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
ED5      ED5 '"tert-butyl 4-({(2-{(4-cyanophenyl)[' non-polymer        85  43 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ED5
#
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
 ED5           NAF    N    NS        0.000      0.000    0.000    0.000
 ED5           CAJ    C    CSP       0.000     -1.085   -0.102    0.324
 ED5           CBG    C    CR6       0.000     -2.451   -0.230    0.733
 ED5           CAO    C    CR16      0.000     -2.779   -1.016    1.842
 ED5           HAO    H    H         0.000     -2.000   -1.529    2.392
 ED5           CAQ    C    CR16      0.000     -4.093   -1.137    2.233
 ED5           HAQ    H    H         0.000     -4.348   -1.747    3.091
 ED5           CAP    C    CR16      0.000     -3.460    0.426    0.021
 ED5           HAP    H    H         0.000     -3.209    1.031   -0.841
 ED5           CAR    C    CR16      0.000     -4.772    0.302    0.419
 ED5           HAR    H    H         0.000     -5.554    0.810   -0.131
 ED5           CBH    C    CR6       0.000     -5.095   -0.477    1.526
 ED5           NBM    N    N         0.000     -6.423   -0.601    1.924
 ED5           CBA    C    CH2       0.000     -7.489   -0.002    1.117
 ED5           HBA    H    H         0.000     -8.397   -0.599    1.213
 ED5           HBAA   H    H         0.000     -7.181    0.024    0.070
 ED5           CBI    C    CR5       0.000     -7.754    1.401    1.600
 ED5           NBO    N    NR5       0.000     -8.600    1.770    2.611
 ED5           CAB    C    CH3       0.000     -9.414    0.873    3.434
 ED5           HABB   H    H         0.000     -8.934   -0.066    3.505
 ED5           HABA   H    H         0.000     -9.526    1.291    4.399
 ED5           HAB    H    H         0.000    -10.364    0.754    2.984
 ED5           CAT    C    CR15      0.000     -8.537    3.115    2.714
 ED5           HAT    H    H         0.000     -9.085    3.720    3.426
 ED5           NBC    N    NRD5      0.000     -7.706    3.565    1.813
 ED5           CAS    C    CR15      0.000     -7.210    2.533    1.113
 ED5           HAS    H    H         0.000     -6.498    2.598    0.300
 ED5           CAY    C    CH2       0.000     -6.754   -1.332    3.150
 ED5           HAY    H    H         0.000     -6.077   -2.181    3.261
 ED5           HAYA   H    H         0.000     -7.783   -1.694    3.091
 ED5           CAZ    C    CH2       0.000     -6.608   -0.400    4.355
 ED5           HAZ    H    H         0.000     -7.314    0.428    4.261
 ED5           HAZA   H    H         0.000     -5.590   -0.006    4.389
 ED5           NBN    N    N         0.000     -6.887   -1.144    5.585
 ED5           SBQ    S    ST        0.000     -5.823   -2.295    6.116
 ED5           OAH    O    OS        0.000     -6.181   -2.585    7.461
 ED5           CBJ    C    CR6       0.000     -6.138   -3.762    5.192
 ED5           CBF    C    CR6       0.000     -7.334   -4.437    5.351
 ED5           CAA    C    CH3       0.000     -8.369   -3.916    6.315
 ED5           HAAB   H    H         0.000     -8.999   -4.710    6.620
 ED5           HAAA   H    H         0.000     -7.886   -3.503    7.163
 ED5           HAA    H    H         0.000     -8.949   -3.168    5.841
 ED5           CAM    C    CR16      0.000     -7.584   -5.584    4.622
 ED5           HAM    H    H         0.000     -8.525   -6.106    4.740
 ED5           CAK    C    CR16      0.000     -6.632   -6.063    3.742
 ED5           HAK    H    H         0.000     -6.826   -6.964    3.173
 ED5           CAL    C    CR16      0.000     -5.433   -5.393    3.588
 ED5           HAL    H    H         0.000     -4.687   -5.771    2.899
 ED5           CAN    C    CR16      0.000     -5.186   -4.242    4.312
 ED5           HAN    H    H         0.000     -4.247   -3.717    4.189
 ED5           OAI    O    OS        0.000     -4.528   -1.851    5.735
 ED5           CBB    C    CH2       0.000     -8.109   -0.869    6.346
 ED5           HBB    H    H         0.000     -8.401   -1.765    6.899
 ED5           HBBA   H    H         0.000     -8.910   -0.589    5.659
 ED5           CBK    C    CH1       0.000     -7.852    0.277    7.327
 ED5           HBK    H    H         0.000     -6.997    0.023    7.969
 ED5           CAV    C    CH2       0.000     -7.541    1.558    6.550
 ED5           HAV    H    H         0.000     -8.398    1.825    5.928
 ED5           HAVA   H    H         0.000     -6.668    1.396    5.914
 ED5           CAX    C    CH2       0.000     -7.252    2.693    7.538
 ED5           HAXA   H    H         0.000     -7.124    3.632    6.996
 ED5           HAX    H    H         0.000     -6.341    2.471    8.099
 ED5           CAU    C    CH2       0.000     -9.096    0.492    8.199
 ED5           HAU    H    H         0.000     -9.329   -0.429    8.738
 ED5           HAUA   H    H         0.000     -9.943    0.766    7.567
 ED5           CAW    C    CH2       0.000     -8.822    1.617    9.202
 ED5           HAW    H    H         0.000     -8.038    1.309    9.898
 ED5           HAWA   H    H         0.000     -9.732    1.845    9.760
 ED5           NBL    N    N         0.000     -8.384    2.810    8.466
 ED5           CBE    C    C         0.000     -9.007    3.993    8.643
 ED5           OAG    O    O         0.000     -8.633    4.974    8.032
 ED5           OBD    O    O2        0.000    -10.048    4.085    9.493
 ED5           CBP    C    CT        0.000    -10.673    5.388    9.629
 ED5           CAE    C    CH3       0.000     -9.641    6.400   10.131
 ED5           HAEB   H    H         0.000    -10.096    7.351   10.232
 ED5           HAEA   H    H         0.000     -9.267    6.088   11.073
 ED5           HAE    H    H         0.000     -8.841    6.464    9.439
 ED5           CAD    C    CH3       0.000    -11.827    5.298   10.630
 ED5           HADB   H    H         0.000    -12.284    6.248   10.731
 ED5           HADA   H    H         0.000    -12.543    4.598   10.283
 ED5           HAD    H    H         0.000    -11.456    4.984   11.572
 ED5           CAC    C    CH3       0.000    -11.211    5.840    8.270
 ED5           HACB   H    H         0.000    -11.668    6.791    8.368
 ED5           HACA   H    H         0.000    -10.412    5.903    7.576
 ED5           HAC    H    H         0.000    -11.926    5.140    7.921
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
 ED5      NAF    n/a    CAJ    START
 ED5      CAJ    NAF    CBG    .
 ED5      CBG    CAJ    CAP    .
 ED5      CAO    CBG    CAQ    .
 ED5      HAO    CAO    .      .
 ED5      CAQ    CAO    HAQ    .
 ED5      HAQ    CAQ    .      .
 ED5      CAP    CBG    CAR    .
 ED5      HAP    CAP    .      .
 ED5      CAR    CAP    CBH    .
 ED5      HAR    CAR    .      .
 ED5      CBH    CAR    NBM    .
 ED5      NBM    CBH    CAY    .
 ED5      CBA    NBM    CBI    .
 ED5      HBA    CBA    .      .
 ED5      HBAA   CBA    .      .
 ED5      CBI    CBA    NBO    .
 ED5      NBO    CBI    CAT    .
 ED5      CAB    NBO    HAB    .
 ED5      HABB   CAB    .      .
 ED5      HABA   CAB    .      .
 ED5      HAB    CAB    .      .
 ED5      CAT    NBO    NBC    .
 ED5      HAT    CAT    .      .
 ED5      NBC    CAT    CAS    .
 ED5      CAS    NBC    HAS    .
 ED5      HAS    CAS    .      .
 ED5      CAY    NBM    CAZ    .
 ED5      HAY    CAY    .      .
 ED5      HAYA   CAY    .      .
 ED5      CAZ    CAY    NBN    .
 ED5      HAZ    CAZ    .      .
 ED5      HAZA   CAZ    .      .
 ED5      NBN    CAZ    CBB    .
 ED5      SBQ    NBN    OAI    .
 ED5      OAH    SBQ    .      .
 ED5      CBJ    SBQ    CBF    .
 ED5      CBF    CBJ    CAM    .
 ED5      CAA    CBF    HAA    .
 ED5      HAAB   CAA    .      .
 ED5      HAAA   CAA    .      .
 ED5      HAA    CAA    .      .
 ED5      CAM    CBF    CAK    .
 ED5      HAM    CAM    .      .
 ED5      CAK    CAM    CAL    .
 ED5      HAK    CAK    .      .
 ED5      CAL    CAK    CAN    .
 ED5      HAL    CAL    .      .
 ED5      CAN    CAL    HAN    .
 ED5      HAN    CAN    .      .
 ED5      OAI    SBQ    .      .
 ED5      CBB    NBN    CBK    .
 ED5      HBB    CBB    .      .
 ED5      HBBA   CBB    .      .
 ED5      CBK    CBB    CAU    .
 ED5      HBK    CBK    .      .
 ED5      CAV    CBK    CAX    .
 ED5      HAV    CAV    .      .
 ED5      HAVA   CAV    .      .
 ED5      CAX    CAV    HAX    .
 ED5      HAXA   CAX    .      .
 ED5      HAX    CAX    .      .
 ED5      CAU    CBK    CAW    .
 ED5      HAU    CAU    .      .
 ED5      HAUA   CAU    .      .
 ED5      CAW    CAU    NBL    .
 ED5      HAW    CAW    .      .
 ED5      HAWA   CAW    .      .
 ED5      NBL    CAW    CBE    .
 ED5      CBE    NBL    OBD    .
 ED5      OAG    CBE    .      .
 ED5      OBD    CBE    CBP    .
 ED5      CBP    OBD    CAC    .
 ED5      CAE    CBP    HAE    .
 ED5      HAEB   CAE    .      .
 ED5      HAEA   CAE    .      .
 ED5      HAE    CAE    .      .
 ED5      CAD    CBP    HAD    .
 ED5      HADB   CAD    .      .
 ED5      HADA   CAD    .      .
 ED5      HAD    CAD    .      .
 ED5      CAC    CBP    HAC    .
 ED5      HACB   CAC    .      .
 ED5      HACA   CAC    .      .
 ED5      HAC    CAC    .      END
 ED5      NBL    CAX    .    ADD
 ED5      CBJ    CAN    .    ADD
 ED5      CBH    CAQ    .    ADD
 ED5      CBI    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
 ED5      OAG    CBE       double      1.220    0.020
 ED5      CBE    NBL       single      1.330    0.020
 ED5      OBD    CBE       single      1.454    0.020
 ED5      CBP    OBD       single      1.426    0.020
 ED5      CAE    CBP       single      1.524    0.020
 ED5      CAC    CBP       single      1.524    0.020
 ED5      CAD    CBP       single      1.524    0.020
 ED5      HAC    CAC       single      1.059    0.020
 ED5      HACA   CAC       single      1.059    0.020
 ED5      HACB   CAC       single      1.059    0.020
 ED5      HAD    CAD       single      1.059    0.020
 ED5      HADA   CAD       single      1.059    0.020
 ED5      HADB   CAD       single      1.059    0.020
 ED5      HAE    CAE       single      1.059    0.020
 ED5      HAEA   CAE       single      1.059    0.020
 ED5      HAEB   CAE       single      1.059    0.020
 ED5      NBL    CAW       single      1.455    0.020
 ED5      NBL    CAX       single      1.455    0.020
 ED5      CAX    CAV       single      1.524    0.020
 ED5      HAX    CAX       single      1.092    0.020
 ED5      HAXA   CAX       single      1.092    0.020
 ED5      CAV    CBK       single      1.524    0.020
 ED5      HAV    CAV       single      1.092    0.020
 ED5      HAVA   CAV       single      1.092    0.020
 ED5      CAW    CAU       single      1.524    0.020
 ED5      HAW    CAW       single      1.092    0.020
 ED5      HAWA   CAW       single      1.092    0.020
 ED5      CAU    CBK       single      1.524    0.020
 ED5      HAU    CAU       single      1.092    0.020
 ED5      HAUA   CAU       single      1.092    0.020
 ED5      CBK    CBB       single      1.524    0.020
 ED5      HBK    CBK       single      1.099    0.020
 ED5      CBB    NBN       single      1.455    0.020
 ED5      HBB    CBB       single      1.092    0.020
 ED5      HBBA   CBB       single      1.092    0.020
 ED5      NBN    CAZ       single      1.455    0.020
 ED5      SBQ    NBN       single      1.520    0.020
 ED5      OAI    SBQ       double      1.436    0.020
 ED5      CBJ    SBQ       single      1.595    0.020
 ED5      OAH    SBQ       double      1.436    0.020
 ED5      CBF    CBJ       double      1.487    0.020
 ED5      CBJ    CAN       single      1.390    0.020
 ED5      CAN    CAL       double      1.390    0.020
 ED5      HAN    CAN       single      1.083    0.020
 ED5      CAL    CAK       single      1.390    0.020
 ED5      HAL    CAL       single      1.083    0.020
 ED5      CAK    CAM       double      1.390    0.020
 ED5      HAK    CAK       single      1.083    0.020
 ED5      CAM    CBF       single      1.390    0.020
 ED5      HAM    CAM       single      1.083    0.020
 ED5      CAA    CBF       single      1.506    0.020
 ED5      HAA    CAA       single      1.059    0.020
 ED5      HAAA   CAA       single      1.059    0.020
 ED5      HAAB   CAA       single      1.059    0.020
 ED5      CAZ    CAY       single      1.524    0.020
 ED5      HAZ    CAZ       single      1.092    0.020
 ED5      HAZA   CAZ       single      1.092    0.020
 ED5      CAY    NBM       single      1.455    0.020
 ED5      HAY    CAY       single      1.092    0.020
 ED5      HAYA   CAY       single      1.092    0.020
 ED5      CBA    NBM       single      1.455    0.020
 ED5      NBM    CBH       single      1.400    0.020
 ED5      CBH    CAQ       double      1.390    0.020
 ED5      CBH    CAR       single      1.390    0.020
 ED5      CAQ    CAO       single      1.390    0.020
 ED5      HAQ    CAQ       single      1.083    0.020
 ED5      CAO    CBG       double      1.390    0.020
 ED5      HAO    CAO       single      1.083    0.020
 ED5      CAR    CAP       double      1.390    0.020
 ED5      HAR    CAR       single      1.083    0.020
 ED5      CAP    CBG       single      1.390    0.020
 ED5      HAP    CAP       single      1.083    0.020
 ED5      CBG    CAJ       single      1.285    0.020
 ED5      CAJ    NAF       triple      1.158    0.020
 ED5      CBI    CBA       single      1.510    0.020
 ED5      HBA    CBA       single      1.092    0.020
 ED5      HBAA   CBA       single      1.092    0.020
 ED5      NBO    CBI       single      1.337    0.020
 ED5      CBI    CAS       double      1.387    0.020
 ED5      CAS    NBC       single      1.350    0.020
 ED5      HAS    CAS       single      1.083    0.020
 ED5      NBC    CAT       double      1.350    0.020
 ED5      CAT    NBO       single      1.337    0.020
 ED5      HAT    CAT       single      1.083    0.020
 ED5      CAB    NBO       single      1.485    0.020
 ED5      HAB    CAB       single      1.059    0.020
 ED5      HABA   CAB       single      1.059    0.020
 ED5      HABB   CAB       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
 ED5      NAF    CAJ    CBG     180.000    3.000
 ED5      CAJ    CBG    CAO     120.000    3.000
 ED5      CAJ    CBG    CAP     120.000    3.000
 ED5      CAO    CBG    CAP     120.000    3.000
 ED5      CBG    CAO    HAO     120.000    3.000
 ED5      CBG    CAO    CAQ     120.000    3.000
 ED5      HAO    CAO    CAQ     120.000    3.000
 ED5      CAO    CAQ    HAQ     120.000    3.000
 ED5      CAO    CAQ    CBH     120.000    3.000
 ED5      HAQ    CAQ    CBH     120.000    3.000
 ED5      CBG    CAP    HAP     120.000    3.000
 ED5      CBG    CAP    CAR     120.000    3.000
 ED5      HAP    CAP    CAR     120.000    3.000
 ED5      CAP    CAR    HAR     120.000    3.000
 ED5      CAP    CAR    CBH     120.000    3.000
 ED5      HAR    CAR    CBH     120.000    3.000
 ED5      CAR    CBH    NBM     120.000    3.000
 ED5      CAR    CBH    CAQ     120.000    3.000
 ED5      NBM    CBH    CAQ     120.000    3.000
 ED5      CBH    NBM    CBA     120.000    3.000
 ED5      CBH    NBM    CAY     120.000    3.000
 ED5      CBA    NBM    CAY     120.000    3.000
 ED5      NBM    CBA    HBA     109.470    3.000
 ED5      NBM    CBA    HBAA    109.470    3.000
 ED5      NBM    CBA    CBI     109.500    3.000
 ED5      HBA    CBA    HBAA    107.900    3.000
 ED5      HBA    CBA    CBI     109.470    3.000
 ED5      HBAA   CBA    CBI     109.470    3.000
 ED5      CBA    CBI    NBO     126.000    3.000
 ED5      CBA    CBI    CAS     126.000    3.000
 ED5      NBO    CBI    CAS     108.000    3.000
 ED5      CBI    NBO    CAB     126.000    3.000
 ED5      CBI    NBO    CAT     108.000    3.000
 ED5      CAB    NBO    CAT     126.000    3.000
 ED5      NBO    CAB    HABB    109.470    3.000
 ED5      NBO    CAB    HABA    109.470    3.000
 ED5      NBO    CAB    HAB     109.470    3.000
 ED5      HABB   CAB    HABA    109.470    3.000
 ED5      HABB   CAB    HAB     109.470    3.000
 ED5      HABA   CAB    HAB     109.470    3.000
 ED5      NBO    CAT    HAT     126.000    3.000
 ED5      NBO    CAT    NBC     108.000    3.000
 ED5      HAT    CAT    NBC     126.000    3.000
 ED5      CAT    NBC    CAS     108.000    3.000
 ED5      NBC    CAS    HAS     126.000    3.000
 ED5      NBC    CAS    CBI     108.000    3.000
 ED5      HAS    CAS    CBI     126.000    3.000
 ED5      NBM    CAY    HAY     109.470    3.000
 ED5      NBM    CAY    HAYA    109.470    3.000
 ED5      NBM    CAY    CAZ     105.000    3.000
 ED5      HAY    CAY    HAYA    107.900    3.000
 ED5      HAY    CAY    CAZ     109.470    3.000
 ED5      HAYA   CAY    CAZ     109.470    3.000
 ED5      CAY    CAZ    HAZ     109.470    3.000
 ED5      CAY    CAZ    HAZA    109.470    3.000
 ED5      CAY    CAZ    NBN     105.000    3.000
 ED5      HAZ    CAZ    HAZA    107.900    3.000
 ED5      HAZ    CAZ    NBN     109.470    3.000
 ED5      HAZA   CAZ    NBN     109.470    3.000
 ED5      CAZ    NBN    SBQ     120.000    3.000
 ED5      CAZ    NBN    CBB     120.000    3.000
 ED5      SBQ    NBN    CBB     120.000    3.000
 ED5      NBN    SBQ    CBJ     109.500    3.000
 ED5      NBN    SBQ    OAH     109.500    3.000
 ED5      NBN    SBQ    OAI     109.500    3.000
 ED5      CBJ    SBQ    OAH     109.500    3.000
 ED5      CBJ    SBQ    OAI     109.500    3.000
 ED5      OAH    SBQ    OAI     109.500    3.000
 ED5      SBQ    CBJ    CBF     120.000    3.000
 ED5      SBQ    CBJ    CAN     120.000    3.000
 ED5      CBF    CBJ    CAN     120.000    3.000
 ED5      CBJ    CBF    CAA     120.000    3.000
 ED5      CBJ    CBF    CAM     120.000    3.000
 ED5      CAA    CBF    CAM     120.000    3.000
 ED5      CBF    CAA    HAAB    109.470    3.000
 ED5      CBF    CAA    HAAA    109.470    3.000
 ED5      CBF    CAA    HAA     109.470    3.000
 ED5      HAAB   CAA    HAAA    109.470    3.000
 ED5      HAAB   CAA    HAA     109.470    3.000
 ED5      HAAA   CAA    HAA     109.470    3.000
 ED5      CBF    CAM    HAM     120.000    3.000
 ED5      CBF    CAM    CAK     120.000    3.000
 ED5      HAM    CAM    CAK     120.000    3.000
 ED5      CAM    CAK    HAK     120.000    3.000
 ED5      CAM    CAK    CAL     120.000    3.000
 ED5      HAK    CAK    CAL     120.000    3.000
 ED5      CAK    CAL    HAL     120.000    3.000
 ED5      CAK    CAL    CAN     120.000    3.000
 ED5      HAL    CAL    CAN     120.000    3.000
 ED5      CAL    CAN    HAN     120.000    3.000
 ED5      CAL    CAN    CBJ     120.000    3.000
 ED5      HAN    CAN    CBJ     120.000    3.000
 ED5      NBN    CBB    HBB     109.470    3.000
 ED5      NBN    CBB    HBBA    109.470    3.000
 ED5      NBN    CBB    CBK     105.000    3.000
 ED5      HBB    CBB    HBBA    107.900    3.000
 ED5      HBB    CBB    CBK     109.470    3.000
 ED5      HBBA   CBB    CBK     109.470    3.000
 ED5      CBB    CBK    HBK     108.340    3.000
 ED5      CBB    CBK    CAV     109.470    3.000
 ED5      CBB    CBK    CAU     109.470    3.000
 ED5      HBK    CBK    CAV     108.340    3.000
 ED5      HBK    CBK    CAU     108.340    3.000
 ED5      CAV    CBK    CAU     109.470    3.000
 ED5      CBK    CAV    HAV     109.470    3.000
 ED5      CBK    CAV    HAVA    109.470    3.000
 ED5      CBK    CAV    CAX     111.000    3.000
 ED5      HAV    CAV    HAVA    107.900    3.000
 ED5      HAV    CAV    CAX     109.470    3.000
 ED5      HAVA   CAV    CAX     109.470    3.000
 ED5      CAV    CAX    HAXA    109.470    3.000
 ED5      CAV    CAX    HAX     109.470    3.000
 ED5      CAV    CAX    NBL     105.000    3.000
 ED5      HAXA   CAX    HAX     107.900    3.000
 ED5      HAXA   CAX    NBL     109.470    3.000
 ED5      HAX    CAX    NBL     109.470    3.000
 ED5      CBK    CAU    HAU     109.470    3.000
 ED5      CBK    CAU    HAUA    109.470    3.000
 ED5      CBK    CAU    CAW     111.000    3.000
 ED5      HAU    CAU    HAUA    107.900    3.000
 ED5      HAU    CAU    CAW     109.470    3.000
 ED5      HAUA   CAU    CAW     109.470    3.000
 ED5      CAU    CAW    HAW     109.470    3.000
 ED5      CAU    CAW    HAWA    109.470    3.000
 ED5      CAU    CAW    NBL     105.000    3.000
 ED5      HAW    CAW    HAWA    107.900    3.000
 ED5      HAW    CAW    NBL     109.470    3.000
 ED5      HAWA   CAW    NBL     109.470    3.000
 ED5      CAW    NBL    CBE     127.000    3.000
 ED5      CAW    NBL    CAX     120.000    3.000
 ED5      CBE    NBL    CAX     127.000    3.000
 ED5      NBL    CBE    OAG     123.000    3.000
 ED5      NBL    CBE    OBD     120.000    3.000
 ED5      OAG    CBE    OBD     119.000    3.000
 ED5      CBE    OBD    CBP     120.000    3.000
 ED5      OBD    CBP    CAE     109.470    3.000
 ED5      OBD    CBP    CAD     109.470    3.000
 ED5      OBD    CBP    CAC     109.470    3.000
 ED5      CAE    CBP    CAD     111.000    3.000
 ED5      CAE    CBP    CAC     111.000    3.000
 ED5      CAD    CBP    CAC     111.000    3.000
 ED5      CBP    CAE    HAEB    109.470    3.000
 ED5      CBP    CAE    HAEA    109.470    3.000
 ED5      CBP    CAE    HAE     109.470    3.000
 ED5      HAEB   CAE    HAEA    109.470    3.000
 ED5      HAEB   CAE    HAE     109.470    3.000
 ED5      HAEA   CAE    HAE     109.470    3.000
 ED5      CBP    CAD    HADB    109.470    3.000
 ED5      CBP    CAD    HADA    109.470    3.000
 ED5      CBP    CAD    HAD     109.470    3.000
 ED5      HADB   CAD    HADA    109.470    3.000
 ED5      HADB   CAD    HAD     109.470    3.000
 ED5      HADA   CAD    HAD     109.470    3.000
 ED5      CBP    CAC    HACB    109.470    3.000
 ED5      CBP    CAC    HACA    109.470    3.000
 ED5      CBP    CAC    HAC     109.470    3.000
 ED5      HACB   CAC    HACA    109.470    3.000
 ED5      HACB   CAC    HAC     109.470    3.000
 ED5      HACA   CAC    HAC     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
 ED5      var_1    NAF    CAJ    CBG    CAP      134.851   20.000   1
 ED5      CONST_1  CAJ    CBG    CAO    CAQ      180.000    0.000   0
 ED5      CONST_2  CBG    CAO    CAQ    CBH        0.000    0.000   0
 ED5      CONST_3  CAJ    CBG    CAP    CAR      180.000    0.000   0
 ED5      CONST_4  CBG    CAP    CAR    CBH        0.000    0.000   0
 ED5      CONST_5  CAP    CAR    CBH    NBM      180.000    0.000   0
 ED5      CONST_6  CAR    CBH    CAQ    CAO        0.000    0.000   0
 ED5      var_2    CAR    CBH    NBM    CAY     -175.136   20.000   1
 ED5      var_3    CBH    NBM    CBA    CBI      -90.737   20.000   1
 ED5      var_4    NBM    CBA    CBI    NBO      -86.540   20.000   2
 ED5      CONST_7  CBA    CBI    CAS    NBC      180.000    0.000   0
 ED5      CONST_8  CBA    CBI    NBO    CAT      180.000    0.000   0
 ED5      var_5    CBI    NBO    CAB    HAB      -91.141   20.000   1
 ED5      CONST_9  CBI    NBO    CAT    NBC        0.000    0.000   0
 ED5      CONST_10 NBO    CAT    NBC    CAS        0.000    0.000   0
 ED5      CONST_11 CAT    NBC    CAS    CBI        0.000    0.000   0
 ED5      var_6    CBH    NBM    CAY    CAZ       83.914   20.000   1
 ED5      var_7    NBM    CAY    CAZ    NBN     -177.737   20.000   3
 ED5      var_8    CAY    CAZ    NBN    CBB     -109.818   20.000   1
 ED5      var_9    CAZ    NBN    SBQ    OAI       32.681   20.000   1
 ED5      var_10   NBN    SBQ    CBJ    CBF      -66.633   20.000   1
 ED5      CONST_12 SBQ    CBJ    CAN    CAL      180.000    0.000   0
 ED5      CONST_13 SBQ    CBJ    CBF    CAM      180.000    0.000   0
 ED5      var_11   CBJ    CBF    CAA    HAA       83.764   20.000   1
 ED5      CONST_14 CBJ    CBF    CAM    CAK        0.000    0.000   0
 ED5      CONST_15 CBF    CAM    CAK    CAL        0.000    0.000   0
 ED5      CONST_16 CAM    CAK    CAL    CAN        0.000    0.000   0
 ED5      CONST_17 CAK    CAL    CAN    CBJ        0.000    0.000   0
 ED5      var_12   CAZ    NBN    CBB    CBK      -87.137   20.000   1
 ED5      var_13   NBN    CBB    CBK    CAU     -175.646   20.000   3
 ED5      var_14   CBB    CBK    CAV    CAX      180.000   20.000   3
 ED5      var_15   CBK    CAV    CAX    NBL      -60.000   20.000   3
 ED5      var_16   CBB    CBK    CAU    CAW      180.000   20.000   3
 ED5      var_17   CBK    CAU    CAW    NBL       60.000   20.000   3
 ED5      var_18   CAU    CAW    NBL    CBE      120.000   20.000   1
 ED5      var_19   CAW    NBL    CAX    CAV       60.000   20.000   1
 ED5      CONST_18 CAW    NBL    CBE    OBD        0.000    0.000   0
 ED5      var_20   NBL    CBE    OBD    CBP     -179.727   20.000   1
 ED5      var_21   CBE    OBD    CBP    CAC       60.011   20.000   1
 ED5      var_22   OBD    CBP    CAE    HAE       60.026   20.000   1
 ED5      var_23   OBD    CBP    CAD    HAD       59.969   20.000   1
 ED5      var_24   OBD    CBP    CAC    HAC       59.988   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
 ED5      chir_01  CBP    OBD    CAC    CAD       negativ
 ED5      chir_02  CBK    CAV    CAU    CBB       negativ
 ED5      chir_03  SBQ    NBN    OAI    OAH       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
 ED5      plan-1    CBE       0.020
 ED5      plan-1    OAG       0.020
 ED5      plan-1    OBD       0.020
 ED5      plan-1    NBL       0.020
 ED5      plan-2    NBL       0.020
 ED5      plan-2    CBE       0.020
 ED5      plan-2    CAX       0.020
 ED5      plan-2    CAW       0.020
 ED5      plan-3    NBN       0.020
 ED5      plan-3    CBB       0.020
 ED5      plan-3    SBQ       0.020
 ED5      plan-3    CAZ       0.020
 ED5      plan-4    CBJ       0.020
 ED5      plan-4    SBQ       0.020
 ED5      plan-4    CAN       0.020
 ED5      plan-4    CBF       0.020
 ED5      plan-4    CAL       0.020
 ED5      plan-4    CAK       0.020
 ED5      plan-4    CAM       0.020
 ED5      plan-4    HAN       0.020
 ED5      plan-4    HAL       0.020
 ED5      plan-4    HAK       0.020
 ED5      plan-4    HAM       0.020
 ED5      plan-4    CAA       0.020
 ED5      plan-5    NBM       0.020
 ED5      plan-5    CAY       0.020
 ED5      plan-5    CBH       0.020
 ED5      plan-5    CBA       0.020
 ED5      plan-6    CBH       0.020
 ED5      plan-6    NBM       0.020
 ED5      plan-6    CAQ       0.020
 ED5      plan-6    CAR       0.020
 ED5      plan-6    CAO       0.020
 ED5      plan-6    CAP       0.020
 ED5      plan-6    CBG       0.020
 ED5      plan-6    HAQ       0.020
 ED5      plan-6    HAO       0.020
 ED5      plan-6    HAR       0.020
 ED5      plan-6    HAP       0.020
 ED5      plan-6    CAJ       0.020
 ED5      plan-7    CBI       0.020
 ED5      plan-7    CBA       0.020
 ED5      plan-7    CAS       0.020
 ED5      plan-7    NBO       0.020
 ED5      plan-7    NBC       0.020
 ED5      plan-7    CAT       0.020
 ED5      plan-7    HAS       0.020
 ED5      plan-7    HAT       0.020
 ED5      plan-7    CAB       0.020
# ------------------------------------------------------
