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
PSK      PSK '[(3R,4S)-4-HYDROXY-3-METHYL-2-OXOHEX' non-polymer        27  12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PSK
#
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
 PSK           OAH    O    O         0.000      0.000    0.000    0.000
 PSK           P1     P    P         0.000     -0.906   -1.060   -0.496
 PSK           HP1    H    H         0.000     -1.109   -0.895   -1.855
 PSK           OAF    O    OH1       0.000     -0.244   -2.502   -0.223
 PSK           HOAF   H    H         0.000      0.611   -2.724   -0.616
 PSK           CAL    C    CH2       0.000     -2.504   -0.951    0.375
 PSK           HAL1   H    H         0.000     -2.343   -1.082    1.447
 PSK           HAL2   H    H         0.000     -3.171   -1.734    0.009
 PSK           CAN    C    C         0.000     -3.123    0.400    0.119
 PSK           OAE    O    O         0.000     -2.551    1.205   -0.576
 PSK           CAP    C    CH1       0.000     -4.457    0.744    0.730
 PSK           HAP    H    H         0.000     -4.536    0.280    1.723
 PSK           CAB    C    CH3       0.000     -5.580    0.222   -0.168
 PSK           HAB3   H    H         0.000     -5.505    0.669   -1.125
 PSK           HAB2   H    H         0.000     -5.498   -0.830   -0.263
 PSK           HAB1   H    H         0.000     -6.518    0.464    0.261
 PSK           CAQ    C    CH1       0.000     -4.578    2.264    0.867
 PSK           HAQ    H    H         0.000     -3.722    2.649    1.437
 PSK           OAG    O    OH1       0.000     -4.592    2.859   -0.432
 PSK           HOAG   H    H         0.000     -5.345    2.520   -0.933
 PSK           CAJ    C    CH2       0.000     -5.875    2.608    1.600
 PSK           HAJ1   H    H         0.000     -5.904    2.080    2.555
 PSK           HAJ2   H    H         0.000     -6.729    2.303    0.991
 PSK           CAA    C    CH3       0.000     -5.937    4.117    1.847
 PSK           HAA3   H    H         0.000     -5.911    4.632    0.921
 PSK           HAA2   H    H         0.000     -6.835    4.358    2.357
 PSK           HAA1   H    H         0.000     -5.109    4.416    2.438
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
 PSK      OAH    n/a    P1     START
 PSK      P1     OAH    CAL    .
 PSK      HP1    P1     .      .
 PSK      OAF    P1     HOAF   .
 PSK      HOAF   OAF    .      .
 PSK      CAL    P1     CAN    .
 PSK      HAL1   CAL    .      .
 PSK      HAL2   CAL    .      .
 PSK      CAN    CAL    CAP    .
 PSK      OAE    CAN    .      .
 PSK      CAP    CAN    CAQ    .
 PSK      HAP    CAP    .      .
 PSK      CAB    CAP    HAB1   .
 PSK      HAB3   CAB    .      .
 PSK      HAB2   CAB    .      .
 PSK      HAB1   CAB    .      .
 PSK      CAQ    CAP    CAJ    .
 PSK      HAQ    CAQ    .      .
 PSK      OAG    CAQ    HOAG   .
 PSK      HOAG   OAG    .      .
 PSK      CAJ    CAQ    CAA    .
 PSK      HAJ1   CAJ    .      .
 PSK      HAJ2   CAJ    .      .
 PSK      CAA    CAJ    HAA1   .
 PSK      HAA3   CAA    .      .
 PSK      HAA2   CAA    .      .
 PSK      HAA1   CAA    .      END
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
 PSK      CAA    CAJ       single      1.513    0.020
 PSK      HAA1   CAA       single      1.059    0.020
 PSK      HAA2   CAA       single      1.059    0.020
 PSK      HAA3   CAA       single      1.059    0.020
 PSK      CAJ    CAQ       single      1.524    0.020
 PSK      HAJ1   CAJ       single      1.092    0.020
 PSK      HAJ2   CAJ       single      1.092    0.020
 PSK      OAG    CAQ       single      1.432    0.020
 PSK      CAQ    CAP       single      1.524    0.020
 PSK      HAQ    CAQ       single      1.099    0.020
 PSK      HOAG   OAG       single      0.967    0.020
 PSK      CAB    CAP       single      1.524    0.020
 PSK      CAP    CAN       single      1.500    0.020
 PSK      HAP    CAP       single      1.099    0.020
 PSK      HAB1   CAB       single      1.059    0.020
 PSK      HAB2   CAB       single      1.059    0.020
 PSK      HAB3   CAB       single      1.059    0.020
 PSK      OAE    CAN       double      1.220    0.020
 PSK      CAN    CAL       single      1.510    0.020
 PSK      CAL    P1        single      1.812    0.020
 PSK      HAL1   CAL       single      1.092    0.020
 PSK      HAL2   CAL       single      1.092    0.020
 PSK      P1     OAH       double      1.480    0.020
 PSK      OAF    P1        single      1.610    0.020
 PSK      HP1    P1        single      1.383    0.020
 PSK      HOAF   OAF       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
 PSK      OAH    P1     HP1     109.500    3.000
 PSK      OAH    P1     OAF     109.500    3.000
 PSK      OAH    P1     CAL     109.500    3.000
 PSK      HP1    P1     OAF     109.500    3.000
 PSK      HP1    P1     CAL     109.500    3.000
 PSK      OAF    P1     CAL     109.500    3.000
 PSK      P1     OAF    HOAF    120.000    3.000
 PSK      P1     CAL    HAL1    109.500    3.000
 PSK      P1     CAL    HAL2    109.500    3.000
 PSK      P1     CAL    CAN     109.500    3.000
 PSK      HAL1   CAL    HAL2    107.900    3.000
 PSK      HAL1   CAL    CAN     109.470    3.000
 PSK      HAL2   CAL    CAN     109.470    3.000
 PSK      CAL    CAN    OAE     120.500    3.000
 PSK      CAL    CAN    CAP     120.000    3.000
 PSK      OAE    CAN    CAP     120.500    3.000
 PSK      CAN    CAP    HAP     108.810    3.000
 PSK      CAN    CAP    CAB     109.470    3.000
 PSK      CAN    CAP    CAQ     109.470    3.000
 PSK      HAP    CAP    CAB     108.340    3.000
 PSK      HAP    CAP    CAQ     108.340    3.000
 PSK      CAB    CAP    CAQ     111.000    3.000
 PSK      CAP    CAB    HAB3    109.470    3.000
 PSK      CAP    CAB    HAB2    109.470    3.000
 PSK      CAP    CAB    HAB1    109.470    3.000
 PSK      HAB3   CAB    HAB2    109.470    3.000
 PSK      HAB3   CAB    HAB1    109.470    3.000
 PSK      HAB2   CAB    HAB1    109.470    3.000
 PSK      CAP    CAQ    HAQ     108.340    3.000
 PSK      CAP    CAQ    OAG     109.470    3.000
 PSK      CAP    CAQ    CAJ     111.000    3.000
 PSK      HAQ    CAQ    OAG     109.470    3.000
 PSK      HAQ    CAQ    CAJ     108.340    3.000
 PSK      OAG    CAQ    CAJ     109.470    3.000
 PSK      CAQ    OAG    HOAG    109.470    3.000
 PSK      CAQ    CAJ    HAJ1    109.470    3.000
 PSK      CAQ    CAJ    HAJ2    109.470    3.000
 PSK      CAQ    CAJ    CAA     111.000    3.000
 PSK      HAJ1   CAJ    HAJ2    107.900    3.000
 PSK      HAJ1   CAJ    CAA     109.470    3.000
 PSK      HAJ2   CAJ    CAA     109.470    3.000
 PSK      CAJ    CAA    HAA3    109.470    3.000
 PSK      CAJ    CAA    HAA2    109.470    3.000
 PSK      CAJ    CAA    HAA1    109.470    3.000
 PSK      HAA3   CAA    HAA2    109.470    3.000
 PSK      HAA3   CAA    HAA1    109.470    3.000
 PSK      HAA2   CAA    HAA1    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
 PSK      var_1    OAH    P1     OAF    HOAF     -60.024   20.000   1
 PSK      var_2    OAH    P1     CAL    CAN       60.027   20.000   1
 PSK      var_3    P1     CAL    CAN    CAP      179.979   20.000   3
 PSK      var_4    CAL    CAN    CAP    CAQ      155.008   20.000   3
 PSK      var_5    CAN    CAP    CAB    HAB1    -179.977   20.000   3
 PSK      var_6    CAN    CAP    CAQ    CAJ     -174.980   20.000   3
 PSK      var_7    CAP    CAQ    OAG    HOAG      60.016   20.000   1
 PSK      var_8    CAP    CAQ    CAJ    CAA      174.989   20.000   3
 PSK      var_9    CAQ    CAJ    CAA    HAA1     -59.942   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
 PSK      chir_01  CAQ    CAJ    OAG    CAP       positiv
 PSK      chir_02  CAP    CAQ    CAB    CAN       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
 PSK      plan-1    CAN       0.020
 PSK      plan-1    CAP       0.000
 PSK      plan-1    OAE       0.000
 PSK      plan-1    CAL       0.000
# ------------------------------------------------------
