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
XDR      XDR '"hexyl (5S,6R,8R)-6-hydroxy-5-methyl' non-polymer        69  40 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_XDR
#
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
 XDR           OAC    O    O         0.000      0.000    0.000    0.000
 XDR           CAX    C    CR5       0.000     -0.907    0.808   -0.045
 XDR           NAU    N    NRD5      0.000     -0.776    2.146    0.011
 XDR           CAS    C    CR15      0.000     -1.936    2.747   -0.049
 XDR           HAS    H    H         0.000     -2.087    3.819   -0.021
 XDR           CAZ    C    CR56      0.000     -3.001    1.743   -0.160
 XDR           CBF    C    CR56      0.000     -4.401    1.809   -0.243
 XDR           CBB    C    CR56      0.000     -5.398    2.870   -0.179
 XDR           CAJ    C    CR16      0.000     -5.278    4.249    0.017
 XDR           HAJ    H    H         0.000     -4.311    4.722    0.140
 XDR           CAF    C    CR16      0.000     -6.452    4.982    0.046
 XDR           HAF    H    H         0.000     -6.401    6.053    0.195
 XDR           CAI    C    CR16      0.000     -7.689    4.383   -0.111
 XDR           HAI    H    H         0.000     -8.577    5.001   -0.077
 XDR           CAM    C    CR16      0.000     -7.831    3.019   -0.309
 XDR           HAM    H    H         0.000     -8.806    2.565   -0.431
 XDR           CBE    C    CR56      0.000     -6.665    2.256   -0.346
 XDR           CBA    C    CR56      0.000     -2.349    0.493   -0.173
 XDR           CBG    C    CR56      0.000     -3.085   -0.686   -0.272
 XDR           CBC    C    CR56      0.000     -2.777   -2.115   -0.226
 XDR           CAK    C    CR16      0.000     -1.572   -2.799   -0.054
 XDR           HAK    H    H         0.000     -0.632   -2.274    0.057
 XDR           CAG    C    CR16      0.000     -1.638   -4.183   -0.033
 XDR           HAG    H    H         0.000     -0.726   -4.751    0.097
 XDR           CAH    C    CR16      0.000     -2.837   -4.859   -0.171
 XDR           HAH    H    H         0.000     -2.834   -5.942   -0.143
 XDR           CAL    C    CR16      0.000     -4.041   -4.197   -0.346
 XDR           HAL    H    H         0.000     -4.973   -4.739   -0.452
 XDR           CBD    C    CR56      0.000     -4.003   -2.805   -0.381
 XDR           NBJ    N    NR5       0.000     -5.013   -1.888   -0.553
 XDR           CBL    C    CH1       0.000     -6.418   -2.168   -0.866
 XDR           HBL    H    H         0.000     -6.516   -3.140   -1.370
 XDR           CAT    C    CH2       0.000     -7.236   -2.148    0.441
 XDR           HATA   H    H         0.000     -6.591   -2.226    1.319
 XDR           HAT    H    H         0.000     -7.977   -2.950    0.463
 XDR           CBH    C    CR56      0.000     -4.485   -0.613   -0.434
 XDR           CBI    C    CR56      0.000     -5.131    0.621   -0.431
 XDR           NBK    N    NR5       0.000     -6.483    0.909   -0.541
 XDR           CBN    C    CT        0.000     -7.511   -0.087   -0.857
 XDR           OAW    O    O2        0.000     -6.964   -1.125   -1.675
 XDR           CAB    C    CH3       0.000     -8.712    0.563   -1.549
 XDR           HABB   H    H         0.000     -8.373    1.176   -2.344
 XDR           HABA   H    H         0.000     -9.350   -0.190   -1.932
 XDR           HAB    H    H         0.000     -9.245    1.155   -0.851
 XDR           CBM    C    CT        0.000     -7.953   -0.783    0.447
 XDR           OAE    O    OH1       0.000     -7.547   -0.015    1.581
 XDR           HOAE   H    H         0.000     -7.811   -0.473    2.391
 XDR           CAY    C    C         0.000     -9.448   -0.978    0.455
 XDR           OAD    O    O        -0.500     -9.943   -2.039    0.016
 XDR           OAV    O    O2       -0.500    -10.193   -0.077    0.903
 XDR           CAR    C    CH2       0.000    -11.676   -0.267    0.912
 XDR           HAR    H    H         0.000    -11.896   -1.155    1.508
 XDR           HARA   H    H         0.000    -11.999   -0.432   -0.118
 XDR           C28    C    CH2       0.000    -12.419    0.938    1.495
 XDR           H19    H    H         0.000    -12.197    1.825    0.899
 XDR           H20    H    H         0.000    -12.094    1.102    2.524
 XDR           C29    C    CH2       0.000    -13.925    0.669    1.470
 XDR           H21    H    H         0.000    -14.145   -0.220    2.066
 XDR           H22    H    H         0.000    -14.248    0.504    0.440
 XDR           C30    C    CH2       0.000    -14.668    1.872    2.053
 XDR           H23    H    H         0.000    -14.446    2.759    1.456
 XDR           H24    H    H         0.000    -14.343    2.036    3.082
 XDR           C31    C    CH2       0.000    -16.174    1.603    2.029
 XDR           H25    H    H         0.000    -16.394    0.715    2.626
 XDR           H26    H    H         0.000    -16.497    1.437    0.999
 XDR           C32    C    CH3       0.000    -16.916    2.807    2.611
 XDR           H29    H    H         0.000    -16.604    2.970    3.611
 XDR           H28    H    H         0.000    -16.703    3.671    2.033
 XDR           H27    H    H         0.000    -17.960    2.624    2.595
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
 XDR      OAC    n/a    CAX    START
 XDR      CAX    OAC    CBA    .
 XDR      NAU    CAX    CAS    .
 XDR      CAS    NAU    CAZ    .
 XDR      HAS    CAS    .      .
 XDR      CAZ    CAS    CBF    .
 XDR      CBF    CAZ    CBB    .
 XDR      CBB    CBF    CBE    .
 XDR      CAJ    CBB    CAF    .
 XDR      HAJ    CAJ    .      .
 XDR      CAF    CAJ    CAI    .
 XDR      HAF    CAF    .      .
 XDR      CAI    CAF    CAM    .
 XDR      HAI    CAI    .      .
 XDR      CAM    CAI    HAM    .
 XDR      HAM    CAM    .      .
 XDR      CBE    CBB    .      .
 XDR      CBA    CAX    CBG    .
 XDR      CBG    CBA    CBH    .
 XDR      CBC    CBG    CBD    .
 XDR      CAK    CBC    CAG    .
 XDR      HAK    CAK    .      .
 XDR      CAG    CAK    CAH    .
 XDR      HAG    CAG    .      .
 XDR      CAH    CAG    CAL    .
 XDR      HAH    CAH    .      .
 XDR      CAL    CAH    HAL    .
 XDR      HAL    CAL    .      .
 XDR      CBD    CBC    NBJ    .
 XDR      NBJ    CBD    CBL    .
 XDR      CBL    NBJ    CAT    .
 XDR      HBL    CBL    .      .
 XDR      CAT    CBL    HAT    .
 XDR      HATA   CAT    .      .
 XDR      HAT    CAT    .      .
 XDR      CBH    CBG    CBI    .
 XDR      CBI    CBH    NBK    .
 XDR      NBK    CBI    CBN    .
 XDR      CBN    NBK    CBM    .
 XDR      OAW    CBN    .      .
 XDR      CAB    CBN    HAB    .
 XDR      HABB   CAB    .      .
 XDR      HABA   CAB    .      .
 XDR      HAB    CAB    .      .
 XDR      CBM    CBN    CAY    .
 XDR      OAE    CBM    HOAE   .
 XDR      HOAE   OAE    .      .
 XDR      CAY    CBM    OAV    .
 XDR      OAD    CAY    .      .
 XDR      OAV    CAY    CAR    .
 XDR      CAR    OAV    C28    .
 XDR      HAR    CAR    .      .
 XDR      HARA   CAR    .      .
 XDR      C28    CAR    C29    .
 XDR      H19    C28    .      .
 XDR      H20    C28    .      .
 XDR      C29    C28    C30    .
 XDR      H21    C29    .      .
 XDR      H22    C29    .      .
 XDR      C30    C29    C31    .
 XDR      H23    C30    .      .
 XDR      H24    C30    .      .
 XDR      C31    C30    C32    .
 XDR      H25    C31    .      .
 XDR      H26    C31    .      .
 XDR      C32    C31    H27    .
 XDR      H29    C32    .      .
 XDR      H28    C32    .      .
 XDR      H27    C32    .      END
 XDR      CBM    CAT    .    ADD
 XDR      CBL    OAW    .    ADD
 XDR      NBK    CBE    .    ADD
 XDR      CBE    CAM    .    ADD
 XDR      CBF    CBI    .    ADD
 XDR      CBH    NBJ    .    ADD
 XDR      CBD    CAL    .    ADD
 XDR      CBA    CAZ    .    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
 XDR      CAR    OAV       single      1.426    0.020
 XDR      HAR    CAR       single      1.092    0.020
 XDR      HARA   CAR       single      1.092    0.020
 XDR      C28    CAR       single      1.524    0.020
 XDR      OAV    CAY       deloc       1.454    0.020
 XDR      CAY    CBM       single      1.507    0.020
 XDR      OAD    CAY       deloc       1.220    0.020
 XDR      OAE    CBM       single      1.432    0.020
 XDR      CBM    CBN       single      1.524    0.020
 XDR      HOAE   OAE       single      0.967    0.020
 XDR      CBM    CAT       single      1.524    0.020
 XDR      CAT    CBL       single      1.524    0.020
 XDR      HAT    CAT       single      1.092    0.020
 XDR      HATA   CAT       single      1.092    0.020
 XDR      CBL    NBJ       single      1.485    0.020
 XDR      CBL    OAW       single      1.426    0.020
 XDR      HBL    CBL       single      1.099    0.020
 XDR      OAW    CBN       single      1.426    0.020
 XDR      CAB    CBN       single      1.524    0.020
 XDR      CBN    NBK       single      1.485    0.020
 XDR      HAB    CAB       single      1.059    0.020
 XDR      HABA   CAB       single      1.059    0.020
 XDR      HABB   CAB       single      1.059    0.020
 XDR      NBK    CBI       single      1.337    0.020
 XDR      NBK    CBE       single      1.337    0.020
 XDR      CBE    CAM       single      1.390    0.020
 XDR      CBE    CBB       double      1.490    0.020
 XDR      CAM    CAI       double      1.390    0.020
 XDR      HAM    CAM       single      1.083    0.020
 XDR      CAI    CAF       single      1.390    0.020
 XDR      HAI    CAI       single      1.083    0.020
 XDR      HAF    CAF       single      1.083    0.020
 XDR      CAF    CAJ       double      1.390    0.020
 XDR      HAJ    CAJ       single      1.083    0.020
 XDR      CAJ    CBB       single      1.390    0.020
 XDR      CBB    CBF       single      1.490    0.020
 XDR      CBF    CAZ       double      1.490    0.020
 XDR      CBF    CBI       single      1.490    0.020
 XDR      CBI    CBH       double      1.490    0.020
 XDR      CBH    CBG       single      1.490    0.020
 XDR      CBH    NBJ       single      1.337    0.020
 XDR      NBJ    CBD       single      1.337    0.020
 XDR      CBD    CBC       single      1.490    0.020
 XDR      CBD    CAL       double      1.390    0.020
 XDR      HAL    CAL       single      1.083    0.020
 XDR      CAL    CAH       single      1.390    0.020
 XDR      CAH    CAG       double      1.390    0.020
 XDR      HAH    CAH       single      1.083    0.020
 XDR      CAG    CAK       single      1.390    0.020
 XDR      HAG    CAG       single      1.083    0.020
 XDR      CAK    CBC       double      1.390    0.020
 XDR      HAK    CAK       single      1.083    0.020
 XDR      CBC    CBG       single      1.490    0.020
 XDR      CBG    CBA       double      1.490    0.020
 XDR      CBA    CAX       single      1.490    0.020
 XDR      CBA    CAZ       single      1.490    0.020
 XDR      CAZ    CAS       single      1.440    0.020
 XDR      HAS    CAS       single      1.083    0.020
 XDR      CAS    NAU       double      1.350    0.020
 XDR      NAU    CAX       single      1.350    0.020
 XDR      CAX    OAC       double      1.285    0.020
 XDR      H19    C28       single      1.092    0.020
 XDR      C29    C28       single      1.524    0.020
 XDR      H20    C28       single      1.092    0.020
 XDR      H21    C29       single      1.092    0.020
 XDR      C30    C29       single      1.524    0.020
 XDR      H22    C29       single      1.092    0.020
 XDR      C31    C30       single      1.524    0.020
 XDR      H23    C30       single      1.092    0.020
 XDR      H24    C30       single      1.092    0.020
 XDR      H25    C31       single      1.092    0.020
 XDR      C32    C31       single      1.513    0.020
 XDR      H26    C31       single      1.092    0.020
 XDR      H27    C32       single      1.059    0.020
 XDR      H28    C32       single      1.059    0.020
 XDR      H29    C32       single      1.059    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
 XDR      OAC    CAX    NAU     108.000    3.000
 XDR      OAC    CAX    CBA     108.000    3.000
 XDR      NAU    CAX    CBA     108.000    3.000
 XDR      CAX    NAU    CAS     108.000    3.000
 XDR      NAU    CAS    HAS     126.000    3.000
 XDR      NAU    CAS    CAZ     108.000    3.000
 XDR      HAS    CAS    CAZ     108.000    3.000
 XDR      CAS    CAZ    CBF     120.000    3.000
 XDR      CAS    CAZ    CBA     120.000    3.000
 XDR      CBF    CAZ    CBA     120.000    3.000
 XDR      CAZ    CBF    CBB     120.000    3.000
 XDR      CAZ    CBF    CBI     120.000    3.000
 XDR      CBB    CBF    CBI     120.000    3.000
 XDR      CBF    CBB    CAJ     120.000    3.000
 XDR      CBF    CBB    CBE     120.000    3.000
 XDR      CAJ    CBB    CBE     120.000    3.000
 XDR      CBB    CAJ    HAJ     120.000    3.000
 XDR      CBB    CAJ    CAF     120.000    3.000
 XDR      HAJ    CAJ    CAF     120.000    3.000
 XDR      CAJ    CAF    HAF     120.000    3.000
 XDR      CAJ    CAF    CAI     120.000    3.000
 XDR      HAF    CAF    CAI     120.000    3.000
 XDR      CAF    CAI    HAI     120.000    3.000
 XDR      CAF    CAI    CAM     120.000    3.000
 XDR      HAI    CAI    CAM     120.000    3.000
 XDR      CAI    CAM    HAM     120.000    3.000
 XDR      CAI    CAM    CBE     120.000    3.000
 XDR      HAM    CAM    CBE     120.000    3.000
 XDR      CBB    CBE    NBK     108.000    3.000
 XDR      CBB    CBE    CAM     120.000    3.000
 XDR      NBK    CBE    CAM     132.000    3.000
 XDR      CAX    CBA    CBG     108.000    3.000
 XDR      CAX    CBA    CAZ     108.000    3.000
 XDR      CBG    CBA    CAZ     120.000    3.000
 XDR      CBA    CBG    CBC     120.000    3.000
 XDR      CBA    CBG    CBH     120.000    3.000
 XDR      CBC    CBG    CBH     120.000    3.000
 XDR      CBG    CBC    CAK     120.000    3.000
 XDR      CBG    CBC    CBD     120.000    3.000
 XDR      CAK    CBC    CBD     120.000    3.000
 XDR      CBC    CAK    HAK     120.000    3.000
 XDR      CBC    CAK    CAG     120.000    3.000
 XDR      HAK    CAK    CAG     120.000    3.000
 XDR      CAK    CAG    HAG     120.000    3.000
 XDR      CAK    CAG    CAH     120.000    3.000
 XDR      HAG    CAG    CAH     120.000    3.000
 XDR      CAG    CAH    HAH     120.000    3.000
 XDR      CAG    CAH    CAL     120.000    3.000
 XDR      HAH    CAH    CAL     120.000    3.000
 XDR      CAH    CAL    HAL     120.000    3.000
 XDR      CAH    CAL    CBD     120.000    3.000
 XDR      HAL    CAL    CBD     120.000    3.000
 XDR      CBC    CBD    NBJ     108.000    3.000
 XDR      CBC    CBD    CAL     120.000    3.000
 XDR      NBJ    CBD    CAL     132.000    3.000
 XDR      CBD    NBJ    CBL     126.000    3.000
 XDR      CBD    NBJ    CBH     108.000    3.000
 XDR      CBL    NBJ    CBH     126.000    3.000
 XDR      NBJ    CBL    HBL     109.470    3.000
 XDR      NBJ    CBL    CAT     109.470    3.000
 XDR      NBJ    CBL    OAW     109.470    3.000
 XDR      HBL    CBL    CAT     108.340    3.000
 XDR      HBL    CBL    OAW     109.470    3.000
 XDR      CAT    CBL    OAW     109.470    3.000
 XDR      CBL    CAT    HATA    109.470    3.000
 XDR      CBL    CAT    HAT     109.470    3.000
 XDR      CBL    CAT    CBM     111.000    3.000
 XDR      HATA   CAT    HAT     107.900    3.000
 XDR      HATA   CAT    CBM     109.470    3.000
 XDR      HAT    CAT    CBM     109.470    3.000
 XDR      CBG    CBH    CBI     120.000    3.000
 XDR      CBG    CBH    NBJ     108.000    3.000
 XDR      CBI    CBH    NBJ     108.000    3.000
 XDR      CBH    CBI    NBK     108.000    3.000
 XDR      CBH    CBI    CBF     120.000    3.000
 XDR      NBK    CBI    CBF     108.000    3.000
 XDR      CBI    NBK    CBN     108.000    3.000
 XDR      CBI    NBK    CBE     108.000    3.000
 XDR      CBN    NBK    CBE     108.000    3.000
 XDR      NBK    CBN    OAW     109.470    3.000
 XDR      NBK    CBN    CAB     109.500    3.000
 XDR      NBK    CBN    CBM     109.500    3.000
 XDR      OAW    CBN    CAB     109.470    3.000
 XDR      OAW    CBN    CBM     109.470    3.000
 XDR      CAB    CBN    CBM     111.000    3.000
 XDR      CBN    OAW    CBL     111.800    3.000
 XDR      CBN    CAB    HABB    109.470    3.000
 XDR      CBN    CAB    HABA    109.470    3.000
 XDR      CBN    CAB    HAB     109.470    3.000
 XDR      HABB   CAB    HABA    109.470    3.000
 XDR      HABB   CAB    HAB     109.470    3.000
 XDR      HABA   CAB    HAB     109.470    3.000
 XDR      CBN    CBM    OAE     109.470    3.000
 XDR      CBN    CBM    CAY     111.000    3.000
 XDR      CBN    CBM    CAT     111.000    3.000
 XDR      OAE    CBM    CAY     109.470    3.000
 XDR      OAE    CBM    CAT     109.470    3.000
 XDR      CAY    CBM    CAT     109.470    3.000
 XDR      CBM    OAE    HOAE    109.470    3.000
 XDR      CBM    CAY    OAD     120.500    3.000
 XDR      CBM    CAY    OAV     120.000    3.000
 XDR      OAD    CAY    OAV     119.000    3.000
 XDR      CAY    OAV    CAR     120.000    3.000
 XDR      OAV    CAR    HAR     109.470    3.000
 XDR      OAV    CAR    HARA    109.470    3.000
 XDR      OAV    CAR    C28     109.470    3.000
 XDR      HAR    CAR    HARA    107.900    3.000
 XDR      HAR    CAR    C28     109.470    3.000
 XDR      HARA   CAR    C28     109.470    3.000
 XDR      CAR    C28    H19     109.470    3.000
 XDR      CAR    C28    H20     109.470    3.000
 XDR      CAR    C28    C29     111.000    3.000
 XDR      H19    C28    H20     107.900    3.000
 XDR      H19    C28    C29     109.470    3.000
 XDR      H20    C28    C29     109.470    3.000
 XDR      C28    C29    H21     109.470    3.000
 XDR      C28    C29    H22     109.470    3.000
 XDR      C28    C29    C30     111.000    3.000
 XDR      H21    C29    H22     107.900    3.000
 XDR      H21    C29    C30     109.470    3.000
 XDR      H22    C29    C30     109.470    3.000
 XDR      C29    C30    H23     109.470    3.000
 XDR      C29    C30    H24     109.470    3.000
 XDR      C29    C30    C31     111.000    3.000
 XDR      H23    C30    H24     107.900    3.000
 XDR      H23    C30    C31     109.470    3.000
 XDR      H24    C30    C31     109.470    3.000
 XDR      C30    C31    H25     109.470    3.000
 XDR      C30    C31    H26     109.470    3.000
 XDR      C30    C31    C32     111.000    3.000
 XDR      H25    C31    H26     107.900    3.000
 XDR      H25    C31    C32     109.470    3.000
 XDR      H26    C31    C32     109.470    3.000
 XDR      C31    C32    H29     109.470    3.000
 XDR      C31    C32    H28     109.470    3.000
 XDR      C31    C32    H27     109.470    3.000
 XDR      H29    C32    H28     109.470    3.000
 XDR      H29    C32    H27     109.470    3.000
 XDR      H28    C32    H27     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
 XDR      CONST_1  OAC    CAX    NAU    CAS      180.000    0.000   0
 XDR      CONST_2  CAX    NAU    CAS    CAZ        0.000    0.000   0
 XDR      CONST_3  NAU    CAS    CAZ    CBF      180.000    0.000   0
 XDR      CONST_4  CAS    CAZ    CBF    CBB        0.000    0.000   0
 XDR      CONST_5  CAZ    CBF    CBI    CBH        0.000    0.000   0
 XDR      CONST_6  CAZ    CBF    CBB    CBE      180.000    0.000   0
 XDR      CONST_7  CBF    CBB    CAJ    CAF      180.000    0.000   0
 XDR      CONST_8  CBB    CAJ    CAF    CAI        0.000    0.000   0
 XDR      CONST_9  CAJ    CAF    CAI    CAM        0.000    0.000   0
 XDR      CONST_10 CAF    CAI    CAM    CBE        0.000    0.000   0
 XDR      CONST_11 CBF    CBB    CBE    NBK        0.000    0.000   0
 XDR      CONST_12 CBB    CBE    CAM    CAI        0.000    0.000   0
 XDR      CONST_13 OAC    CAX    CBA    CBG        0.000    0.000   0
 XDR      CONST_14 CAX    CBA    CAZ    CAS        0.000    0.000   0
 XDR      CONST_15 CAX    CBA    CBG    CBH      180.000    0.000   0
 XDR      CONST_16 CBA    CBG    CBC    CBD      180.000    0.000   0
 XDR      CONST_17 CBG    CBC    CAK    CAG      180.000    0.000   0
 XDR      CONST_18 CBC    CAK    CAG    CAH        0.000    0.000   0
 XDR      CONST_19 CAK    CAG    CAH    CAL        0.000    0.000   0
 XDR      CONST_20 CAG    CAH    CAL    CBD        0.000    0.000   0
 XDR      CONST_21 CBG    CBC    CBD    NBJ        0.000    0.000   0
 XDR      CONST_22 CBC    CBD    CAL    CAH        0.000    0.000   0
 XDR      CONST_23 CBC    CBD    NBJ    CBL      180.000    0.000   0
 XDR      var_1    CBD    NBJ    CBL    CAT       97.302   20.000   1
 XDR      var_2    NBJ    CBL    OAW    CBN      -90.000   20.000   1
 XDR      var_3    NBJ    CBL    CAT    CBM       90.000   20.000   3
 XDR      CONST_24 CBA    CBG    CBH    CBI        0.000    0.000   0
 XDR      CONST_25 CBG    CBH    NBJ    CBD        0.000    0.000   0
 XDR      CONST_26 CBG    CBH    CBI    NBK      180.000    0.000   0
 XDR      CONST_27 CBH    CBI    NBK    CBN        0.000    0.000   0
 XDR      CONST_28 CBI    NBK    CBE    CBB        0.000    0.000   0
 XDR      var_4    CBI    NBK    CBN    CBM       85.388   20.000   1
 XDR      var_5    NBK    CBN    OAW    CBL       90.000   20.000   1
 XDR      var_6    NBK    CBN    CAB    HAB      -70.840   20.000   1
 XDR      var_7    NBK    CBN    CBM    CAY      150.000   20.000   1
 XDR      var_8    CBN    CBM    CAT    CBL        0.000   20.000   1
 XDR      var_9    CBN    CBM    OAE    HOAE    -178.624   20.000   1
 XDR      var_10   CBN    CBM    CAY    OAV      -88.242   20.000   1
 XDR      var_11   CBM    CAY    OAV    CAR      179.994   20.000   1
 XDR      var_12   CAY    OAV    CAR    C28     -179.999   20.000   1
 XDR      var_13   OAV    CAR    C28    C29      179.989   20.000   3
 XDR      var_14   CAR    C28    C29    C30      179.985   20.000   3
 XDR      var_15   C28    C29    C30    C31     -179.963   20.000   3
 XDR      var_16   C29    C30    C31    C32     -179.948   20.000   3
 XDR      var_17   C30    C31    C32    H27      179.965   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
 XDR      chir_01  CBM    CAY    OAE    CAT       negativ
 XDR      chir_02  CBL    CAT    OAW    NBJ       negativ
 XDR      chir_03  CBN    CBM    OAW    CAB       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
 XDR      plan-1    CAY       0.020
 XDR      plan-1    OAV       0.020
 XDR      plan-1    OAD       0.020
 XDR      plan-1    CBM       0.020
 XDR      plan-2    NBK       0.020
 XDR      plan-2    CBN       0.020
 XDR      plan-2    CBE       0.020
 XDR      plan-2    CBI       0.020
 XDR      plan-2    CAM       0.020
 XDR      plan-2    CBB       0.020
 XDR      plan-2    CAI       0.020
 XDR      plan-2    CAF       0.020
 XDR      plan-2    CAJ       0.020
 XDR      plan-2    HAM       0.020
 XDR      plan-2    HAI       0.020
 XDR      plan-2    HAF       0.020
 XDR      plan-2    HAJ       0.020
 XDR      plan-2    CBF       0.020
 XDR      plan-2    CAZ       0.020
 XDR      plan-2    CBH       0.020
 XDR      plan-2    NBJ       0.020
 XDR      plan-2    CBG       0.020
 XDR      plan-2    CBL       0.020
 XDR      plan-2    CBD       0.020
 XDR      plan-2    CAL       0.020
 XDR      plan-2    CBC       0.020
 XDR      plan-2    CAH       0.020
 XDR      plan-2    CAG       0.020
 XDR      plan-2    CAK       0.020
 XDR      plan-2    HAL       0.020
 XDR      plan-2    HAH       0.020
 XDR      plan-2    HAG       0.020
 XDR      plan-2    HAK       0.020
 XDR      plan-2    CBA       0.020
 XDR      plan-2    CAX       0.020
 XDR      plan-2    CAS       0.020
 XDR      plan-2    NAU       0.020
 XDR      plan-2    HAS       0.020
 XDR      plan-2    OAC       0.020
# ------------------------------------------------------
