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
SAK      SAK '(2S)-5-hydroxy-2-(4-hydroxyphenyl)-7' non-polymer        35  21 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SAK
#
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
 SAK           OAB    O    O         0.000      0.000    0.000    0.000
 SAK           CAN    C    C         0.000     -1.164    0.325    0.113
 SAK           CAT    C    CR6       0.000     -1.589    1.724   -0.006
 SAK           CAQ    C    CR6       0.000     -0.645    2.763   -0.003
 SAK           OAD    O    OH1       0.000      0.677    2.483    0.119
 SAK           HOAD   H    H         0.000      1.060    2.355   -0.759
 SAK           CAI    C    CR16      0.000     -1.072    4.072   -0.126
 SAK           HAI    H    H         0.000     -0.349    4.879   -0.126
 SAK           CAP    C    CR6       0.000     -2.428    4.354   -0.249
 SAK           OAL    O    O2        0.000     -2.838    5.642   -0.372
 SAK           CAA    C    CH3       0.000     -1.824    6.648   -0.368
 SAK           HAAB   H    H         0.000     -2.272    7.603   -0.471
 SAK           HAAA   H    H         0.000     -1.288    6.607    0.544
 SAK           HAA    H    H         0.000     -1.158    6.483   -1.176
 SAK           CAJ    C    CR16      0.000     -3.367    3.331   -0.247
 SAK           HAJ    H    H         0.000     -4.420    3.565   -0.342
 SAK           CAS    C    CR6       0.000     -2.961    2.013   -0.123
 SAK           OAM    O    O2        0.000     -3.882    1.022   -0.115
 SAK           CAK    C    CH2       0.000     -2.255   -0.696    0.384
 SAK           HAK    H    H         0.000     -2.531   -0.690    1.441
 SAK           HAKA   H    H         0.000     -1.922   -1.697    0.102
 SAK           CAU    C    CH1       0.000     -3.469   -0.299   -0.467
 SAK           HAU    H    H         0.000     -3.196   -0.326   -1.531
 SAK           CAR    C    CR6       0.000     -4.599   -1.263   -0.212
 SAK           CAG    C    CR16      0.000     -4.784   -2.347   -1.051
 SAK           HAG    H    H         0.000     -4.117   -2.502   -1.890
 SAK           CAH    C    CR16      0.000     -5.448   -1.064    0.860
 SAK           HAH    H    H         0.000     -5.302   -0.215    1.516
 SAK           CAF    C    CR16      0.000     -6.484   -1.948    1.096
 SAK           HAF    H    H         0.000     -7.148   -1.792    1.937
 SAK           CAO    C    CR6       0.000     -6.671   -3.036    0.256
 SAK           OAC    O    OH1       0.000     -7.689   -3.905    0.486
 SAK           HOAC   H    H         0.000     -7.382   -4.613    1.068
 SAK           CAE    C    CR16      0.000     -5.818   -3.233   -0.820
 SAK           HAE    H    H         0.000     -5.963   -4.080   -1.479
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
 SAK      OAB    n/a    CAN    START
 SAK      CAN    OAB    CAK    .
 SAK      CAT    CAN    CAQ    .
 SAK      CAQ    CAT    CAI    .
 SAK      OAD    CAQ    HOAD   .
 SAK      HOAD   OAD    .      .
 SAK      CAI    CAQ    CAP    .
 SAK      HAI    CAI    .      .
 SAK      CAP    CAI    CAJ    .
 SAK      OAL    CAP    CAA    .
 SAK      CAA    OAL    HAA    .
 SAK      HAAB   CAA    .      .
 SAK      HAAA   CAA    .      .
 SAK      HAA    CAA    .      .
 SAK      CAJ    CAP    CAS    .
 SAK      HAJ    CAJ    .      .
 SAK      CAS    CAJ    OAM    .
 SAK      OAM    CAS    .      .
 SAK      CAK    CAN    CAU    .
 SAK      HAK    CAK    .      .
 SAK      HAKA   CAK    .      .
 SAK      CAU    CAK    CAR    .
 SAK      HAU    CAU    .      .
 SAK      CAR    CAU    CAH    .
 SAK      CAG    CAR    HAG    .
 SAK      HAG    CAG    .      .
 SAK      CAH    CAR    CAF    .
 SAK      HAH    CAH    .      .
 SAK      CAF    CAH    CAO    .
 SAK      HAF    CAF    .      .
 SAK      CAO    CAF    CAE    .
 SAK      OAC    CAO    HOAC   .
 SAK      HOAC   OAC    .      .
 SAK      CAE    CAO    HAE    .
 SAK      HAE    CAE    .      END
 SAK      CAG    CAE    .    ADD
 SAK      CAU    OAM    .    ADD
 SAK      CAT    CAS    .    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
 SAK      CAG    CAE       double      1.390    0.020
 SAK      CAG    CAR       single      1.390    0.020
 SAK      CAE    CAO       single      1.390    0.020
 SAK      OAC    CAO       single      1.362    0.020
 SAK      CAO    CAF       double      1.390    0.020
 SAK      CAF    CAH       single      1.390    0.020
 SAK      CAH    CAR       double      1.390    0.020
 SAK      CAR    CAU       single      1.480    0.020
 SAK      CAU    OAM       single      1.426    0.020
 SAK      CAU    CAK       single      1.524    0.020
 SAK      OAM    CAS       single      1.370    0.020
 SAK      CAK    CAN       single      1.510    0.020
 SAK      CAN    OAB       double      1.220    0.020
 SAK      CAT    CAN       single      1.500    0.020
 SAK      CAT    CAS       double      1.487    0.020
 SAK      CAQ    CAT       single      1.487    0.020
 SAK      CAS    CAJ       single      1.390    0.020
 SAK      CAJ    CAP       double      1.390    0.020
 SAK      OAL    CAP       single      1.370    0.020
 SAK      CAP    CAI       single      1.390    0.020
 SAK      CAA    OAL       single      1.426    0.020
 SAK      CAI    CAQ       double      1.390    0.020
 SAK      OAD    CAQ       single      1.362    0.020
 SAK      HAG    CAG       single      1.083    0.020
 SAK      HAE    CAE       single      1.083    0.020
 SAK      HOAC   OAC       single      0.967    0.020
 SAK      HAF    CAF       single      1.083    0.020
 SAK      HAH    CAH       single      1.083    0.020
 SAK      HAU    CAU       single      1.099    0.020
 SAK      HAK    CAK       single      1.092    0.020
 SAK      HAKA   CAK       single      1.092    0.020
 SAK      HAJ    CAJ       single      1.083    0.020
 SAK      HAA    CAA       single      1.059    0.020
 SAK      HAAA   CAA       single      1.059    0.020
 SAK      HAAB   CAA       single      1.059    0.020
 SAK      HAI    CAI       single      1.083    0.020
 SAK      HOAD   OAD       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
 SAK      OAB    CAN    CAT     120.500    3.000
 SAK      OAB    CAN    CAK     120.500    3.000
 SAK      CAT    CAN    CAK     120.000    3.000
 SAK      CAN    CAT    CAQ     120.000    3.000
 SAK      CAN    CAT    CAS     120.000    3.000
 SAK      CAQ    CAT    CAS     120.000    3.000
 SAK      CAT    CAQ    OAD     120.000    3.000
 SAK      CAT    CAQ    CAI     120.000    3.000
 SAK      OAD    CAQ    CAI     120.000    3.000
 SAK      CAQ    OAD    HOAD    109.470    3.000
 SAK      CAQ    CAI    HAI     120.000    3.000
 SAK      CAQ    CAI    CAP     120.000    3.000
 SAK      HAI    CAI    CAP     120.000    3.000
 SAK      CAI    CAP    OAL     120.000    3.000
 SAK      CAI    CAP    CAJ     120.000    3.000
 SAK      OAL    CAP    CAJ     120.000    3.000
 SAK      CAP    OAL    CAA     120.000    3.000
 SAK      OAL    CAA    HAAB    109.470    3.000
 SAK      OAL    CAA    HAAA    109.470    3.000
 SAK      OAL    CAA    HAA     109.470    3.000
 SAK      HAAB   CAA    HAAA    109.470    3.000
 SAK      HAAB   CAA    HAA     109.470    3.000
 SAK      HAAA   CAA    HAA     109.470    3.000
 SAK      CAP    CAJ    HAJ     120.000    3.000
 SAK      CAP    CAJ    CAS     120.000    3.000
 SAK      HAJ    CAJ    CAS     120.000    3.000
 SAK      CAJ    CAS    OAM     120.000    3.000
 SAK      CAJ    CAS    CAT     120.000    3.000
 SAK      OAM    CAS    CAT     120.000    3.000
 SAK      CAS    OAM    CAU     120.000    3.000
 SAK      CAN    CAK    HAK     109.470    3.000
 SAK      CAN    CAK    HAKA    109.470    3.000
 SAK      CAN    CAK    CAU     109.470    3.000
 SAK      HAK    CAK    HAKA    107.900    3.000
 SAK      HAK    CAK    CAU     109.470    3.000
 SAK      HAKA   CAK    CAU     109.470    3.000
 SAK      CAK    CAU    HAU     108.340    3.000
 SAK      CAK    CAU    CAR     109.470    3.000
 SAK      CAK    CAU    OAM     109.470    3.000
 SAK      HAU    CAU    CAR     109.470    3.000
 SAK      HAU    CAU    OAM     109.470    3.000
 SAK      CAR    CAU    OAM     109.470    3.000
 SAK      CAU    CAR    CAG     120.000    3.000
 SAK      CAU    CAR    CAH     120.000    3.000
 SAK      CAG    CAR    CAH     120.000    3.000
 SAK      CAR    CAG    HAG     120.000    3.000
 SAK      CAR    CAG    CAE     120.000    3.000
 SAK      HAG    CAG    CAE     120.000    3.000
 SAK      CAR    CAH    HAH     120.000    3.000
 SAK      CAR    CAH    CAF     120.000    3.000
 SAK      HAH    CAH    CAF     120.000    3.000
 SAK      CAH    CAF    HAF     120.000    3.000
 SAK      CAH    CAF    CAO     120.000    3.000
 SAK      HAF    CAF    CAO     120.000    3.000
 SAK      CAF    CAO    OAC     120.000    3.000
 SAK      CAF    CAO    CAE     120.000    3.000
 SAK      OAC    CAO    CAE     120.000    3.000
 SAK      CAO    OAC    HOAC    109.470    3.000
 SAK      CAO    CAE    HAE     120.000    3.000
 SAK      CAO    CAE    CAG     120.000    3.000
 SAK      HAE    CAE    CAG     120.000    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
 SAK      var_1    OAB    CAN    CAT    CAQ        0.000   20.000   1
 SAK      CONST_1  CAN    CAT    CAS    CAJ      180.000    0.000   0
 SAK      CONST_2  CAN    CAT    CAQ    CAI      180.000    0.000   0
 SAK      var_2    CAT    CAQ    OAD    HOAD      90.010   20.000   1
 SAK      CONST_3  CAT    CAQ    CAI    CAP        0.000    0.000   0
 SAK      CONST_4  CAQ    CAI    CAP    CAJ        0.000    0.000   0
 SAK      var_3    CAI    CAP    OAL    CAA        0.028   20.000   1
 SAK      var_4    CAP    OAL    CAA    HAA       59.990   20.000   1
 SAK      CONST_5  CAI    CAP    CAJ    CAS        0.000    0.000   0
 SAK      CONST_6  CAP    CAJ    CAS    OAM      180.000    0.000   0
 SAK      var_5    CAJ    CAS    OAM    CAU      150.000   20.000   1
 SAK      var_6    OAB    CAN    CAK    CAU     -150.000   20.000   3
 SAK      var_7    CAN    CAK    CAU    CAR      180.000   20.000   3
 SAK      var_8    CAK    CAU    OAM    CAS       60.000   20.000   1
 SAK      var_9    CAK    CAU    CAR    CAH       84.841   20.000   1
 SAK      CONST_7  CAU    CAR    CAG    CAE      180.000    0.000   0
 SAK      CONST_8  CAR    CAG    CAE    CAO        0.000    0.000   0
 SAK      CONST_9  CAU    CAR    CAH    CAF      180.000    0.000   0
 SAK      CONST_10 CAR    CAH    CAF    CAO        0.000    0.000   0
 SAK      CONST_11 CAH    CAF    CAO    CAE        0.000    0.000   0
 SAK      var_10   CAF    CAO    OAC    HOAC     -89.958   20.000   1
 SAK      CONST_12 CAF    CAO    CAE    CAG        0.000    0.000   0
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
 SAK      chir_01  CAU    CAR    OAM    CAK       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
 SAK      plan-1    CAG       0.020
 SAK      plan-1    CAE       0.020
 SAK      plan-1    CAR       0.020
 SAK      plan-1    HAG       0.020
 SAK      plan-1    CAO       0.020
 SAK      plan-1    CAF       0.020
 SAK      plan-1    CAH       0.020
 SAK      plan-1    HAE       0.020
 SAK      plan-1    OAC       0.020
 SAK      plan-1    HAF       0.020
 SAK      plan-1    HAH       0.020
 SAK      plan-1    CAU       0.020
 SAK      plan-2    CAN       0.020
 SAK      plan-2    CAK       0.020
 SAK      plan-2    OAB       0.020
 SAK      plan-2    CAT       0.020
 SAK      plan-3    CAT       0.020
 SAK      plan-3    CAN       0.020
 SAK      plan-3    CAS       0.020
 SAK      plan-3    CAQ       0.020
 SAK      plan-3    CAJ       0.020
 SAK      plan-3    CAP       0.020
 SAK      plan-3    CAI       0.020
 SAK      plan-3    OAM       0.020
 SAK      plan-3    HAJ       0.020
 SAK      plan-3    OAL       0.020
 SAK      plan-3    HAI       0.020
 SAK      plan-3    OAD       0.020
# ------------------------------------------------------
