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
CAK      CAK '[(1R,2R,3S,4S,5R)-2,3,4,5-TETRAHYDRO' non-polymer        29  16 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CAK
#
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
 CAK           OAP    O    OP       -0.666      0.000    0.000    0.000
 CAK           PAM    P    P         0.000     -0.985    1.074   -0.407
 CAK           OAN    O    OP       -0.666     -1.204    1.017   -1.903
 CAK           OAO    O    OP       -0.666     -0.435    2.432   -0.029
 CAK           OAL    O    O2        0.000     -2.386    0.833    0.350
 CAK           CAK    C    CH2       0.000     -2.909   -0.405   -0.135
 CAK           HAK1   H    H         0.000     -2.204   -1.209    0.086
 CAK           HAK2   H    H         0.000     -3.058   -0.338   -1.214
 CAK           CAF    C    CH1       0.000     -4.247   -0.696    0.549
 CAK           HAF    H    H         0.000     -4.114   -0.674    1.639
 CAK           CAE    C    CH2       0.000     -5.270    0.365    0.138
 CAK           HAE1   H    H         0.000     -5.401    0.344   -0.946
 CAK           HAE2   H    H         0.000     -4.911    1.351    0.441
 CAK           CAD    C    CH1       0.000     -6.608    0.075    0.821
 CAK           HAD    H    H         0.000     -6.474    0.097    1.912
 CAK           OAJ    O    OH1       0.000     -7.564    1.066    0.438
 CAK           HAJ    H    H         0.000     -8.409    0.882    0.871
 CAK           CAC    C    CH1       0.000     -7.108   -1.307    0.396
 CAK           HAC    H    H         0.000     -7.241   -1.329   -0.694
 CAK           OAI    O    OH1       0.000     -8.358   -1.579    1.035
 CAK           HAI    H    H         0.000     -9.004   -0.908    0.775
 CAK           CAB    C    CH1       0.000     -6.085   -2.368    0.807
 CAK           HAB    H    H         0.000     -5.952   -2.346    1.897
 CAK           OAH    O    OH1       0.000     -6.552   -3.659    0.411
 CAK           HAH    H    H         0.000     -7.397   -3.841    0.843
 CAK           CAA    C    CH1       0.000     -4.747   -2.078    0.123
 CAK           HAA    H    H         0.000     -4.880   -2.100   -0.967
 CAK           OAG    O    OH1       0.000     -3.791   -3.068    0.507
 CAK           HAG    H    H         0.000     -4.108   -3.941    0.239
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
 CAK      OAP    n/a    PAM    START
 CAK      PAM    OAP    OAL    .
 CAK      OAN    PAM    .      .
 CAK      OAO    PAM    .      .
 CAK      OAL    PAM    CAK    .
 CAK      CAK    OAL    CAF    .
 CAK      HAK1   CAK    .      .
 CAK      HAK2   CAK    .      .
 CAK      CAF    CAK    CAE    .
 CAK      HAF    CAF    .      .
 CAK      CAE    CAF    CAD    .
 CAK      HAE1   CAE    .      .
 CAK      HAE2   CAE    .      .
 CAK      CAD    CAE    CAC    .
 CAK      HAD    CAD    .      .
 CAK      OAJ    CAD    HAJ    .
 CAK      HAJ    OAJ    .      .
 CAK      CAC    CAD    CAB    .
 CAK      HAC    CAC    .      .
 CAK      OAI    CAC    HAI    .
 CAK      HAI    OAI    .      .
 CAK      CAB    CAC    CAA    .
 CAK      HAB    CAB    .      .
 CAK      OAH    CAB    HAH    .
 CAK      HAH    OAH    .      .
 CAK      CAA    CAB    OAG    .
 CAK      HAA    CAA    .      .
 CAK      OAG    CAA    HAG    .
 CAK      HAG    OAG    .      END
 CAK      CAF    CAA    .    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
 CAK      OAN    PAM       deloc       1.510    0.020
 CAK      OAO    PAM       deloc       1.510    0.020
 CAK      PAM    OAP       deloc       1.510    0.020
 CAK      OAL    PAM       single      1.610    0.020
 CAK      CAK    OAL       single      1.426    0.020
 CAK      CAF    CAK       single      1.524    0.020
 CAK      HAK1   CAK       single      1.092    0.020
 CAK      HAK2   CAK       single      1.092    0.020
 CAK      CAF    CAA       single      1.524    0.020
 CAK      CAE    CAF       single      1.524    0.020
 CAK      HAF    CAF       single      1.099    0.020
 CAK      OAG    CAA       single      1.432    0.020
 CAK      CAA    CAB       single      1.524    0.020
 CAK      HAA    CAA       single      1.099    0.020
 CAK      HAG    OAG       single      0.967    0.020
 CAK      OAH    CAB       single      1.432    0.020
 CAK      CAB    CAC       single      1.524    0.020
 CAK      HAB    CAB       single      1.099    0.020
 CAK      HAH    OAH       single      0.967    0.020
 CAK      OAI    CAC       single      1.432    0.020
 CAK      CAC    CAD       single      1.524    0.020
 CAK      HAC    CAC       single      1.099    0.020
 CAK      HAI    OAI       single      0.967    0.020
 CAK      OAJ    CAD       single      1.432    0.020
 CAK      CAD    CAE       single      1.524    0.020
 CAK      HAD    CAD       single      1.099    0.020
 CAK      HAJ    OAJ       single      0.967    0.020
 CAK      HAE1   CAE       single      1.092    0.020
 CAK      HAE2   CAE       single      1.092    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
 CAK      OAP    PAM    OAN     119.900    3.000
 CAK      OAP    PAM    OAO     119.900    3.000
 CAK      OAP    PAM    OAL     108.200    3.000
 CAK      OAN    PAM    OAO     119.900    3.000
 CAK      OAN    PAM    OAL     108.200    3.000
 CAK      OAO    PAM    OAL     108.200    3.000
 CAK      PAM    OAL    CAK     120.500    3.000
 CAK      OAL    CAK    HAK1    109.470    3.000
 CAK      OAL    CAK    HAK2    109.470    3.000
 CAK      OAL    CAK    CAF     109.470    3.000
 CAK      HAK1   CAK    HAK2    107.900    3.000
 CAK      HAK1   CAK    CAF     109.470    3.000
 CAK      HAK2   CAK    CAF     109.470    3.000
 CAK      CAK    CAF    HAF     108.340    3.000
 CAK      CAK    CAF    CAE     109.470    3.000
 CAK      CAK    CAF    CAA     111.000    3.000
 CAK      HAF    CAF    CAE     108.340    3.000
 CAK      HAF    CAF    CAA     108.340    3.000
 CAK      CAE    CAF    CAA     111.000    3.000
 CAK      CAF    CAE    HAE1    109.470    3.000
 CAK      CAF    CAE    HAE2    109.470    3.000
 CAK      CAF    CAE    CAD     111.000    3.000
 CAK      HAE1   CAE    HAE2    107.900    3.000
 CAK      HAE1   CAE    CAD     109.470    3.000
 CAK      HAE2   CAE    CAD     109.470    3.000
 CAK      CAE    CAD    HAD     108.340    3.000
 CAK      CAE    CAD    OAJ     109.470    3.000
 CAK      CAE    CAD    CAC     111.000    3.000
 CAK      HAD    CAD    OAJ     109.470    3.000
 CAK      HAD    CAD    CAC     108.340    3.000
 CAK      OAJ    CAD    CAC     109.470    3.000
 CAK      CAD    OAJ    HAJ     109.470    3.000
 CAK      CAD    CAC    HAC     108.340    3.000
 CAK      CAD    CAC    OAI     109.470    3.000
 CAK      CAD    CAC    CAB     111.000    3.000
 CAK      HAC    CAC    OAI     109.470    3.000
 CAK      HAC    CAC    CAB     108.340    3.000
 CAK      OAI    CAC    CAB     109.470    3.000
 CAK      CAC    OAI    HAI     109.470    3.000
 CAK      CAC    CAB    HAB     108.340    3.000
 CAK      CAC    CAB    OAH     109.470    3.000
 CAK      CAC    CAB    CAA     111.000    3.000
 CAK      HAB    CAB    OAH     109.470    3.000
 CAK      HAB    CAB    CAA     108.340    3.000
 CAK      OAH    CAB    CAA     109.470    3.000
 CAK      CAB    OAH    HAH     109.470    3.000
 CAK      CAB    CAA    HAA     108.340    3.000
 CAK      CAB    CAA    OAG     109.470    3.000
 CAK      CAB    CAA    CAF     111.000    3.000
 CAK      HAA    CAA    OAG     109.470    3.000
 CAK      HAA    CAA    CAF     108.340    3.000
 CAK      OAG    CAA    CAF     109.470    3.000
 CAK      CAA    OAG    HAG     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
 CAK      var_1    OAP    PAM    OAL    CAK      -64.993   20.000   1
 CAK      var_2    PAM    OAL    CAK    CAF      179.966   20.000   1
 CAK      var_3    OAL    CAK    CAF    CAE       64.987   20.000   3
 CAK      var_4    CAK    CAF    CAA    CAB      180.000   20.000   3
 CAK      var_5    CAK    CAF    CAE    CAD      180.000   20.000   3
 CAK      var_6    CAF    CAE    CAD    CAC      -60.000   20.000   3
 CAK      var_7    CAE    CAD    OAJ    HAJ     -179.979   20.000   1
 CAK      var_8    CAE    CAD    CAC    CAB       60.000   20.000   3
 CAK      var_9    CAD    CAC    OAI    HAI       59.985   20.000   1
 CAK      var_10   CAD    CAC    CAB    CAA      -60.000   20.000   3
 CAK      var_11   CAC    CAB    OAH    HAH      -60.051   20.000   1
 CAK      var_12   CAC    CAB    CAA    OAG      180.000   20.000   3
 CAK      var_13   CAB    CAA    OAG    HAG       59.964   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
 CAK      chir_01  CAF    CAK    CAA    CAE       positiv
 CAK      chir_02  CAA    CAF    OAG    CAB       negativ
 CAK      chir_03  CAB    CAA    OAH    CAC       positiv
 CAK      chir_04  CAC    CAB    OAI    CAD       negativ
 CAK      chir_05  CAD    CAC    OAJ    CAE       positiv
# ------------------------------------------------------
