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
GRD      GRD '"benzyl (S)-1-((2S,3S)-1-(3-(6-amino' non-polymer        78  40 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_GRD
#
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
 GRD           OAI    O    O         0.000      0.000    0.000    0.000
 GRD           CBK    C    C         0.000     -1.085   -0.039    0.541
 GRD           N1C    N    NH1       0.000     -1.444   -1.125    1.255
 GRD           HN1C   H    H         0.000     -2.347   -1.158    1.705
 GRD           CAU    C    CH2       0.000     -0.523   -2.257    1.377
 GRD           HAU    H    H         0.000      0.403   -1.924    1.850
 GRD           HAUA   H    H         0.000     -0.300   -2.654    0.384
 GRD           CAT    C    CH2       0.000     -1.169   -3.349    2.232
 GRD           HAT    H    H         0.000     -2.095   -3.682    1.758
 GRD           HATA   H    H         0.000     -1.392   -2.950    3.224
 GRD           CAV    C    CH2       0.000     -0.207   -4.532    2.361
 GRD           HAV    H    H         0.000      0.718   -4.197    2.834
 GRD           HAVA   H    H         0.000      0.015   -4.929    1.368
 GRD           N9     N    NR5       0.000     -0.826   -5.578    3.180
 GRD           C8     C    CR15      0.000     -0.662   -5.754    4.521
 GRD           H8     H    H         0.000     -0.046   -5.132    5.159
 GRD           N7     N    NRD5      0.000     -1.357   -6.779    4.923
 GRD           C5     C    CR56      0.000     -2.013   -7.320    3.869
 GRD           C4     C    CR56      0.000     -1.683   -6.554    2.738
 GRD           N3     N    NRD6      0.000     -2.203   -6.884    1.560
 GRD           C2     C    CR16      0.000     -3.017   -7.912    1.450
 GRD           H2     H    H         0.000     -3.425   -8.153    0.476
 GRD           N1     N    NRD6      0.000     -3.356   -8.661    2.484
 GRD           C6     C    CR6       0.000     -2.885   -8.409    3.701
 GRD           N6     N    NH2       0.000     -3.246   -9.199    4.778
 GRD           HN6A   H    H         0.000     -3.877   -9.985    4.652
 GRD           HN6    H    H         0.000     -2.884   -9.003    5.706
 GRD           CBU    C    CH1       0.000     -2.033    1.126    0.414
 GRD           HBU    H    H         0.000     -2.326    1.471    1.416
 GRD           OAJ    O    OH1       0.000     -1.386    2.192   -0.286
 GRD           HOAJ   H    H         0.000     -1.128    1.888   -1.166
 GRD           CBS    C    CH1       0.000     -3.278    0.690   -0.361
 GRD           HBS    H    H         0.000     -3.725   -0.187    0.129
 GRD           CAS    C    CH2       0.000     -2.886    0.329   -1.795
 GRD           HAS    H    H         0.000     -2.096   -0.426   -1.777
 GRD           HASA   H    H         0.000     -2.523    1.221   -2.308
 GRD           CAA    C    CH3       0.000     -4.106   -0.225   -2.532
 GRD           HAAB   H    H         0.000     -4.459   -1.093   -2.035
 GRD           HAAA   H    H         0.000     -4.874    0.505   -2.550
 GRD           HAA    H    H         0.000     -3.838   -0.476   -3.527
 GRD           N1E    N    NH1       0.000     -4.249    1.786   -0.381
 GRD           HN1E   H    H         0.000     -3.935    2.741   -0.280
 GRD           CBJ    C    C         0.000     -5.562    1.521   -0.535
 GRD           OAH    O    O         0.000     -5.933    0.379   -0.706
 GRD           CBR    C    CH1       0.000     -6.567    2.642   -0.494
 GRD           HBR    H    H         0.000     -6.221    3.467   -1.131
 GRD           CAY    C    CH2       0.000     -6.720    3.138    0.945
 GRD           HAY    H    H         0.000     -7.040    2.311    1.583
 GRD           HAYA   H    H         0.000     -7.468    3.933    0.978
 GRD           CBP    C    CH1       0.000     -5.378    3.677    1.443
 GRD           HBP    H    H         0.000     -4.601    2.912    1.305
 GRD           CAC    C    CH3       0.000     -5.489    4.029    2.928
 GRD           HACB   H    H         0.000     -4.560    4.402    3.275
 GRD           HACA   H    H         0.000     -6.237    4.767    3.063
 GRD           HAC    H    H         0.000     -5.747    3.161    3.480
 GRD           CAB    C    CH3       0.000     -5.005    4.932    0.650
 GRD           HABB   H    H         0.000     -5.715    5.695    0.839
 GRD           HABA   H    H         0.000     -4.043    5.265    0.944
 GRD           HAB    H    H         0.000     -4.998    4.707   -0.386
 GRD           N1D    N    NH1       0.000     -7.860    2.156   -0.982
 GRD           HN1D   H    H         0.000     -8.066    1.167   -0.969
 GRD           CBI    C    C         0.000     -8.775    3.029   -1.449
 GRD           OAG    O    O         0.000     -8.496    4.208   -1.548
 GRD           OBF    O    O2        0.000     -9.998    2.595   -1.806
 GRD           CAW    C    CH2       0.000    -10.933    3.591   -2.299
 GRD           HAW    H    H         0.000    -10.519    4.069   -3.190
 GRD           HAWA   H    H         0.000    -11.101    4.346   -1.528
 GRD           CBM    C    CR6       0.000    -12.240    2.925   -2.647
 GRD           CAQ    C    CR16      0.000    -13.230    2.807   -1.690
 GRD           HAQ    H    H         0.000    -13.067    3.193   -0.691
 GRD           CAN    C    CR16      0.000    -14.430    2.197   -2.009
 GRD           HAN    H    H         0.000    -15.206    2.104   -1.259
 GRD           CAP    C    CR16      0.000    -12.448    2.433   -3.921
 GRD           HAP    H    H         0.000    -11.672    2.526   -4.670
 GRD           CAM    C    CR16      0.000    -13.647    1.823   -4.240
 GRD           HAM    H    H         0.000    -13.810    1.439   -5.239
 GRD           CAL    C    CR16      0.000    -14.638    1.704   -3.283
 GRD           HAL    H    H         0.000    -15.577    1.226   -3.532
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
 GRD      OAI    n/a    CBK    START
 GRD      CBK    OAI    CBU    .
 GRD      N1C    CBK    CAU    .
 GRD      HN1C   N1C    .      .
 GRD      CAU    N1C    CAT    .
 GRD      HAU    CAU    .      .
 GRD      HAUA   CAU    .      .
 GRD      CAT    CAU    CAV    .
 GRD      HAT    CAT    .      .
 GRD      HATA   CAT    .      .
 GRD      CAV    CAT    N9     .
 GRD      HAV    CAV    .      .
 GRD      HAVA   CAV    .      .
 GRD      N9     CAV    C4     .
 GRD      C8     N9     N7     .
 GRD      H8     C8     .      .
 GRD      N7     C8     C5     .
 GRD      C5     N7     .      .
 GRD      C4     N9     N3     .
 GRD      N3     C4     C2     .
 GRD      C2     N3     N1     .
 GRD      H2     C2     .      .
 GRD      N1     C2     C6     .
 GRD      C6     N1     N6     .
 GRD      N6     C6     HN6    .
 GRD      HN6A   N6     .      .
 GRD      HN6    N6     .      .
 GRD      CBU    CBK    CBS    .
 GRD      HBU    CBU    .      .
 GRD      OAJ    CBU    HOAJ   .
 GRD      HOAJ   OAJ    .      .
 GRD      CBS    CBU    N1E    .
 GRD      HBS    CBS    .      .
 GRD      CAS    CBS    CAA    .
 GRD      HAS    CAS    .      .
 GRD      HASA   CAS    .      .
 GRD      CAA    CAS    HAA    .
 GRD      HAAB   CAA    .      .
 GRD      HAAA   CAA    .      .
 GRD      HAA    CAA    .      .
 GRD      N1E    CBS    CBJ    .
 GRD      HN1E   N1E    .      .
 GRD      CBJ    N1E    CBR    .
 GRD      OAH    CBJ    .      .
 GRD      CBR    CBJ    N1D    .
 GRD      HBR    CBR    .      .
 GRD      CAY    CBR    CBP    .
 GRD      HAY    CAY    .      .
 GRD      HAYA   CAY    .      .
 GRD      CBP    CAY    CAB    .
 GRD      HBP    CBP    .      .
 GRD      CAC    CBP    HAC    .
 GRD      HACB   CAC    .      .
 GRD      HACA   CAC    .      .
 GRD      HAC    CAC    .      .
 GRD      CAB    CBP    HAB    .
 GRD      HABB   CAB    .      .
 GRD      HABA   CAB    .      .
 GRD      HAB    CAB    .      .
 GRD      N1D    CBR    CBI    .
 GRD      HN1D   N1D    .      .
 GRD      CBI    N1D    OBF    .
 GRD      OAG    CBI    .      .
 GRD      OBF    CBI    CAW    .
 GRD      CAW    OBF    CBM    .
 GRD      HAW    CAW    .      .
 GRD      HAWA   CAW    .      .
 GRD      CBM    CAW    CAP    .
 GRD      CAQ    CBM    CAN    .
 GRD      HAQ    CAQ    .      .
 GRD      CAN    CAQ    HAN    .
 GRD      HAN    CAN    .      .
 GRD      CAP    CBM    CAM    .
 GRD      HAP    CAP    .      .
 GRD      CAM    CAP    CAL    .
 GRD      HAM    CAM    .      .
 GRD      CAL    CAM    HAL    .
 GRD      HAL    CAL    .      END
 GRD      C4     C5     .    ADD
 GRD      C5     C6     .    ADD
 GRD      CAN    CAL    .    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
 GRD      C4     C5        double      1.490    0.020
 GRD      N3     C4        single      1.355    0.020
 GRD      C4     N9        single      1.337    0.020
 GRD      C5     C6        single      1.490    0.020
 GRD      C5     N7        single      1.350    0.020
 GRD      C6     N1        double      1.350    0.020
 GRD      N6     C6        single      1.355    0.020
 GRD      N7     C8        double      1.350    0.020
 GRD      C8     N9        single      1.337    0.020
 GRD      N1     C2        single      1.337    0.020
 GRD      C2     N3        double      1.337    0.020
 GRD      CAN    CAL       double      1.390    0.020
 GRD      CAN    CAQ       single      1.390    0.020
 GRD      CAL    CAM       single      1.390    0.020
 GRD      CAT    CAU       single      1.524    0.020
 GRD      CAU    N1C       single      1.450    0.020
 GRD      CAQ    CBM       double      1.390    0.020
 GRD      CBM    CAW       single      1.511    0.020
 GRD      CAP    CBM       single      1.390    0.020
 GRD      CAA    CAS       single      1.513    0.020
 GRD      OAH    CBJ       double      1.220    0.020
 GRD      OAG    CBI       double      1.220    0.020
 GRD      CAS    CBS       single      1.524    0.020
 GRD      CAV    CAT       single      1.524    0.020
 GRD      N9     CAV       single      1.462    0.020
 GRD      CBK    OAI       double      1.220    0.020
 GRD      N1C    CBK       single      1.330    0.020
 GRD      CBU    CBK       single      1.500    0.020
 GRD      OAJ    CBU       single      1.432    0.020
 GRD      CBS    CBU       single      1.524    0.020
 GRD      N1E    CBS       single      1.450    0.020
 GRD      CBJ    N1E       single      1.330    0.020
 GRD      CBR    CBJ       single      1.500    0.020
 GRD      CAY    CBR       single      1.524    0.020
 GRD      N1D    CBR       single      1.450    0.020
 GRD      CBP    CAY       single      1.524    0.020
 GRD      CAB    CBP       single      1.524    0.020
 GRD      CAC    CBP       single      1.524    0.020
 GRD      CBI    N1D       single      1.330    0.020
 GRD      OBF    CBI       single      1.454    0.020
 GRD      CAW    OBF       single      1.426    0.020
 GRD      CAM    CAP       double      1.390    0.020
 GRD      H8     C8        single      1.083    0.020
 GRD      HAN    CAN       single      1.083    0.020
 GRD      HAL    CAL       single      1.083    0.020
 GRD      HAU    CAU       single      1.092    0.020
 GRD      HAUA   CAU       single      1.092    0.020
 GRD      HAQ    CAQ       single      1.083    0.020
 GRD      HAA    CAA       single      1.059    0.020
 GRD      HAAA   CAA       single      1.059    0.020
 GRD      HAAB   CAA       single      1.059    0.020
 GRD      HAS    CAS       single      1.092    0.020
 GRD      HASA   CAS       single      1.092    0.020
 GRD      HAT    CAT       single      1.092    0.020
 GRD      HATA   CAT       single      1.092    0.020
 GRD      H2     C2        single      1.083    0.020
 GRD      HN6    N6        single      1.010    0.020
 GRD      HN6A   N6        single      1.010    0.020
 GRD      HN1C   N1C       single      1.010    0.020
 GRD      HAV    CAV       single      1.092    0.020
 GRD      HAVA   CAV       single      1.092    0.020
 GRD      HBU    CBU       single      1.099    0.020
 GRD      HOAJ   OAJ       single      0.967    0.020
 GRD      HBS    CBS       single      1.099    0.020
 GRD      HN1E   N1E       single      1.010    0.020
 GRD      HBR    CBR       single      1.099    0.020
 GRD      HAY    CAY       single      1.092    0.020
 GRD      HAYA   CAY       single      1.092    0.020
 GRD      HBP    CBP       single      1.099    0.020
 GRD      HAB    CAB       single      1.059    0.020
 GRD      HABA   CAB       single      1.059    0.020
 GRD      HABB   CAB       single      1.059    0.020
 GRD      HAC    CAC       single      1.059    0.020
 GRD      HACA   CAC       single      1.059    0.020
 GRD      HACB   CAC       single      1.059    0.020
 GRD      HN1D   N1D       single      1.010    0.020
 GRD      HAW    CAW       single      1.092    0.020
 GRD      HAWA   CAW       single      1.092    0.020
 GRD      HAP    CAP       single      1.083    0.020
 GRD      HAM    CAM       single      1.083    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
 GRD      OAI    CBK    N1C     123.000    3.000
 GRD      OAI    CBK    CBU     120.500    3.000
 GRD      N1C    CBK    CBU     116.500    3.000
 GRD      CBK    N1C    HN1C    120.000    3.000
 GRD      CBK    N1C    CAU     121.500    3.000
 GRD      HN1C   N1C    CAU     118.500    3.000
 GRD      N1C    CAU    HAU     109.470    3.000
 GRD      N1C    CAU    HAUA    109.470    3.000
 GRD      N1C    CAU    CAT     112.000    3.000
 GRD      HAU    CAU    HAUA    107.900    3.000
 GRD      HAU    CAU    CAT     109.470    3.000
 GRD      HAUA   CAU    CAT     109.470    3.000
 GRD      CAU    CAT    HAT     109.470    3.000
 GRD      CAU    CAT    HATA    109.470    3.000
 GRD      CAU    CAT    CAV     111.000    3.000
 GRD      HAT    CAT    HATA    107.900    3.000
 GRD      HAT    CAT    CAV     109.470    3.000
 GRD      HATA   CAT    CAV     109.470    3.000
 GRD      CAT    CAV    HAV     109.470    3.000
 GRD      CAT    CAV    HAVA    109.470    3.000
 GRD      CAT    CAV    N9      109.500    3.000
 GRD      HAV    CAV    HAVA    107.900    3.000
 GRD      HAV    CAV    N9      109.500    3.000
 GRD      HAVA   CAV    N9      109.500    3.000
 GRD      CAV    N9     C8      126.000    3.000
 GRD      CAV    N9     C4      126.000    3.000
 GRD      C8     N9     C4      108.000    3.000
 GRD      N9     C8     H8      126.000    3.000
 GRD      N9     C8     N7      108.000    3.000
 GRD      H8     C8     N7      126.000    3.000
 GRD      C8     N7     C5      108.000    3.000
 GRD      N7     C5     C4      108.000    3.000
 GRD      N7     C5     C6      132.000    3.000
 GRD      C4     C5     C6      120.000    3.000
 GRD      N9     C4     N3      132.000    3.000
 GRD      N9     C4     C5      108.000    3.000
 GRD      N3     C4     C5      120.000    3.000
 GRD      C4     N3     C2      120.000    3.000
 GRD      N3     C2     H2      120.000    3.000
 GRD      N3     C2     N1      120.000    3.000
 GRD      H2     C2     N1      120.000    3.000
 GRD      C2     N1     C6      120.000    3.000
 GRD      N1     C6     N6      120.000    3.000
 GRD      N1     C6     C5      120.000    3.000
 GRD      N6     C6     C5      120.000    3.000
 GRD      C6     N6     HN6A    120.000    3.000
 GRD      C6     N6     HN6     120.000    3.000
 GRD      HN6A   N6     HN6     120.000    3.000
 GRD      CBK    CBU    HBU     108.810    3.000
 GRD      CBK    CBU    OAJ     109.470    3.000
 GRD      CBK    CBU    CBS     109.470    3.000
 GRD      HBU    CBU    OAJ     109.470    3.000
 GRD      HBU    CBU    CBS     108.340    3.000
 GRD      OAJ    CBU    CBS     109.470    3.000
 GRD      CBU    OAJ    HOAJ    109.470    3.000
 GRD      CBU    CBS    HBS     108.340    3.000
 GRD      CBU    CBS    CAS     111.000    3.000
 GRD      CBU    CBS    N1E     110.000    3.000
 GRD      HBS    CBS    CAS     108.340    3.000
 GRD      HBS    CBS    N1E     108.550    3.000
 GRD      CAS    CBS    N1E     110.000    3.000
 GRD      CBS    CAS    HAS     109.470    3.000
 GRD      CBS    CAS    HASA    109.470    3.000
 GRD      CBS    CAS    CAA     111.000    3.000
 GRD      HAS    CAS    HASA    107.900    3.000
 GRD      HAS    CAS    CAA     109.470    3.000
 GRD      HASA   CAS    CAA     109.470    3.000
 GRD      CAS    CAA    HAAB    109.470    3.000
 GRD      CAS    CAA    HAAA    109.470    3.000
 GRD      CAS    CAA    HAA     109.470    3.000
 GRD      HAAB   CAA    HAAA    109.470    3.000
 GRD      HAAB   CAA    HAA     109.470    3.000
 GRD      HAAA   CAA    HAA     109.470    3.000
 GRD      CBS    N1E    HN1E    118.500    3.000
 GRD      CBS    N1E    CBJ     121.500    3.000
 GRD      HN1E   N1E    CBJ     120.000    3.000
 GRD      N1E    CBJ    OAH     123.000    3.000
 GRD      N1E    CBJ    CBR     116.500    3.000
 GRD      OAH    CBJ    CBR     120.500    3.000
 GRD      CBJ    CBR    HBR     108.810    3.000
 GRD      CBJ    CBR    CAY     109.470    3.000
 GRD      CBJ    CBR    N1D     111.600    3.000
 GRD      HBR    CBR    CAY     108.340    3.000
 GRD      HBR    CBR    N1D     108.550    3.000
 GRD      CAY    CBR    N1D     110.000    3.000
 GRD      CBR    CAY    HAY     109.470    3.000
 GRD      CBR    CAY    HAYA    109.470    3.000
 GRD      CBR    CAY    CBP     111.000    3.000
 GRD      HAY    CAY    HAYA    107.900    3.000
 GRD      HAY    CAY    CBP     109.470    3.000
 GRD      HAYA   CAY    CBP     109.470    3.000
 GRD      CAY    CBP    HBP     108.340    3.000
 GRD      CAY    CBP    CAC     111.000    3.000
 GRD      CAY    CBP    CAB     111.000    3.000
 GRD      HBP    CBP    CAC     108.340    3.000
 GRD      HBP    CBP    CAB     108.340    3.000
 GRD      CAC    CBP    CAB     111.000    3.000
 GRD      CBP    CAC    HACB    109.470    3.000
 GRD      CBP    CAC    HACA    109.470    3.000
 GRD      CBP    CAC    HAC     109.470    3.000
 GRD      HACB   CAC    HACA    109.470    3.000
 GRD      HACB   CAC    HAC     109.470    3.000
 GRD      HACA   CAC    HAC     109.470    3.000
 GRD      CBP    CAB    HABB    109.470    3.000
 GRD      CBP    CAB    HABA    109.470    3.000
 GRD      CBP    CAB    HAB     109.470    3.000
 GRD      HABB   CAB    HABA    109.470    3.000
 GRD      HABB   CAB    HAB     109.470    3.000
 GRD      HABA   CAB    HAB     109.470    3.000
 GRD      CBR    N1D    HN1D    118.500    3.000
 GRD      CBR    N1D    CBI     121.500    3.000
 GRD      HN1D   N1D    CBI     120.000    3.000
 GRD      N1D    CBI    OAG     123.000    3.000
 GRD      N1D    CBI    OBF     118.000    3.000
 GRD      OAG    CBI    OBF     119.000    3.000
 GRD      CBI    OBF    CAW     120.000    3.000
 GRD      OBF    CAW    HAW     109.470    3.000
 GRD      OBF    CAW    HAWA    109.470    3.000
 GRD      OBF    CAW    CBM     109.470    3.000
 GRD      HAW    CAW    HAWA    107.900    3.000
 GRD      HAW    CAW    CBM     109.470    3.000
 GRD      HAWA   CAW    CBM     109.470    3.000
 GRD      CAW    CBM    CAQ     120.000    3.000
 GRD      CAW    CBM    CAP     120.000    3.000
 GRD      CAQ    CBM    CAP     120.000    3.000
 GRD      CBM    CAQ    HAQ     120.000    3.000
 GRD      CBM    CAQ    CAN     120.000    3.000
 GRD      HAQ    CAQ    CAN     120.000    3.000
 GRD      CAQ    CAN    HAN     120.000    3.000
 GRD      CAQ    CAN    CAL     120.000    3.000
 GRD      HAN    CAN    CAL     120.000    3.000
 GRD      CBM    CAP    HAP     120.000    3.000
 GRD      CBM    CAP    CAM     120.000    3.000
 GRD      HAP    CAP    CAM     120.000    3.000
 GRD      CAP    CAM    HAM     120.000    3.000
 GRD      CAP    CAM    CAL     120.000    3.000
 GRD      HAM    CAM    CAL     120.000    3.000
 GRD      CAM    CAL    HAL     120.000    3.000
 GRD      CAM    CAL    CAN     120.000    3.000
 GRD      HAL    CAL    CAN     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
 GRD      CONST_1  OAI    CBK    N1C    CAU        0.000    0.000   0
 GRD      var_1    CBK    N1C    CAU    CAT      179.999   20.000   3
 GRD      var_2    N1C    CAU    CAT    CAV     -179.964   20.000   3
 GRD      var_3    CAU    CAT    CAV    N9       179.987   20.000   3
 GRD      var_4    CAT    CAV    N9     C4        84.945   20.000   1
 GRD      CONST_2  CAV    N9     C8     N7       180.000    0.000   0
 GRD      CONST_3  N9     C8     N7     C5         0.000    0.000   0
 GRD      CONST_4  C8     N7     C5     C4         0.000    0.000   0
 GRD      CONST_5  N7     C5     C6     N1       180.000    0.000   0
 GRD      CONST_6  CAV    N9     C4     N3         0.000    0.000   0
 GRD      CONST_7  N9     C4     C5     N7         0.000    0.000   0
 GRD      CONST_8  N9     C4     N3     C2       180.000    0.000   0
 GRD      CONST_9  C4     N3     C2     N1         0.000    0.000   0
 GRD      CONST_10 N3     C2     N1     C6         0.000    0.000   0
 GRD      CONST_11 C2     N1     C6     N6       180.000    0.000   0
 GRD      CONST_12 N1     C6     N6     HN6      179.974    0.000   0
 GRD      var_5    OAI    CBK    CBU    CBS      114.962   20.000   3
 GRD      var_6    CBK    CBU    OAJ    HOAJ      59.984   20.000   1
 GRD      var_7    CBK    CBU    CBS    N1E      175.010   20.000   3
 GRD      var_8    CBU    CBS    CAS    CAA      175.005   20.000   3
 GRD      var_9    CBS    CAS    CAA    HAA      179.960   20.000   3
 GRD      var_10   CBU    CBS    N1E    CBJ     -154.953   20.000   3
 GRD      CONST_13 CBS    N1E    CBJ    CBR      180.000    0.000   0
 GRD      var_11   N1E    CBJ    CBR    N1D      167.172   20.000   3
 GRD      var_12   CBJ    CBR    CAY    CBP       61.423   20.000   3
 GRD      var_13   CBR    CAY    CBP    CAB       66.292   20.000   3
 GRD      var_14   CAY    CBP    CAC    HAC       59.989   20.000   3
 GRD      var_15   CAY    CBP    CAB    HAB      -55.834   20.000   3
 GRD      var_16   CBJ    CBR    N1D    CBI     -158.361   20.000   3
 GRD      CONST_14 CBR    N1D    CBI    OBF      180.000    0.000   0
 GRD      var_17   N1D    CBI    OBF    CAW      179.971   20.000   1
 GRD      var_18   CBI    OBF    CAW    CBM     -179.985   20.000   1
 GRD      var_19   OBF    CAW    CBM    CAP      -89.942   20.000   2
 GRD      CONST_15 CAW    CBM    CAQ    CAN      180.000    0.000   0
 GRD      CONST_16 CBM    CAQ    CAN    CAL        0.000    0.000   0
 GRD      CONST_17 CAQ    CAN    CAL    CAM        0.000    0.000   0
 GRD      CONST_18 CAW    CBM    CAP    CAM      180.000    0.000   0
 GRD      CONST_19 CBM    CAP    CAM    CAL        0.000    0.000   0
 GRD      CONST_20 CAP    CAM    CAL    CAN        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
 GRD      chir_01  CBU    CBK    OAJ    CBS       negativ
 GRD      chir_02  CBS    CAS    CBU    N1E       negativ
 GRD      chir_03  CBR    CBJ    CAY    N1D       positiv
 GRD      chir_04  CBP    CAY    CAB    CAC       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
 GRD      plan-1    C4        0.020
 GRD      plan-1    C5        0.020
 GRD      plan-1    N3        0.020
 GRD      plan-1    N9        0.020
 GRD      plan-1    C8        0.020
 GRD      plan-1    N7        0.020
 GRD      plan-1    C6        0.020
 GRD      plan-1    N1        0.020
 GRD      plan-1    N6        0.020
 GRD      plan-1    C2        0.020
 GRD      plan-1    H8        0.020
 GRD      plan-1    CAV       0.020
 GRD      plan-1    H2        0.020
 GRD      plan-1    HN6A      0.020
 GRD      plan-1    HN6       0.020
 GRD      plan-2    CAN       0.020
 GRD      plan-2    CAL       0.020
 GRD      plan-2    CAQ       0.020
 GRD      plan-2    HAN       0.020
 GRD      plan-2    CBM       0.020
 GRD      plan-2    CAP       0.020
 GRD      plan-2    CAM       0.020
 GRD      plan-2    HAL       0.020
 GRD      plan-2    CAW       0.020
 GRD      plan-2    HAQ       0.020
 GRD      plan-2    HAP       0.020
 GRD      plan-2    HAM       0.020
 GRD      plan-3    N6        0.020
 GRD      plan-3    C6        0.020
 GRD      plan-3    HN6       0.020
 GRD      plan-3    HN6A      0.020
 GRD      plan-4    CBK       0.020
 GRD      plan-4    OAI       0.020
 GRD      plan-4    N1C       0.020
 GRD      plan-4    CBU       0.020
 GRD      plan-4    HN1C      0.020
 GRD      plan-5    N1C       0.020
 GRD      plan-5    CAU       0.020
 GRD      plan-5    CBK       0.020
 GRD      plan-5    HN1C      0.020
 GRD      plan-6    N1E       0.020
 GRD      plan-6    CBS       0.020
 GRD      plan-6    CBJ       0.020
 GRD      plan-6    HN1E      0.020
 GRD      plan-7    CBJ       0.020
 GRD      plan-7    OAH       0.020
 GRD      plan-7    N1E       0.020
 GRD      plan-7    CBR       0.020
 GRD      plan-7    HN1E      0.020
 GRD      plan-8    N1D       0.020
 GRD      plan-8    CBR       0.020
 GRD      plan-8    CBI       0.020
 GRD      plan-8    HN1D      0.020
 GRD      plan-9    CBI       0.020
 GRD      plan-9    OAG       0.020
 GRD      plan-9    N1D       0.020
 GRD      plan-9    OBF       0.020
 GRD      plan-9    HN1D      0.020
# ------------------------------------------------------
