CAX     111.000    3.000
 END      HAR    CAR    OAC     109.470    3.000
 END      HAR    CAR    CAX     108.340    3.000
 END      OAC    CAR    CAX     109.470    3.000
 END      CAR    OAC    HAC     109.470    3.000
 END      CAU    CAJ    HAJ1    109.470    3.000
 END      CAU    CAJ    HAJ2    109.470    3.000
 END      CAU    CAJ    CAE     109.470    3.000
 END      HAJ1   CAJ    HAJ2    107.900    3.000
 END      HAJ1   CAJ    CAE     109.470    3.000
 END      HAJ2   CAJ    CAE     109.470    3.000
 END      CAJ    CAE    HAE     120.000    3.000
 END      CAJ    CAE    CAD     120.000    3.000
 END      HAE    CAE    CAD     120.000    3.000
 END      CAE    CAD    HAD     120.000    3.000
 END      CAE    CAD    CAH     120.000    3.000
 END      HAD    CAD    CAH     120.000    3.000
 END      CAD    CAH    HAH2    109.470    3.000
 END      CAD    CAH    HAH1    109.470    3.000
 END      CAD    CAH    OAL     109.500    3.000
 END      HAH2   CAH    HAH1    107.900    3.000
 END      HAH2   CAH    OAL     109.470    3.000
 END      HAH1   CAH    OAL     109.470    3.000
 END      CAH    OAL    CAW     111.800    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
 END      var_1    HAA    OAA    CAI    CAS      179.995   20.000   1
 END      var_2    OAA    CAI    CAS    OAN       62.407   20.000   3
 END      var_3    CAI    CAS    CAP    OAB       54.007   20.000   3
 END      var_4    CAS    CAP    CAF    CAG       39.019   20.000   1
 END      var_5    CAS    CAP    OAB    HAB     -179.009   20.000   1
 END      var_6    CAI    CAS    OAN    CAT     -153.082   20.000   1
 END      var_7    CAS    OAN    CAT    CAK      157.294   20.000   1
 END      var_8    OAN    CAT    CAQ    CAG       60.000   20.000   3
 END      var_9    CAT    CAQ    OAM    CAX       60.000   20.000   1
 END      var_10   CAT    CAQ    CAG    CAF      -40.860   20.000   1
 END      CONST_1  CAQ    CAG    CAF    CAP        4.113    0.000   0
 END      var_11   OAN    CAT    CAK    CAV      180.000   20.000   3
 END      var_12   CAT    CAK    CAV    OAO      180.000   20.000   3
 END      var_13   CAK    CAV    CAX    OAM       60.000   20.000   3
 END      var_14   CAV    CAX    CAR    CAW       60.000   20.000   3
 END      var_15   CAV    CAX    OAM    CAQ      -60.000   20.000   1
 END      var_16   CAK    CAV    OAO    CAU      180.000   20.000   1
 END      var_17   CAV    OAO    CAU    CAJ      180.000   20.000   1
 END      var_18   OAO    CAU    CAW    CAR       60.000   20.000   3
 END      var_19   CAU    CAW    OAL    CAH       67.196   20.000   1
 END      var_20   CAU    CAW    CAR    OAC      180.000   20.000   3
 END      var_21   CAW    CAR    OAC    HAC      -60.344   20.000   1
 END      var_22   OAO    CAU    CAJ    CAE     -154.174   20.000   3
 END      var_23   CAU    CAJ    CAE    CAD      -70.279   20.000   1
 END      CONST_2  CAJ    CAE    CAD    CAH       -0.389    0.000   0
 END      var_24   CAE    CAD    CAH    OAL       70.480   20.000   1
 END      var_25   CAD    CAH    OAL    CAW      -87.186   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
 END      chir_01  CAP    OAB    CAF    CAS       negativ
 END      chir_02  CAQ    CAG    OAM    CAT       negativ
 END      chir_03  CAX    OAM    CAR    CAV       negativ
 END      chir_04  CAR    CAX    OAC    CAW       positiv
 END      chir_05  CAW    CAR    OAL    CAU       negativ
 END      chir_06  CAU    CAW    CAJ    OAO       positiv
 END      chir_07  CAV    CAX    OAO    CAK       positiv
 END      chir_08  CAT    CAQ    CAK    OAN       positiv
 END      chir_09  CAS    CAP    OAN    CAI       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
 END      plan-1    CAF       0.020
 END      plan-1    CAP       0.020
 END      plan-1    CAG       0.020
 END      plan-1    HAF       0.020
 END      plan-1    CAQ       0.020
 END      plan-1    HAG       0.020
 END      plan-2    CAD       0.020
 END      plan-2    CAH       0.020
 END      plan-2    CAE       0.020
 END      plan-2    HAD       0.020
 END      plan-2    CAJ       0.020
 END      plan-2    HAE       0.020
# ------------------------------------------------------
