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
KTL      KTL '"(1S,2R,3R,4S)-1-{(1S)-2-[(2R,3S,4S)' non-polymer        51  26 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_KTL
#
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
 KTL           OAK    O    OS        0.000      0.000    0.000    0.000
 KTL           SAZ    S    ST        0.000     -0.886    0.862    0.766
 KTL           OAI    O    OS        0.000     -0.157    1.694    1.711
 KTL           OAJ    O    OS       -1.000     -1.760    1.648   -0.092
 KTL           OAP    O    O2        0.000     -1.785   -0.051    1.588
 KTL           CAX    C    CH1       0.000     -2.309   -1.161    0.857
 KTL           HAX    H    H         0.000     -1.858   -1.186   -0.145
 KTL           CAV    C    CH1       0.000     -1.982   -2.460    1.596
 KTL           HAV    H    H         0.000     -2.373   -3.315    1.026
 KTL           OAH    O    OH1       0.000     -2.584   -2.436    2.891
 KTL           HOAH   H    H         0.000     -2.240   -1.684    3.392
 KTL           CAT    C    CH1       0.000     -0.465   -2.595    1.742
 KTL           HAT    H    H         0.000     -0.060   -1.687    2.210
 KTL           OAF    O    OH1       0.000      0.124   -2.768    0.451
 KTL           HOAF   H    H         0.000     -0.232   -3.567    0.039
 KTL           CAQ    C    CH1       0.000     -0.141   -3.807    2.616
 KTL           HAQ    H    H         0.000     -0.516   -3.635    3.635
 KTL           OAC    O    OH1       0.000     -0.767   -4.969    2.069
 KTL           HOAC   H    H         0.000     -0.436   -5.121    1.173
 KTL           CAL    C    CH2       0.000      1.373   -4.015    2.660
 KTL           HAL    H    H         0.000      1.857   -3.095    2.994
 KTL           HALA   H    H         0.000      1.734   -4.273    1.662
 KTL           OAA    O    OH1       0.000      1.683   -5.075    3.569
 KTL           HOAA   H    H         0.000      2.640   -5.206    3.597
 KTL           CAS    C    CH1       0.000     -3.828   -1.016    0.729
 KTL           HAS    H    H         0.000     -4.278   -0.991    1.731
 KTL           OAE    O    OH1       0.000     -4.353   -2.126   -0.002
 KTL           HOAE   H    H         0.000     -3.956   -2.148   -0.883
 KTL           CAO    C    CH2       0.000     -4.156    0.282   -0.009
 KTL           HAO    H    H         0.000     -3.783    0.222   -1.034
 KTL           H23    H    H         0.000     -3.678    1.121    0.501
 KTL           SAY    S    ST        1.000     -5.953    0.529   -0.030
 KTL           HSAY   H    H         0.000     -6.531    0.565    1.058
 KTL           CAN    C    CH2       0.000     -6.528   -0.725   -1.248
 KTL           H22    H    H         0.000     -6.971   -1.610   -0.787
 KTL           HAN    H    H         0.000     -5.755   -1.033   -1.956
 KTL           CAW    C    CH1       0.000     -6.159    1.975   -1.140
 KTL           H24    H    H         0.000     -5.193    2.257   -1.583
 KTL           CAM    C    CH2       0.000     -6.757    3.155   -0.371
 KTL           HAM    H    H         0.000     -6.031    3.519    0.359
 KTL           HAMA   H    H         0.000     -7.662    2.830    0.148
 KTL           OAB    O    OH1       0.000     -7.081    4.203   -1.285
 KTL           HOAB   H    H         0.000     -7.460    4.948   -0.800
 KTL           CAU    C    CH1       0.000     -7.129    1.501   -2.233
 KTL           HAU    H    H         0.000     -7.994    2.180   -2.259
 KTL           OAG    O    OH1       0.000     -6.464    1.555   -3.497
 KTL           HOAG   H    H         0.000     -7.088    1.326   -4.199
 KTL           CAR    C    CH1       0.000     -7.627    0.075   -1.996
 KTL           HAR    H    H         0.000     -7.839   -0.406   -2.961
 KTL           OAD    O    OH1       0.000     -8.817    0.108   -1.206
 KTL           HOAD   H    H         0.000     -9.139   -0.794   -1.071
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
 KTL      OAK    n/a    SAZ    START
 KTL      SAZ    OAK    OAP    .
 KTL      OAI    SAZ    .      .
 KTL      OAJ    SAZ    .      .
 KTL      OAP    SAZ    CAX    .
 KTL      CAX    OAP    CAS    .
 KTL      HAX    CAX    .      .
 KTL      CAV    CAX    CAT    .
 KTL      HAV    CAV    .      .
 KTL      OAH    CAV    HOAH   .
 KTL      HOAH   OAH    .      .
 KTL      CAT    CAV    CAQ    .
 KTL      HAT    CAT    .      .
 KTL      OAF    CAT    HOAF   .
 KTL      HOAF   OAF    .      .
 KTL      CAQ    CAT    CAL    .
 KTL      HAQ    CAQ    .      .
 KTL      OAC    CAQ    HOAC   .
 KTL      HOAC   OAC    .      .
 KTL      CAL    CAQ    OAA    .
 KTL      HAL    CAL    .      .
 KTL      HALA   CAL    .      .
 KTL      OAA    CAL    HOAA   .
 KTL      HOAA   OAA    .      .
 KTL      CAS    CAX    CAO    .
 KTL      HAS    CAS    .      .
 KTL      OAE    CAS    HOAE   .
 KTL      HOAE   OAE    .      .
 KTL      CAO    CAS    SAY    .
 KTL      HAO    CAO    .      .
 KTL      H23    CAO    .      .
 KTL      SAY    CAO    CAW    .
 KTL      HSAY   SAY    .      .
 KTL      CAN    SAY    HAN    .
 KTL      H22    CAN    .      .
 KTL      HAN    CAN    .      .
 KTL      CAW    SAY    CAU    .
 KTL      H24    CAW    .      .
 KTL      CAM    CAW    OAB    .
 KTL      HAM    CAM    .      .
 KTL      HAMA   CAM    .      .
 KTL      OAB    CAM    HOAB   .
 KTL      HOAB   OAB    .      .
 KTL      CAU    CAW    CAR    .
 KTL      HAU    CAU    .      .
 KTL      OAG    CAU    HOAG   .
 KTL      HOAG   OAG    .      .
 KTL      CAR    CAU    OAD    .
 KTL      HAR    CAR    .      .
 KTL      OAD    CAR    HOAD   .
 KTL      HOAD   OAD    .      END
 KTL      CAN    CAR    .    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
 KTL      OAA    CAL       single      1.432    0.020
 KTL      HOAA   OAA       single      0.967    0.020
 KTL      OAB    CAM       single      1.432    0.020
 KTL      HOAB   OAB       single      0.967    0.020
 KTL      OAC    CAQ       single      1.432    0.020
 KTL      HOAC   OAC       single      0.967    0.020
 KTL      OAD    CAR       single      1.432    0.020
 KTL      HOAD   OAD       single      0.967    0.020
 KTL      OAE    CAS       single      1.432    0.020
 KTL      HOAE   OAE       single      0.967    0.020
 KTL      OAF    CAT       single      1.432    0.020
 KTL      HOAF   OAF       single      0.967    0.020
 KTL      OAG    CAU       single      1.432    0.020
 KTL      HOAG   OAG       single      0.967    0.020
 KTL      OAH    CAV       single      1.432    0.020
 KTL      HOAH   OAH       single      0.967    0.020
 KTL      OAI    SAZ       deloc       1.480    0.020
 KTL      OAJ    SAZ       deloc       1.480    0.020
 KTL      SAZ    OAK       deloc       1.480    0.020
 KTL      CAL    CAQ       single      1.524    0.020
 KTL      HAL    CAL       single      1.092    0.020
 KTL      HALA   CAL       single      1.092    0.020
 KTL      CAM    CAW       single      1.524    0.020
 KTL      HAM    CAM       single      1.092    0.020
 KTL      HAMA   CAM       single      1.092    0.020
 KTL      CAN    CAR       single      1.524    0.020
 KTL      CAN    SAY       single      1.662    0.020
 KTL      HAN    CAN       single      1.092    0.020
 KTL      CAO    CAS       single      1.524    0.020
 KTL      SAY    CAO       single      1.662    0.020
 KTL      HAO    CAO       single      1.092    0.020
 KTL      CAX    OAP       single      1.426    0.020
 KTL      OAP    SAZ       single      1.535    0.020
 KTL      CAQ    CAT       single      1.524    0.020
 KTL      HAQ    CAQ       single      1.099    0.020
 KTL      CAR    CAU       single      1.524    0.020
 KTL      HAR    CAR       single      1.099    0.020
 KTL      CAS    CAX       single      1.524    0.020
 KTL      HAS    CAS       single      1.099    0.020
 KTL      CAT    CAV       single      1.524    0.020
 KTL      HAT    CAT       single      1.099    0.020
 KTL      CAU    CAW       single      1.524    0.020
 KTL      HAU    CAU       single      1.099    0.020
 KTL      CAV    CAX       single      1.524    0.020
 KTL      HAV    CAV       single      1.099    0.020
 KTL      CAW    SAY       single      1.665    0.020
 KTL      HAX    CAX       single      1.099    0.020
 KTL      H22    CAN       single      1.092    0.020
 KTL      H23    CAO       single      1.092    0.020
 KTL      H24    CAW       single      1.099    0.020
 KTL      HSAY   SAY       single      1.234    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
 KTL      OAK    SAZ    OAI     109.500    3.000
 KTL      OAK    SAZ    OAJ     109.500    3.000
 KTL      OAK    SAZ    OAP     109.500    3.000
 KTL      OAI    SAZ    OAJ     109.500    3.000
 KTL      OAI    SAZ    OAP     109.500    3.000
 KTL      OAJ    SAZ    OAP     109.500    3.000
 KTL      SAZ    OAP    CAX     120.000    3.000
 KTL      OAP    CAX    HAX     109.470    3.000
 KTL      OAP    CAX    CAV     109.470    3.000
 KTL      OAP    CAX    CAS     109.470    3.000
 KTL      HAX    CAX    CAV     108.340    3.000
 KTL      HAX    CAX    CAS     108.340    3.000
 KTL      CAV    CAX    CAS     111.000    3.000
 KTL      CAX    CAV    HAV     108.340    3.000
 KTL      CAX    CAV    OAH     109.470    3.000
 KTL      CAX    CAV    CAT     111.000    3.000
 KTL      HAV    CAV    OAH     109.470    3.000
 KTL      HAV    CAV    CAT     108.340    3.000
 KTL      OAH    CAV    CAT     109.470    3.000
 KTL      CAV    OAH    HOAH    109.470    3.000
 KTL      CAV    CAT    HAT     108.340    3.000
 KTL      CAV    CAT    OAF     109.470    3.000
 KTL      CAV    CAT    CAQ     111.000    3.000
 KTL      HAT    CAT    OAF     109.470    3.000
 KTL      HAT    CAT    CAQ     108.340    3.000
 KTL      OAF    CAT    CAQ     109.470    3.000
 KTL      CAT    OAF    HOAF    109.470    3.000
 KTL      CAT    CAQ    HAQ     108.340    3.000
 KTL      CAT    CAQ    OAC     109.470    3.000
 KTL      CAT    CAQ    CAL     111.000    3.000
 KTL      HAQ    CAQ    OAC     109.470    3.000
 KTL      HAQ    CAQ    CAL     108.340    3.000
 KTL      OAC    CAQ    CAL     109.470    3.000
 KTL      CAQ    OAC    HOAC    109.470    3.000
 KTL      CAQ    CAL    HAL     109.470    3.000
 KTL      CAQ    CAL    HALA    109.470    3.000
 KTL      CAQ    CAL    OAA     109.470    3.000
 KTL      HAL    CAL    HALA    107.900    3.000
 KTL      HAL    CAL    OAA     109.470    3.000
 KTL      HALA   CAL    OAA     109.470    3.000
 KTL      CAL    OAA    HOAA    109.470    3.000
 KTL      CAX    CAS    HAS     108.340    3.000
 KTL      CAX    CAS    OAE     109.470    3.000
 KTL      CAX    CAS    CAO     111.000    3.000
 KTL      HAS    CAS    OAE     109.470    3.000
 KTL      HAS    CAS    CAO     108.340    3.000
 KTL      OAE    CAS    CAO     109.470    3.000
 KTL      CAS    OAE    HOAE    109.470    3.000
 KTL      CAS    CAO    HAO     109.470    3.000
 KTL      CAS    CAO    H23     109.470    3.000
 KTL      CAS    CAO    SAY     109.500    3.000
 KTL      HAO    CAO    H23     107.900    3.000
 KTL      HAO    CAO    SAY     109.500    3.000
 KTL      H23    CAO    SAY     109.500    3.000
 KTL      CAO    SAY    HSAY    109.500    3.000
 KTL      CAO    SAY    CAN     109.500    3.000
 KTL      CAO    SAY    CAW     109.500    3.000
 KTL      HSAY   SAY    CAN     109.500    3.000
 KTL      HSAY   SAY    CAW     109.500    3.000
 KTL      CAN    SAY    CAW     109.500    3.000
 KTL      SAY    CAN    H22     109.500    3.000
 KTL      SAY    CAN    HAN     109.500    3.000
 KTL      SAY    CAN    CAR     109.500    3.000
 KTL      H22    CAN    HAN     107.900    3.000
 KTL      H22    CAN    CAR     109.470    3.000
 KTL      HAN    CAN    CAR     109.470    3.000
 KTL      SAY    CAW    H24     109.500    3.000
 KTL      SAY    CAW    CAM     109.500    3.000
 KTL      SAY    CAW    CAU     109.500    3.000
 KTL      H24    CAW    CAM     108.340    3.000
 KTL      H24    CAW    CAU     108.340    3.000
 KTL      CAM    CAW    CAU     111.000    3.000
 KTL      CAW    CAM    HAM     109.470    3.000
 KTL      CAW    CAM    HAMA    109.470    3.000
 KTL      CAW    CAM    OAB     109.470    3.000
 KTL      HAM    CAM    HAMA    107.900    3.000
 KTL      HAM    CAM    OAB     109.470    3.000
 KTL      HAMA   CAM    OAB     109.470    3.000
 KTL      CAM    OAB    HOAB    109.470    3.000
 KTL      CAW    CAU    HAU     108.340    3.000
 KTL      CAW    CAU    OAG     109.470    3.000
 KTL      CAW    CAU    CAR     111.000    3.000
 KTL      HAU    CAU    OAG     109.470    3.000
 KTL      HAU    CAU    CAR     108.340    3.000
 KTL      OAG    CAU    CAR     109.470    3.000
 KTL      CAU    OAG    HOAG    109.470    3.000
 KTL      CAU    CAR    HAR     108.340    3.000
 KTL      CAU    CAR    OAD     109.470    3.000
 KTL      CAU    CAR    CAN     111.000    3.000
 KTL      HAR    CAR    OAD     109.470    3.000
 KTL      HAR    CAR    CAN     108.340    3.000
 KTL      OAD    CAR    CAN     109.470    3.000
 KTL      CAR    OAD    HOAD    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
 KTL      var_1    OAK    SAZ    OAP    CAX      -44.525   20.000   1
 KTL      var_2    SAZ    OAP    CAX    CAS     -113.855   20.000   1
 KTL      var_3    OAP    CAX    CAV    CAT      -59.167   20.000   3
 KTL      var_4    CAX    CAV    OAH    HOAH     -59.980   20.000   1
 KTL      var_5    CAX    CAV    CAT    CAQ      173.631   20.000   3
 KTL      var_6    CAV    CAT    OAF    HOAF     -60.044   20.000   1
 KTL      var_7    CAV    CAT    CAQ    CAL      174.993   20.000   3
 KTL      var_8    CAT    CAQ    OAC    HOAC      60.076   20.000   1
 KTL      var_9    CAT    CAQ    CAL    OAA      175.002   20.000   3
 KTL      var_10   CAQ    CAL    OAA    HOAA    -179.982   20.000   1
 KTL      var_11   OAP    CAX    CAS    CAO       59.980   20.000   3
 KTL      var_12   CAX    CAS    OAE    HOAE     -60.035   20.000   1
 KTL      var_13   CAX    CAS    CAO    SAY     -175.022   20.000   3
 KTL      var_14   CAS    CAO    SAY    CAW     -172.354   20.000   1
 KTL      var_15   CAO    SAY    CAN    CAR     -150.000   20.000   1
 KTL      var_16   SAY    CAN    CAR    CAU       30.000   20.000   3
 KTL      var_17   CAO    SAY    CAW    CAU      120.000   20.000   1
 KTL      var_18   SAY    CAW    CAM    OAB     -172.011   20.000   3
 KTL      var_19   CAW    CAM    OAB    HOAB     179.978   20.000   1
 KTL      var_20   SAY    CAW    CAU    CAR        0.000   20.000   3
 KTL      var_21   CAW    CAU    OAG    HOAG    -175.526   20.000   1
 KTL      var_22   CAW    CAU    CAR    OAD       90.000   20.000   3
 KTL      var_23   CAU    CAR    OAD    HOAD     178.984   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
 KTL      chir_01  CAQ    OAC    CAL    CAT       negativ
 KTL      chir_02  CAR    OAD    CAN    CAU       positiv
 KTL      chir_03  CAS    OAE    CAO    CAX       positiv
 KTL      chir_04  CAT    OAF    CAQ    CAV       positiv
 KTL      chir_05  CAU    OAG    CAR    CAW       negativ
 KTL      chir_06  CAV    OAH    CAT    CAX       positiv
 KTL      chir_07  CAW    CAM    CAU    SAY       positiv
 KTL      chir_08  CAX    OAP    CAS    CAV       positiv
 KTL      chir_09  SAY    CAN    CAO    CAW       negativ
 KTL      chir_10  SAZ    OAI    OAJ    OAK       negativ
# ------------------------------------------------------
