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
BHK      BHK '(2R)-2-benzyl-5-hydroxy-4-oxopentano' non-polymer        29  16 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_BHK
#
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
 BHK           OAO    O    O         0.000      0.000    0.000    0.000
 BHK           CAE    C    C         0.000     -0.097   -0.488    1.100
 BHK           CAF    C    CH2       0.000      1.142   -0.789    1.903
 BHK           HAF    H    H         0.000      1.183   -1.858    2.123
 BHK           HAFA   H    H         0.000      1.115   -0.227    2.839
 BHK           OAP    O    OH1       0.000      2.299   -0.411    1.152
 BHK           HOAP   H    H         0.000      3.094   -0.604    1.667
 BHK           CAA    C    CH2       0.000     -1.457   -0.795    1.672
 BHK           HAA    H    H         0.000     -1.598   -0.233    2.598
 BHK           HAAA   H    H         0.000     -1.531   -1.864    1.882
 BHK           CAB    C    CH1       0.000     -2.536   -0.396    0.663
 BHK           HAB    H    H         0.000     -2.341   -0.894   -0.297
 BHK           CAC    C    C         0.000     -2.514    1.097    0.467
 BHK           OAM    O    OC       -0.500     -3.530    1.779    0.731
 BHK           OAN    O    OC       -0.500     -1.480    1.658    0.041
 BHK           CAD    C    CH2       0.000     -3.909   -0.822    1.189
 BHK           HAD    H    H         0.000     -4.140   -0.262    2.097
 BHK           HADA   H    H         0.000     -3.896   -1.890    1.415
 BHK           CAG    C    CR6       0.000     -4.956   -0.541    0.143
 BHK           CAH    C    CR16      0.000     -5.273   -1.506   -0.795
 BHK           HAH    H    H         0.000     -4.768   -2.464   -0.778
 BHK           CAL    C    CR16      0.000     -5.602    0.681    0.122
 BHK           HAL    H    H         0.000     -5.355    1.436    0.857
 BHK           CAK    C    CR16      0.000     -6.563    0.939   -0.838
 BHK           HAK    H    H         0.000     -7.067    1.897   -0.855
 BHK           CAJ    C    CR16      0.000     -6.880   -0.026   -1.775
 BHK           HAJ    H    H         0.000     -7.633    0.176   -2.527
 BHK           CAI    C    CR16      0.000     -6.235   -1.249   -1.755
 BHK           HAI    H    H         0.000     -6.483   -2.005   -2.489
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
 BHK      OAO    n/a    CAE    START
 BHK      CAE    OAO    CAA    .
 BHK      CAF    CAE    OAP    .
 BHK      HAF    CAF    .      .
 BHK      HAFA   CAF    .      .
 BHK      OAP    CAF    HOAP   .
 BHK      HOAP   OAP    .      .
 BHK      CAA    CAE    CAB    .
 BHK      HAA    CAA    .      .
 BHK      HAAA   CAA    .      .
 BHK      CAB    CAA    CAD    .
 BHK      HAB    CAB    .      .
 BHK      CAC    CAB    OAN    .
 BHK      OAM    CAC    .      .
 BHK      OAN    CAC    .      .
 BHK      CAD    CAB    CAG    .
 BHK      HAD    CAD    .      .
 BHK      HADA   CAD    .      .
 BHK      CAG    CAD    CAL    .
 BHK      CAH    CAG    HAH    .
 BHK      HAH    CAH    .      .
 BHK      CAL    CAG    CAK    .
 BHK      HAL    CAL    .      .
 BHK      CAK    CAL    CAJ    .
 BHK      HAK    CAK    .      .
 BHK      CAJ    CAK    CAI    .
 BHK      HAJ    CAJ    .      .
 BHK      CAI    CAJ    HAI    .
 BHK      HAI    CAI    .      END
 BHK      CAH    CAI    .    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
 BHK      CAH    CAI       double      1.390    0.020
 BHK      CAH    CAG       single      1.390    0.020
 BHK      CAI    CAJ       single      1.390    0.020
 BHK      CAJ    CAK       double      1.390    0.020
 BHK      CAK    CAL       single      1.390    0.020
 BHK      CAL    CAG       double      1.390    0.020
 BHK      CAG    CAD       single      1.511    0.020
 BHK      CAD    CAB       single      1.524    0.020
 BHK      CAC    CAB       single      1.500    0.020
 BHK      CAB    CAA       single      1.524    0.020
 BHK      OAN    CAC       deloc       1.250    0.020
 BHK      OAM    CAC       deloc       1.250    0.020
 BHK      CAA    CAE       single      1.510    0.020
 BHK      CAE    OAO       double      1.220    0.020
 BHK      CAF    CAE       single      1.510    0.020
 BHK      OAP    CAF       single      1.432    0.020
 BHK      HAH    CAH       single      1.083    0.020
 BHK      HAI    CAI       single      1.083    0.020
 BHK      HAJ    CAJ       single      1.083    0.020
 BHK      HAK    CAK       single      1.083    0.020
 BHK      HAL    CAL       single      1.083    0.020
 BHK      HAD    CAD       single      1.092    0.020
 BHK      HADA   CAD       single      1.092    0.020
 BHK      HAB    CAB       single      1.099    0.020
 BHK      HAA    CAA       single      1.092    0.020
 BHK      HAAA   CAA       single      1.092    0.020
 BHK      HAF    CAF       single      1.092    0.020
 BHK      HAFA   CAF       single      1.092    0.020
 BHK      HOAP   OAP       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
 BHK      OAO    CAE    CAF     120.500    3.000
 BHK      OAO    CAE    CAA     120.500    3.000
 BHK      CAF    CAE    CAA     120.000    3.000
 BHK      CAE    CAF    HAF     109.470    3.000
 BHK      CAE    CAF    HAFA    109.470    3.000
 BHK      CAE    CAF    OAP     109.500    3.000
 BHK      HAF    CAF    HAFA    107.900    3.000
 BHK      HAF    CAF    OAP     109.470    3.000
 BHK      HAFA   CAF    OAP     109.470    3.000
 BHK      CAF    OAP    HOAP    109.470    3.000
 BHK      CAE    CAA    HAA     109.470    3.000
 BHK      CAE    CAA    HAAA    109.470    3.000
 BHK      CAE    CAA    CAB     109.470    3.000
 BHK      HAA    CAA    HAAA    107.900    3.000
 BHK      HAA    CAA    CAB     109.470    3.000
 BHK      HAAA   CAA    CAB     109.470    3.000
 BHK      CAA    CAB    HAB     108.340    3.000
 BHK      CAA    CAB    CAC     109.470    3.000
 BHK      CAA    CAB    CAD     109.470    3.000
 BHK      HAB    CAB    CAC     108.810    3.000
 BHK      HAB    CAB    CAD     108.340    3.000
 BHK      CAC    CAB    CAD     109.470    3.000
 BHK      CAB    CAC    OAM     118.500    3.000
 BHK      CAB    CAC    OAN     118.500    3.000
 BHK      OAM    CAC    OAN     123.000    3.000
 BHK      CAB    CAD    HAD     109.470    3.000
 BHK      CAB    CAD    HADA    109.470    3.000
 BHK      CAB    CAD    CAG     109.470    3.000
 BHK      HAD    CAD    HADA    107.900    3.000
 BHK      HAD    CAD    CAG     109.470    3.000
 BHK      HADA   CAD    CAG     109.470    3.000
 BHK      CAD    CAG    CAH     120.000    3.000
 BHK      CAD    CAG    CAL     120.000    3.000
 BHK      CAH    CAG    CAL     120.000    3.000
 BHK      CAG    CAH    HAH     120.000    3.000
 BHK      CAG    CAH    CAI     120.000    3.000
 BHK      HAH    CAH    CAI     120.000    3.000
 BHK      CAG    CAL    HAL     120.000    3.000
 BHK      CAG    CAL    CAK     120.000    3.000
 BHK      HAL    CAL    CAK     120.000    3.000
 BHK      CAL    CAK    HAK     120.000    3.000
 BHK      CAL    CAK    CAJ     120.000    3.000
 BHK      HAK    CAK    CAJ     120.000    3.000
 BHK      CAK    CAJ    HAJ     120.000    3.000
 BHK      CAK    CAJ    CAI     120.000    3.000
 BHK      HAJ    CAJ    CAI     120.000    3.000
 BHK      CAJ    CAI    HAI     120.000    3.000
 BHK      CAJ    CAI    CAH     120.000    3.000
 BHK      HAI    CAI    CAH     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
 BHK      var_1    OAO    CAE    CAF    OAP       -0.054   20.000   3
 BHK      var_2    CAE    CAF    OAP    HOAP     179.999   20.000   1
 BHK      var_3    OAO    CAE    CAA    CAB        0.058   20.000   3
 BHK      var_4    CAE    CAA    CAB    CAD      174.966   20.000   3
 BHK      var_5    CAA    CAB    CAC    OAN       59.990   20.000   3
 BHK      var_6    CAA    CAB    CAD    CAG     -174.993   20.000   3
 BHK      var_7    CAB    CAD    CAG    CAL      -90.083   20.000   2
 BHK      CONST_1  CAD    CAG    CAH    CAI      180.000    0.000   0
 BHK      CONST_2  CAG    CAH    CAI    CAJ        0.000    0.000   0
 BHK      CONST_3  CAD    CAG    CAL    CAK      180.000    0.000   0
 BHK      CONST_4  CAG    CAL    CAK    CAJ        0.000    0.000   0
 BHK      CONST_5  CAL    CAK    CAJ    CAI        0.000    0.000   0
 BHK      CONST_6  CAK    CAJ    CAI    CAH        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
 BHK      chir_01  CAB    CAD    CAC    CAA       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
 BHK      plan-1    CAH       0.020
 BHK      plan-1    CAI       0.020
 BHK      plan-1    CAG       0.020
 BHK      plan-1    HAH       0.020
 BHK      plan-1    CAJ       0.020
 BHK      plan-1    CAK       0.020
 BHK      plan-1    CAL       0.020
 BHK      plan-1    HAI       0.020
 BHK      plan-1    HAJ       0.020
 BHK      plan-1    HAK       0.020
 BHK      plan-1    HAL       0.020
 BHK      plan-1    CAD       0.020
 BHK      plan-2    CAC       0.020
 BHK      plan-2    CAB       0.020
 BHK      plan-2    OAN       0.020
 BHK      plan-2    OAM       0.020
 BHK      plan-3    CAE       0.020
 BHK      plan-3    CAA       0.020
 BHK      plan-3    OAO       0.020
 BHK      plan-3    CAF       0.020
# ------------------------------------------------------
