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
CCG      CCG 'CALICHEAMICIN GAMMA-1               ' non-polymer       158  84 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CCG
#
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
 CCG           IBI    I    I         0.000      0.000    0.000    0.000
 CCG           CAV    C    CR6       0.000     -1.853   -0.083   -0.973
 CCG           CBA    C    CR6       0.000     -2.529    1.081   -1.260
 CCG           CBC    C    CH3       0.000     -1.936    2.411   -0.873
 CCG           HBC3   H    H         0.000     -0.879    2.345   -0.890
 CCG           HBC2   H    H         0.000     -2.254    3.152   -1.560
 CCG           HBC1   H    H         0.000     -2.258    2.672    0.101
 CCG           CAW    C    CR6       0.000     -2.394   -1.314   -1.328
 CCG           OBQ    O    O2        0.000     -1.720   -2.458   -1.042
 CCG           CBJ    C    CH1       0.000     -2.057   -2.810    0.303
 CCG           HBJ    H    H         0.000     -1.907   -1.940    0.956
 CCG           CBK    C    CH1       0.000     -1.155   -3.956    0.768
 CCG           HBK    H    H         0.000     -0.103   -3.647    0.703
 CCG           OBR    O    OH1       0.000     -1.371   -5.100   -0.061
 CCG           HOBR   H    H         0.000     -1.152   -4.880   -0.976
 CCG           CBL    C    CH1       0.000     -1.500   -4.303    2.221
 CCG           HBL    H    H         0.000     -1.235   -3.461    2.875
 CCG           OBS    O    O2        0.000     -0.776   -5.469    2.621
 CCG           CBP    C    CH3       0.000      0.455   -5.015    3.187
 CCG           HBP3   H    H         0.000      0.253   -4.395    4.021
 CCG           HBP2   H    H         0.000      1.029   -5.849    3.499
 CCG           HBP1   H    H         0.000      0.997   -4.466    2.462
 CCG           CBM    C    CH1       0.000     -3.006   -4.577    2.316
 CCG           HBM    H    H         0.000     -3.289   -4.715    3.369
 CCG           OBT    O    OH1       0.000     -3.326   -5.756    1.575
 CCG           HOBT   H    H         0.000     -4.276   -5.922    1.630
 CCG           CBN    C    CH1       0.000     -3.766   -3.383    1.732
 CCG           HBN    H    H         0.000     -3.500   -2.474    2.289
 CCG           CBO    C    CH3       0.000     -5.272   -3.631    1.854
 CCG           HBO3   H    H         0.000     -5.517   -3.837    2.864
 CCG           HBO2   H    H         0.000     -5.800   -2.770    1.533
 CCG           HBO1   H    H         0.000     -5.545   -4.457    1.250
 CCG           OBU    O    O2        0.000     -3.422   -3.215    0.359
 CCG           CAX    C    CR6       0.000     -3.623   -1.379   -1.974
 CCG           OBF    O    O2        0.000     -4.150   -2.586   -2.318
 CCG           CBD    C    CH3       0.000     -5.071   -2.944   -1.286
 CCG           HBD3   H    H         0.000     -5.900   -2.285   -1.308
 CCG           HBD2   H    H         0.000     -5.405   -3.937   -1.440
 CCG           HBD1   H    H         0.000     -4.591   -2.875   -0.344
 CCG           CAY    C    CR6       0.000     -4.318   -0.211   -2.261
 CCG           OBG    O    O2        0.000     -5.518   -0.269   -2.892
 CCG           CBE    C    CH3       0.000     -6.521   -0.234   -1.875
 CCG           HBE3   H    H         0.000     -6.451   -1.106   -1.278
 CCG           HBE2   H    H         0.000     -6.379    0.622   -1.267
 CCG           HBE1   H    H         0.000     -7.479   -0.191   -2.325
 CCG           CAZ    C    CR6       0.000     -3.767    1.030   -1.909
 CCG           CBB    C    C         0.000     -4.493    2.275   -2.216
 CCG           OBH    O    O         0.000     -4.235    2.895   -3.229
 CCG           SAU    S    S2        0.000     -5.736    2.863   -1.114
 CCG           CAO    C    CH1       0.000     -6.308    4.315   -2.033
 CCG           HAO    H    H         0.000     -5.442    4.909   -2.358
 CCG           CAN    C    CH1       0.000     -7.207    5.169   -1.133
 CCG           HAN    H    H         0.000     -7.468    6.103   -1.651
 CCG           OAS    O    OH1       0.000     -6.523    5.470    0.085
 CCG           HOAS   H    H         0.000     -7.098    5.998    0.655
 CCG           CAP    C    CH1       0.000     -7.109    3.864   -3.256
 CCG           HAP    H    H         0.000     -7.474    4.747   -3.798
 CCG           CAQ    C    CH3       0.000     -6.208    3.038   -4.178
 CCG           HAQ3   H    H         0.000     -6.734    2.798   -5.065
 CCG           HAQ2   H    H         0.000     -5.342    3.598   -4.423
 CCG           HAQ1   H    H         0.000     -5.921    2.145   -3.686
 CCG           OAT    O    O2        0.000     -8.218    3.070   -2.841
 CCG           CAL    C    CH1       0.000     -9.120    3.923   -2.138
 CCG           HAL    H    H         0.000     -9.349    4.802   -2.756
 CCG           CAM    C    CH2       0.000     -8.483    4.377   -0.823
 CCG           HAM2   H    H         0.000     -8.233    3.505   -0.215
 CCG           HAM1   H    H         0.000     -9.183    5.012   -0.276
 CCG           OAR    O    O2        0.000    -10.327    3.211   -1.861
 CCG           NAJ    N    NH1       0.000    -11.304    3.625   -2.868
 CCG           HNAJ   H    H         0.000    -11.209    4.390   -3.520
 CCG           CAD    C    CH1       0.000    -12.447    2.711   -2.748
 CCG           HAD    H    H         0.000    -13.148    2.889   -3.576
 CCG           CAC    C    CH1       0.000    -13.159    2.953   -1.413
 CCG           HAC    H    H         0.000    -14.074    2.347   -1.367
 CCG           OAI    O    OH1       0.000    -13.492    4.336   -1.289
 CCG           HOAI   H    H         0.000    -13.928    4.487   -0.440
 CCG           CAB    C    CH1       0.000    -12.216    2.548   -0.274
 CCG           HAB    H    H         0.000    -12.750    2.607    0.685
 CCG           OAH    O    O2        0.000    -11.090    3.427   -0.250
 CCG           CBV    C    CH1       0.000    -10.864    3.771    1.119
 CCG           HBV    H    H         0.000    -11.829    3.861    1.636
 CCG           OCF    O    O2        0.000    -10.086    2.752    1.742
 CCG           CBZ    C    CH2       0.000    -10.036    3.041    3.138
 CCG           HBZ1   H    H         0.000     -9.565    2.207    3.662
 CCG           HBZ2   H    H         0.000    -11.052    3.178    3.514
 CCG           CBY    C    CH1       0.000     -9.226    4.317    3.375
 CCG           HBY    H    H         0.000     -8.211    4.188    2.975
 CCG           NCE    N    NH1       0.000     -9.156    4.594    4.816
 CCG           HNCE   H    H         0.000     -9.806    5.148    5.356
 CCG           CCA    C    CH2       0.000     -7.958    3.910    5.320
 CCG           HCA1   H    H         0.000     -7.087    4.231    4.745
 CCG           HCA2   H    H         0.000     -8.084    2.830    5.214
 CCG           CCB    C    CH3       0.000     -7.754    4.258    6.796
 CCG           HCB3   H    H         0.000     -6.890    3.765    7.163
 CCG           HCB2   H    H         0.000     -7.631    5.306    6.902
 CCG           HCB1   H    H         0.000     -8.599    3.947    7.356
 CCG           CBX    C    CH1       0.000     -9.916    5.486    2.662
 CCG           HBX    H    H         0.000     -9.285    6.383    2.728
 CCG           CBW    C    CH2       0.000    -10.123    5.108    1.190
 CCG           HBW2   H    H         0.000     -9.154    5.015    0.695
 CCG           HBW1   H    H         0.000    -10.712    5.880    0.692
 CCG           OCD    O    O2        0.000    -11.181    5.742    3.273
 CCG           CCC    C    CH3       0.000    -11.396    7.153    3.203
 CCG           HCC3   H    H         0.000    -11.485    7.446    2.189
 CCG           HCC2   H    H         0.000    -12.285    7.401    3.721
 CCG           HCC1   H    H         0.000    -10.577    7.657    3.646
 CCG           CAE    C    CH1       0.000    -11.954    1.264   -2.796
 CCG           HAE    H    H         0.000    -12.809    0.583   -2.682
 CCG           CAF    C    CH3       0.000    -11.271    1.002   -4.140
 CCG           HAF3   H    H         0.000    -10.928    0.001   -4.174
 CCG           HAF2   H    H         0.000    -11.963    1.164   -4.926
 CCG           HAF1   H    H         0.000    -10.449    1.660   -4.254
 CCG           OAK    O    O2        0.000    -11.023    1.036   -1.740
 CCG           CAA    C    CH1       0.000    -11.739    1.112   -0.508
 CCG           HAA    H    H         0.000    -12.608    0.441   -0.550
 CCG           OAG    O    O2        0.000    -10.884    0.714    0.564
 CCG           CCG    C    CH1       0.000     -9.918   -0.183    0.012
 CCG           HCG    H    H         0.000     -9.593    0.170   -0.977
 CCG           CCR    C    C         0.000    -10.496   -1.570   -0.094
 CCG           CCH    C    CSP       0.000     -8.744   -0.306    0.929
 CCG           CCI    C    CSP       0.000     -8.029   -0.953    1.633
 CCG           CCJ    C    C1        0.000     -7.199   -1.910    2.289
 CCG           HCJ    H    H         0.000     -6.286   -1.565    2.745
 CCG           CCK    C    C1        0.000     -7.492   -3.213    2.369
 CCG           HCK    H    H         0.000     -6.804   -3.861    2.885
 CCG           CCL    C    CSP       0.000     -8.672   -3.787    1.804
 CCG           CCM    C    CSP       0.000     -9.813   -4.050    1.544
 CCG           CCN    C    CT        0.000    -11.196   -3.642    1.184
 CCG           OCY    O    OH1       0.000    -12.101   -4.013    2.210
 CCG           HOCY   H    H         0.000    -11.847   -3.577    3.034
 CCG           CCO    C    CH2       0.000    -11.586   -4.270   -0.150
 CCG           HCO1   H    H         0.000    -12.656   -4.121   -0.309
 CCG           HCO2   H    H         0.000    -11.370   -5.340   -0.112
 CCG           CCP    C    C         0.000    -10.818   -3.641   -1.279
 CCG           OCZ    O    O         0.000    -10.615   -4.291   -2.284
 CCG           CCQ    C    C         0.000    -10.322   -2.319   -1.211
 CCG           NDC    N    NH1       0.000     -9.645   -1.777   -2.310
 CCG           HNDC   H    H         0.000     -8.689   -1.466   -2.211
 CCG           CCW    C    C         0.000    -10.269   -1.669   -3.500
 CCG           ODB    O    O2        0.000     -9.589   -1.242   -4.580
 CCG           CCX    C    CH3       0.000    -10.260   -1.126   -5.862
 CCG           HCX3   H    H         0.000    -10.634   -2.074   -6.158
 CCG           HCX2   H    H         0.000    -11.067   -0.441   -5.785
 CCG           HCX1   H    H         0.000     -9.576   -0.777   -6.595
 CCG           ODA    O    O         0.000    -11.446   -1.957   -3.598
 CCG           CCS    C    C         0.000    -11.162   -2.129    1.038
 CCG           CCT    C    C1        0.000    -11.740   -1.341    1.948
 CCG           HCT    H    H         0.000    -12.594   -1.694    2.501
 CCG           CCU    C    CH2       0.000    -11.196    0.042    2.202
 CCG           HCU1   H    H         0.000    -10.207    0.133    1.750
 CCG           HCU2   H    H         0.000    -11.120    0.211    3.278
 CCG           SDD    S    S2        0.000    -12.312    1.274    1.473
 CCG           SDE    S    S2        0.000    -13.780    1.315    2.904
 CCG           SDF    S    S2        0.000    -13.147    2.916    4.015
 CCG           CCV    C    CH3       0.000    -14.021    4.258    3.161
 CCG           HCV3   H    H         0.000    -13.786    4.244    2.125
 CCG           HCV2   H    H         0.000    -15.071    4.141    3.278
 CCG           HCV1   H    H         0.000    -13.733    5.197    3.567
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
 CCG      IBI    n/a    CAV    START
 CCG      CAV    IBI    CAW    .
 CCG      CBA    CAV    CBC    .
 CCG      CBC    CBA    HBC1   .
 CCG      HBC3   CBC    .      .
 CCG      HBC2   CBC    .      .
 CCG      HBC1   CBC    .      .
 CCG      CAW    CAV    CAX    .
 CCG      OBQ    CAW    CBJ    .
 CCG      CBJ    OBQ    CBK    .
 CCG      HBJ    CBJ    .      .
 CCG      CBK    CBJ    CBL    .
 CCG      HBK    CBK    .      .
 CCG      OBR    CBK    HOBR   .
 CCG      HOBR   OBR    .      .
 CCG      CBL    CBK    CBM    .
 CCG      HBL    CBL    .      .
 CCG      OBS    CBL    CBP    .
 CCG      CBP    OBS    HBP1   .
 CCG      HBP3   CBP    .      .
 CCG      HBP2   CBP    .      .
 CCG      HBP1   CBP    .      .
 CCG      CBM    CBL    CBN    .
 CCG      HBM    CBM    .      .
 CCG      OBT    CBM    HOBT   .
 CCG      HOBT   OBT    .      .
 CCG      CBN    CBM    OBU    .
 CCG      HBN    CBN    .      .
 CCG      CBO    CBN    HBO1   .
 CCG      HBO3   CBO    .      .
 CCG      HBO2   CBO    .      .
 CCG      HBO1   CBO    .      .
 CCG      OBU    CBN    .      .
 CCG      CAX    CAW    CAY    .
 CCG      OBF    CAX    CBD    .
 CCG      CBD    OBF    HBD1   .
 CCG      HBD3   CBD    .      .
 CCG      HBD2   CBD    .      .
 CCG      HBD1   CBD    .      .
 CCG      CAY    CAX    CAZ    .
 CCG      OBG    CAY    CBE    .
 CCG      CBE    OBG    HBE1   .
 CCG      HBE3   CBE    .      .
 CCG      HBE2   CBE    .      .
 CCG      HBE1   CBE    .      .
 CCG      CAZ    CAY    CBB    .
 CCG      CBB    CAZ    SAU    .
 CCG      OBH    CBB    .      .
 CCG      SAU    CBB    CAO    .
 CCG      CAO    SAU    CAP    .
 CCG      HAO    CAO    .      .
 CCG      CAN    CAO    OAS    .
 CCG      HAN    CAN    .      .
 CCG      OAS    CAN    HOAS   .
 CCG      HOAS   OAS    .      .
 CCG      CAP    CAO    OAT    .
 CCG      HAP    CAP    .      .
 CCG      CAQ    CAP    HAQ1   .
 CCG      HAQ3   CAQ    .      .
 CCG      HAQ2   CAQ    .      .
 CCG      HAQ1   CAQ    .      .
 CCG      OAT    CAP    CAL    .
 CCG      CAL    OAT    OAR    .
 CCG      HAL    CAL    .      .
 CCG      CAM    CAL    HAM1   .
 CCG      HAM2   CAM    .      .
 CCG      HAM1   CAM    .      .
 CCG      OAR    CAL    NAJ    .
 CCG      NAJ    OAR    CAD    .
 CCG      HNAJ   NAJ    .      .
 CCG      CAD    NAJ    CAE    .
 CCG      HAD    CAD    .      .
 CCG      CAC    CAD    CAB    .
 CCG      HAC    CAC    .      .
 CCG      OAI    CAC    HOAI   .
 CCG      HOAI   OAI    .      .
 CCG      CAB    CAC    OAH    .
 CCG      HAB    CAB    .      .
 CCG      OAH    CAB    CBV    .
 CCG      CBV    OAH    OCF    .
 CCG      HBV    CBV    .      .
 CCG      OCF    CBV    CBZ    .
 CCG      CBZ    OCF    CBY    .
 CCG      HBZ1   CBZ    .      .
 CCG      HBZ2   CBZ    .      .
 CCG      CBY    CBZ    CBX    .
 CCG      HBY    CBY    .      .
 CCG      NCE    CBY    CCA    .
 CCG      HNCE   NCE    .      .
 CCG      CCA    NCE    CCB    .
 CCG      HCA1   CCA    .      .
 CCG      HCA2   CCA    .      .
 CCG      CCB    CCA    HCB1   .
 CCG      HCB3   CCB    .      .
 CCG      HCB2   CCB    .      .
 CCG      HCB1   CCB    .      .
 CCG      CBX    CBY    OCD    .
 CCG      HBX    CBX    .      .
 CCG      CBW    CBX    HBW1   .
 CCG      HBW2   CBW    .      .
 CCG      HBW1   CBW    .      .
 CCG      OCD    CBX    CCC    .
 CCG      CCC    OCD    HCC1   .
 CCG      HCC3   CCC    .      .
 CCG      HCC2   CCC    .      .
 CCG      HCC1   CCC    .      .
 CCG      CAE    CAD    OAK    .
 CCG      HAE    CAE    .      .
 CCG      CAF    CAE    HAF1   .
 CCG      HAF3   CAF    .      .
 CCG      HAF2   CAF    .      .
 CCG      HAF1   CAF    .      .
 CCG      OAK    CAE    CAA    .
 CCG      CAA    OAK    OAG    .
 CCG      HAA    CAA    .      .
 CCG      OAG    CAA    CCG    .
 CCG      CCG    OAG    CCH    .
 CCG      HCG    CCG    .      .
 CCG      CCR    CCG    .      .
 CCG      CCH    CCG    CCI    .
 CCG      CCI    CCH    CCJ    .
 CCG      CCJ    CCI    CCK    .
 CCG      HCJ    CCJ    .      .
 CCG      CCK    CCJ    CCL    .
 CCG      HCK    CCK    .      .
 CCG      CCL    CCK    CCM    .
 CCG      CCM    CCL    CCN    .
 CCG      CCN    CCM    CCS    .
 CCG      OCY    CCN    HOCY   .
 CCG      HOCY   OCY    .      .
 CCG      CCO    CCN    CCP    .
 CCG      HCO1   CCO    .      .
 CCG      HCO2   CCO    .      .
 CCG      CCP    CCO    CCQ    .
 CCG      OCZ    CCP    .      .
 CCG      CCQ    CCP    NDC    .
 CCG      NDC    CCQ    CCW    .
 CCG      HNDC   NDC    .      .
 CCG      CCW    NDC    ODA    .
 CCG      ODB    CCW    CCX    .
 CCG      CCX    ODB    HCX1   .
 CCG      HCX3   CCX    .      .
 CCG      HCX2   CCX    .      .
 CCG      HCX1   CCX    .      .
 CCG      ODA    CCW    .      .
 CCG      CCS    CCN    CCT    .
 CCG      CCT    CCS    CCU    .
 CCG      HCT    CCT    .      .
 CCG      CCU    CCT    SDD    .
 CCG      HCU1   CCU    .      .
 CCG      HCU2   CCU    .      .
 CCG      SDD    CCU    SDE    .
 CCG      SDE    SDD    SDF    .
 CCG      SDF    SDE    CCV    .
 CCG      CCV    SDF    HCV1   .
 CCG      HCV3   CCV    .      .
 CCG      HCV2   CCV    .      .
 CCG      HCV1   CCV    .      END
 CCG      CAN    CAM    .    ADD
 CCG      CCS    CCR    .    ADD
 CCG      CCR    CCQ    .    ADD
 CCG      CAA    CAB    .    ADD
 CCG      CBV    CBW    .    ADD
 CCG      CAZ    CBA    .    ADD
 CCG      CBJ    OBU    .    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
 CCG      OCD    CBX       single      1.426    0.020
 CCG      CCC    OCD       single      1.426    0.020
 CCG      CBC    CBA       single      1.506    0.020
 CCG      HBC1   CBC       single      1.059    0.020
 CCG      HBC2   CBC       single      1.059    0.020
 CCG      HBC3   CBC       single      1.059    0.020
 CCG      CAN    CAM       single      1.524    0.020
 CCG      OAS    CAN       single      1.432    0.020
 CCG      CAN    CAO       single      1.524    0.020
 CCG      HAN    CAN       single      1.099    0.020
 CCG      CCV    SDF       single      1.762    0.020
 CCG      HCV1   CCV       single      1.059    0.020
 CCG      HCV2   CCV       single      1.059    0.020
 CCG      HCV3   CCV       single      1.059    0.020
 CCG      SDF    SDE       single      2.000    0.020
 CCG      SDE    SDD       single      2.000    0.020
 CCG      SDD    CCU       single      1.762    0.020
 CCG      CCU    CCT       single      1.510    0.020
 CCG      HCU1   CCU       single      1.092    0.020
 CCG      HCU2   CCU       single      1.092    0.020
 CCG      CCT    CCS       double      1.340    0.020
 CCG      HCT    CCT       single      1.077    0.020
 CCG      CCS    CCR       single      1.460    0.020
 CCG      CCS    CCN       single      1.507    0.020
 CCG      CCR    CCQ       double      1.330    0.020
 CCG      CCR    CCG       single      1.500    0.020
 CCG      NDC    CCQ       single      1.330    0.020
 CCG      CCQ    CCP       single      1.460    0.020
 CCG      CCW    NDC       single      1.330    0.020
 CCG      HNDC   NDC       single      1.010    0.020
 CCG      ODA    CCW       double      1.220    0.020
 CCG      ODB    CCW       single      1.454    0.020
 CCG      CCX    ODB       single      1.426    0.020
 CCG      HCX1   CCX       single      1.059    0.020
 CCG      HCX2   CCX       single      1.059    0.020
 CCG      HCX3   CCX       single      1.059    0.020
 CCG      OCZ    CCP       double      1.220    0.020
 CCG      CCP    CCO       single      1.510    0.020
 CCG      CCO    CCN       single      1.524    0.020
 CCG      HCO1   CCO       single      1.092    0.020
 CCG      HCO2   CCO       single      1.092    0.020
 CCG      OCY    CCN       single      1.432    0.020
 CCG      CCN    CCM       single      1.470    0.020
 CCG      HOCY   OCY       single      0.967    0.020
 CCG      CCM    CCL       triple      1.180    0.020
 CCG      CCL    CCK       single      1.255    0.020
 CCG      CCK    CCJ       double      1.330    0.020
 CCG      HCK    CCK       single      1.077    0.020
 CCG      CCJ    CCI       single      1.255    0.020
 CCG      HCJ    CCJ       single      1.077    0.020
 CCG      CCI    CCH       triple      1.180    0.020
 CCG      CCH    CCG       single      1.470    0.020
 CCG      CCG    OAG       single      1.426    0.020
 CCG      HCG    CCG       single      1.099    0.020
 CCG      OAG    CAA       single      1.426    0.020
 CCG      CAA    CAB       single      1.524    0.020
 CCG      CAA    OAK       single      1.426    0.020
 CCG      HAA    CAA       single      1.099    0.020
 CCG      CAB    CAC       single      1.524    0.020
 CCG      OAH    CAB       single      1.426    0.020
 CCG      HAB    CAB       single      1.099    0.020
 CCG      OAI    CAC       single      1.432    0.020
 CCG      CAC    CAD       single      1.524    0.020
 CCG      HAC    CAC       single      1.099    0.020
 CCG      HOAI   OAI       single      0.967    0.020
 CCG      CBV    OAH       single      1.426    0.020
 CCG      CBV    CBW       single      1.524    0.020
 CCG      OCF    CBV       single      1.426    0.020
 CCG      HBV    CBV       single      1.099    0.020
 CCG      CBW    CBX       single      1.524    0.020
 CCG      HBW1   CBW       single      1.092    0.020
 CCG      HBW2   CBW       single      1.092    0.020
 CCG      CBX    CBY       single      1.524    0.020
 CCG      HBX    CBX       single      1.099    0.020
 CCG      HCC1   CCC       single      1.059    0.020
 CCG      HCC2   CCC       single      1.059    0.020
 CCG      HCC3   CCC       single      1.059    0.020
 CCG      CBZ    OCF       single      1.426    0.020
 CCG      CBY    CBZ       single      1.524    0.020
 CCG      HBZ1   CBZ       single      1.092    0.020
 CCG      HBZ2   CBZ       single      1.092    0.020
 CCG      NCE    CBY       single      1.450    0.020
 CCG      HBY    CBY       single      1.099    0.020
 CCG      CCA    NCE       single      1.450    0.020
 CCG      HNCE   NCE       single      1.010    0.020
 CCG      CCB    CCA       single      1.513    0.020
 CCG      HCA1   CCA       single      1.092    0.020
 CCG      HCA2   CCA       single      1.092    0.020
 CCG      HCB1   CCB       single      1.059    0.020
 CCG      HCB2   CCB       single      1.059    0.020
 CCG      HCB3   CCB       single      1.059    0.020
 CCG      OAK    CAE       single      1.426    0.020
 CCG      CAF    CAE       single      1.524    0.020
 CCG      CAE    CAD       single      1.524    0.020
 CCG      HAE    CAE       single      1.099    0.020
 CCG      HAF1   CAF       single      1.059    0.020
 CCG      HAF2   CAF       single      1.059    0.020
 CCG      HAF3   CAF       single      1.059    0.020
 CCG      CAD    NAJ       single      1.450    0.020
 CCG      HAD    CAD       single      1.099    0.020
 CCG      NAJ    OAR       single      1.335    0.020
 CCG      HNAJ   NAJ       single      1.010    0.020
 CCG      OAR    CAL       single      1.426    0.020
 CCG      CAM    CAL       single      1.524    0.020
 CCG      CAL    OAT       single      1.426    0.020
 CCG      HAL    CAL       single      1.099    0.020
 CCG      HAM1   CAM       single      1.092    0.020
 CCG      HAM2   CAM       single      1.092    0.020
 CCG      HOAS   OAS       single      0.967    0.020
 CCG      OAT    CAP       single      1.426    0.020
 CCG      CAQ    CAP       single      1.524    0.020
 CCG      CAP    CAO       single      1.524    0.020
 CCG      HAP    CAP       single      1.099    0.020
 CCG      HAQ1   CAQ       single      1.059    0.020
 CCG      HAQ2   CAQ       single      1.059    0.020
 CCG      HAQ3   CAQ       single      1.059    0.020
 CCG      CAO    SAU       single      1.765    0.020
 CCG      HAO    CAO       single      1.099    0.020
 CCG      SAU    CBB       single      1.665    0.020
 CCG      OBH    CBB       double      1.220    0.020
 CCG      CBB    CAZ       single      1.500    0.020
 CCG      CAZ    CBA       double      1.487    0.020
 CCG      CAZ    CAY       single      1.487    0.020
 CCG      CBA    CAV       single      1.487    0.020
 CCG      CAV    IBI       single      2.090    0.020
 CCG      CAW    CAV       double      1.487    0.020
 CCG      OBG    CAY       single      1.370    0.020
 CCG      CAY    CAX       double      1.487    0.020
 CCG      CBE    OBG       single      1.426    0.020
 CCG      HBE1   CBE       single      1.059    0.020
 CCG      HBE2   CBE       single      1.059    0.020
 CCG      HBE3   CBE       single      1.059    0.020
 CCG      OBF    CAX       single      1.370    0.020
 CCG      CAX    CAW       single      1.487    0.020
 CCG      CBD    OBF       single      1.426    0.020
 CCG      HBD1   CBD       single      1.059    0.020
 CCG      HBD2   CBD       single      1.059    0.020
 CCG      HBD3   CBD       single      1.059    0.020
 CCG      OBQ    CAW       single      1.370    0.020
 CCG      CBJ    OBQ       single      1.426    0.020
 CCG      CBJ    OBU       single      1.426    0.020
 CCG      CBK    CBJ       single      1.524    0.020
 CCG      HBJ    CBJ       single      1.099    0.020
 CCG      OBU    CBN       single      1.426    0.020
 CCG      CBO    CBN       single      1.524    0.020
 CCG      CBN    CBM       single      1.524    0.020
 CCG      HBN    CBN       single      1.099    0.020
 CCG      HBO1   CBO       single      1.059    0.020
 CCG      HBO2   CBO       single      1.059    0.020
 CCG      HBO3   CBO       single      1.059    0.020
 CCG      OBT    CBM       single      1.432    0.020
 CCG      CBM    CBL       single      1.524    0.020
 CCG      HBM    CBM       single      1.099    0.020
 CCG      HOBT   OBT       single      0.967    0.020
 CCG      OBS    CBL       single      1.426    0.020
 CCG      CBL    CBK       single      1.524    0.020
 CCG      HBL    CBL       single      1.099    0.020
 CCG      CBP    OBS       single      1.426    0.020
 CCG      HBP1   CBP       single      1.059    0.020
 CCG      HBP2   CBP       single      1.059    0.020
 CCG      HBP3   CBP       single      1.059    0.020
 CCG      OBR    CBK       single      1.432    0.020
 CCG      HBK    CBK       single      1.099    0.020
 CCG      HOBR   OBR       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
 CCG      IBI    CAV    CBA     120.000    3.000
 CCG      IBI    CAV    CAW     120.000    3.000
 CCG      CBA    CAV    CAW     120.000    3.000
 CCG      CAV    CBA    CBC     120.000    3.000
 CCG      CAV    CBA    CAZ     120.000    3.000
 CCG      CBC    CBA    CAZ     120.000    3.000
 CCG      CBA    CBC    HBC3    109.470    3.000
 CCG      CBA    CBC    HBC2    109.470    3.000
 CCG      CBA    CBC    HBC1    109.470    3.000
 CCG      HBC3   CBC    HBC2    109.470    3.000
 CCG      HBC3   CBC    HBC1    109.470    3.000
 CCG      HBC2   CBC    HBC1    109.470    3.000
 CCG      CAV    CAW    OBQ     120.000    3.000
 CCG      CAV    CAW    CAX     120.000    3.000
 CCG      OBQ    CAW    CAX     120.000    3.000
 CCG      CAW    OBQ    CBJ     120.000    3.000
 CCG      OBQ    CBJ    HBJ     109.470    3.000
 CCG      OBQ    CBJ    CBK     109.470    3.000
 CCG      OBQ    CBJ    OBU     109.470    3.000
 CCG      HBJ    CBJ    CBK     108.340    3.000
 CCG      HBJ    CBJ    OBU     109.470    3.000
 CCG      CBK    CBJ    OBU     109.470    3.000
 CCG      CBJ    CBK    HBK     108.340    3.000
 CCG      CBJ    CBK    OBR     109.470    3.000
 CCG      CBJ    CBK    CBL     111.000    3.000
 CCG      HBK    CBK    OBR     109.470    3.000
 CCG      HBK    CBK    CBL     108.340    3.000
 CCG      OBR    CBK    CBL     109.470    3.000
 CCG      CBK    OBR    HOBR    109.470    3.000
 CCG      CBK    CBL    HBL     108.340    3.000
 CCG      CBK    CBL    OBS     109.470    3.000
 CCG      CBK    CBL    CBM     111.000    3.000
 CCG      HBL    CBL    OBS     109.470    3.000
 CCG      HBL    CBL    CBM     108.340    3.000
 CCG      OBS    CBL    CBM     109.470    3.000
 CCG      CBL    OBS    CBP     111.800    3.000
 CCG      OBS    CBP    HBP3    109.470    3.000
 CCG      OBS    CBP    HBP2    109.470    3.000
 CCG      OBS    CBP    HBP1    109.470    3.000
 CCG      HBP3   CBP    HBP2    109.470    3.000
 CCG      HBP3   CBP    HBP1    109.470    3.000
 CCG      HBP2   CBP    HBP1    109.470    3.000
 CCG      CBL    CBM    HBM     108.340    3.000
 CCG      CBL    CBM    OBT     109.470    3.000
 CCG      CBL    CBM    CBN     111.000    3.000
 CCG      HBM    CBM    OBT     109.470    3.000
 CCG      HBM    CBM    CBN     108.340    3.000
 CCG      OBT    CBM    CBN     109.470    3.000
 CCG      CBM    OBT    HOBT    109.470    3.000
 CCG      CBM    CBN    HBN     108.340    3.000
 CCG      CBM    CBN    CBO     111.000    3.000
 CCG      CBM    CBN    OBU     109.470    3.000
 CCG      HBN    CBN    CBO     108.340    3.000
 CCG      HBN    CBN    OBU     109.470    3.000
 CCG      CBO    CBN    OBU     109.470    3.000
 CCG      CBN    CBO    HBO3    109.470    3.000
 CCG      CBN    CBO    HBO2    109.470    3.000
 CCG      CBN    CBO    HBO1    109.470    3.000
 CCG      HBO3   CBO    HBO2    109.470    3.000
 CCG      HBO3   CBO    HBO1    109.470    3.000
 CCG      HBO2   CBO    HBO1    109.470    3.000
 CCG      CBN    OBU    CBJ     111.800    3.000
 CCG      CAW    CAX    OBF     120.000    3.000
 CCG      CAW    CAX    CAY     120.000    3.000
 CCG      OBF    CAX    CAY     120.000    3.000
 CCG      CAX    OBF    CBD     120.000    3.000
 CCG      OBF    CBD    HBD3    109.470    3.000
 CCG      OBF    CBD    HBD2    109.470    3.000
 CCG      OBF    CBD    HBD1    109.470    3.000
 CCG      HBD3   CBD    HBD2    109.470    3.000
 CCG      HBD3   CBD    HBD1    109.470    3.000
 CCG      HBD2   CBD    HBD1    109.470    3.000
 CCG      CAX    CAY    OBG     120.000    3.000
 CCG      CAX    CAY    CAZ     120.000    3.000
 CCG      OBG    CAY    CAZ     120.000    3.000
 CCG      CAY    OBG    CBE     120.000    3.000
 CCG      OBG    CBE    HBE3    109.470    3.000
 CCG      OBG    CBE    HBE2    109.470    3.000
 CCG      OBG    CBE    HBE1    109.470    3.000
 CCG      HBE3   CBE    HBE2    109.470    3.000
 CCG      HBE3   CBE    HBE1    109.470    3.000
 CCG      HBE2   CBE    HBE1    109.470    3.000
 CCG      CAY    CAZ    CBB     120.000    3.000
 CCG      CAY    CAZ    CBA     120.000    3.000
 CCG      CBB    CAZ    CBA     120.000    3.000
 CCG      CAZ    CBB    OBH     120.500    3.000
 CCG      CAZ    CBB    SAU     120.000    3.000
 CCG      OBH    CBB    SAU     120.000    3.000
 CCG      CBB    SAU    CAO      99.984    3.000
 CCG      SAU    CAO    HAO     109.500    3.000
 CCG      SAU    CAO    CAN     109.500    3.000
 CCG      SAU    CAO    CAP     109.500    3.000
 CCG      HAO    CAO    CAN     108.340    3.000
 CCG      HAO    CAO    CAP     108.340    3.000
 CCG      CAN    CAO    CAP     111.000    3.000
 CCG      CAO    CAN    HAN     108.340    3.000
 CCG      CAO    CAN    OAS     109.470    3.000
 CCG      CAO    CAN    CAM     111.000    3.000
 CCG      HAN    CAN    OAS     109.470    3.000
 CCG      HAN    CAN    CAM     108.340    3.000
 CCG      OAS    CAN    CAM     109.470    3.000
 CCG      CAN    OAS    HOAS    109.470    3.000
 CCG      CAO    CAP    HAP     108.340    3.000
 CCG      CAO    CAP    CAQ     111.000    3.000
 CCG      CAO    CAP    OAT     109.470    3.000
 CCG      HAP    CAP    CAQ     108.340    3.000
 CCG      HAP    CAP    OAT     109.470    3.000
 CCG      CAQ    CAP    OAT     109.470    3.000
 CCG      CAP    CAQ    HAQ3    109.470    3.000
 CCG      CAP    CAQ    HAQ2    109.470    3.000
 CCG      CAP    CAQ    HAQ1    109.470    3.000
 CCG      HAQ3   CAQ    HAQ2    109.470    3.000
 CCG      HAQ3   CAQ    HAQ1    109.470    3.000
 CCG      HAQ2   CAQ    HAQ1    109.470    3.000
 CCG      CAP    OAT    CAL     111.800    3.000
 CCG      OAT    CAL    HAL     109.470    3.000
 CCG      OAT    CAL    CAM     109.470    3.000
 CCG      OAT    CAL    OAR     109.470    3.000
 CCG      HAL    CAL    CAM     108.340    3.000
 CCG      HAL    CAL    OAR     109.470    3.000
 CCG      CAM    CAL    OAR     109.470    3.000
 CCG      CAL    CAM    HAM2    109.470    3.000
 CCG      CAL    CAM    HAM1    109.470    3.000
 CCG      CAL    CAM    CAN     111.000    3.000
 CCG      HAM2   CAM    HAM1    107.900    3.000
 CCG      HAM2   CAM    CAN     109.470    3.000
 CCG      HAM1   CAM    CAN     109.470    3.000
 CCG      CAL    OAR    NAJ     120.000    3.000
 CCG      OAR    NAJ    HNAJ    120.000    3.000
 CCG      OAR    NAJ    CAD     120.000    3.000
 CCG      HNAJ   NAJ    CAD     118.500    3.000
 CCG      NAJ    CAD    HAD     108.550    3.000
 CCG      NAJ    CAD    CAC     110.000    3.000
 CCG      NAJ    CAD    CAE     110.000    3.000
 CCG      HAD    CAD    CAC     108.340    3.000
 CCG      HAD    CAD    CAE     108.340    3.000
 CCG      CAC    CAD    CAE     111.000    3.000
 CCG      CAD    CAC    HAC     108.340    3.000
 CCG      CAD    CAC    OAI     109.470    3.000
 CCG      CAD    CAC    CAB     111.000    3.000
 CCG      HAC    CAC    OAI     109.470    3.000
 CCG      HAC    CAC    CAB     108.340    3.000
 CCG      OAI    CAC    CAB     109.470    3.000
 CCG      CAC    OAI    HOAI    109.470    3.000
 CCG      CAC    CAB    HAB     108.340    3.000
 CCG      CAC    CAB    OAH     109.470    3.000
 CCG      CAC    CAB    CAA     111.000    3.000
 CCG      HAB    CAB    OAH     109.470    3.000
 CCG      HAB    CAB    CAA     108.340    3.000
 CCG      OAH    CAB    CAA     109.470    3.000
 CCG      CAB    OAH    CBV     111.800    3.000
 CCG      OAH    CBV    HBV     109.470    3.000
 CCG      OAH    CBV    OCF     109.470    3.000
 CCG      OAH    CBV    CBW     109.470    3.000
 CCG      HBV    CBV    OCF     109.470    3.000
 CCG      HBV    CBV    CBW     108.340    3.000
 CCG      OCF    CBV    CBW     109.470    3.000
 CCG      CBV    OCF    CBZ     111.800    3.000
 CCG      OCF    CBZ    HBZ1    109.470    3.000
 CCG      OCF    CBZ    HBZ2    109.470    3.000
 CCG      OCF    CBZ    CBY     109.470    3.000
 CCG      HBZ1   CBZ    HBZ2    107.900    3.000
 CCG      HBZ1   CBZ    CBY     109.470    3.000
 CCG      HBZ2   CBZ    CBY     109.470    3.000
 CCG      CBZ    CBY    HBY     108.340    3.000
 CCG      CBZ    CBY    NCE     110.000    3.000
 CCG      CBZ    CBY    CBX     111.000    3.000
 CCG      HBY    CBY    NCE     108.550    3.000
 CCG      HBY    CBY    CBX     108.340    3.000
 CCG      NCE    CBY    CBX     110.000    3.000
 CCG      CBY    NCE    HNCE    118.500    3.000
 CCG      CBY    NCE    CCA     120.000    3.000
 CCG      HNCE   NCE    CCA     118.500    3.000
 CCG      NCE    CCA    HCA1    109.470    3.000
 CCG      NCE    CCA    HCA2    109.470    3.000
 CCG      NCE    CCA    CCB     112.000    3.000
 CCG      HCA1   CCA    HCA2    107.900    3.000
 CCG      HCA1   CCA    CCB     109.470    3.000
 CCG      HCA2   CCA    CCB     109.470    3.000
 CCG      CCA    CCB    HCB3    109.470    3.000
 CCG      CCA    CCB    HCB2    109.470    3.000
 CCG      CCA    CCB    HCB1    109.470    3.000
 CCG      HCB3   CCB    HCB2    109.470    3.000
 CCG      HCB3   CCB    HCB1    109.470    3.000
 CCG      HCB2   CCB    HCB1    109.470    3.000
 CCG      CBY    CBX    HBX     108.340    3.000
 CCG      CBY    CBX    CBW     111.000    3.000
 CCG      CBY    CBX    OCD     109.470    3.000
 CCG      HBX    CBX    CBW     108.340    3.000
 CCG      HBX    CBX    OCD     109.470    3.000
 CCG      CBW    CBX    OCD     109.470    3.000
 CCG      CBX    CBW    HBW2    109.470    3.000
 CCG      CBX    CBW    HBW1    109.470    3.000
 CCG      CBX    CBW    CBV     111.000    3.000
 CCG      HBW2   CBW    HBW1    107.900    3.000
 CCG      HBW2   CBW    CBV     109.470    3.000
 CCG      HBW1   CBW    CBV     109.470    3.000
 CCG      CBX    OCD    CCC     111.800    3.000
 CCG      OCD    CCC    HCC3    109.470    3.000
 CCG      OCD    CCC    HCC2    109.470    3.000
 CCG      OCD    CCC    HCC1    109.470    3.000
 CCG      HCC3   CCC    HCC2    109.470    3.000
 CCG      HCC3   CCC    HCC1    109.470    3.000
 CCG      HCC2   CCC    HCC1    109.470    3.000
 CCG      CAD    CAE    HAE     108.340    3.000
 CCG      CAD    CAE    CAF     111.000    3.000
 CCG      CAD    CAE    OAK     109.470    3.000
 CCG      HAE    CAE    CAF     108.340    3.000
 CCG      HAE    CAE    OAK     109.470    3.000
 CCG      CAF    CAE    OAK     109.470    3.000
 CCG      CAE    CAF    HAF3    109.470    3.000
 CCG      CAE    CAF    HAF2    109.470    3.000
 CCG      CAE    CAF    HAF1    109.470    3.000
 CCG      HAF3   CAF    HAF2    109.470    3.000
 CCG      HAF3   CAF    HAF1    109.470    3.000
 CCG      HAF2   CAF    HAF1    109.470    3.000
 CCG      CAE    OAK    CAA     111.800    3.000
 CCG      OAK    CAA    HAA     109.470    3.000
 CCG      OAK    CAA    OAG     109.470    3.000
 CCG      OAK    CAA    CAB     109.470    3.000
 CCG      HAA    CAA    OAG     109.470    3.000
 CCG      HAA    CAA    CAB     108.340    3.000
 CCG      OAG    CAA    CAB     109.470    3.000
 CCG      CAA    OAG    CCG     111.800    3.000
 CCG      OAG    CCG    HCG     109.470    3.000
 CCG      OAG    CCG    CCR     109.470    3.000
 CCG      OAG    CCG    CCH     109.500    3.000
 CCG      HCG    CCG    CCR     108.810    3.000
 CCG      HCG    CCG    CCH     109.500    3.000
 CCG      CCR    CCG    CCH     109.500    3.000
 CCG      CCG    CCR    CCS     120.000    3.000
 CCG      CCG    CCR    CCQ     120.000    3.000
 CCG      CCS    CCR    CCQ     120.000    3.000
 CCG      CCG    CCH    CCI     180.000    3.000
 CCG      CCH    CCI    CCJ     180.000    3.000
 CCG      CCI    CCJ    HCJ     120.000    3.000
 CCG      CCI    CCJ    CCK     120.000    3.000
 CCG      HCJ    CCJ    CCK     120.000    3.000
 CCG      CCJ    CCK    HCK     120.000    3.000
 CCG      CCJ    CCK    CCL     120.000    3.000
 CCG      HCK    CCK    CCL     120.000    3.000
 CCG      CCK    CCL    CCM     180.000    3.000
 CCG      CCL    CCM    CCN     180.000    3.000
 CCG      CCM    CCN    CCO     109.500    3.000
 CCG      CCM    CCN    OCY     109.500    3.000
 CCG      CCM    CCN    CCS     109.500    3.000
 CCG      CCO    CCN    OCY     109.470    3.000
 CCG      CCO    CCN    CCS     109.470    3.000
 CCG      OCY    CCN    CCS     109.470    3.000
 CCG      CCN    CCO    HCO1    109.470    3.000
 CCG      CCN    CCO    HCO2    109.470    3.000
 CCG      CCN    CCO    CCP     109.470    3.000
 CCG      HCO1   CCO    HCO2    107.900    3.000
 CCG      HCO1   CCO    CCP     109.470    3.000
 CCG      HCO2   CCO    CCP     109.470    3.000
 CCG      CCO    CCP    OCZ     120.500    3.000
 CCG      CCO    CCP    CCQ     120.000    3.000
 CCG      OCZ    CCP    CCQ     120.500    3.000
 CCG      CCP    CCQ    NDC     120.000    3.000
 CCG      CCP    CCQ    CCR     120.000    3.000
 CCG      NDC    CCQ    CCR     120.000    3.000
 CCG      CCQ    NDC    HNDC    120.000    3.000
 CCG      CCQ    NDC    CCW     120.000    3.000
 CCG      HNDC   NDC    CCW     120.000    3.000
 CCG      NDC    CCW    ODB     118.000    3.000
 CCG      NDC    CCW    ODA     123.000    3.000
 CCG      ODB    CCW    ODA     119.000    3.000
 CCG      CCW    ODB    CCX     120.000    3.000
 CCG      ODB    CCX    HCX3    109.470    3.000
 CCG      ODB    CCX    HCX2    109.470    3.000
 CCG      ODB    CCX    HCX1    109.470    3.000
 CCG      HCX3   CCX    HCX2    109.470    3.000
 CCG      HCX3   CCX    HCX1    109.470    3.000
 CCG      HCX2   CCX    HCX1    109.470    3.000
 CCG      CCN    OCY    HOCY    109.470    3.000
 CCG      CCN    CCS    CCT     120.000    3.000
 CCG      CCN    CCS    CCR     120.000    3.000
 CCG      CCT    CCS    CCR     120.000    3.000
 CCG      CCS    CCT    HCT     120.000    3.000
 CCG      CCS    CCT    CCU     120.500    3.000
 CCG      HCT    CCT    CCU     120.000    3.000
 CCG      CCT    CCU    HCU1    109.470    3.000
 CCG      CCT    CCU    HCU2    109.470    3.000
 CCG      CCT    CCU    SDD     109.500    3.000
 CCG      HCU1   CCU    HCU2    107.900    3.000
 CCG      HCU1   CCU    SDD     109.500    3.000
 CCG      HCU2   CCU    SDD     109.500    3.000
 CCG      CCU    SDD    SDE      99.978    3.000
 CCG      SDD    SDE    SDF      99.999    3.000
 CCG      SDE    SDF    CCV      99.989    3.000
 CCG      SDF    CCV    HCV3    109.500    3.000
 CCG      SDF    CCV    HCV2    109.500    3.000
 CCG      SDF    CCV    HCV1    109.500    3.000
 CCG      HCV3   CCV    HCV2    109.470    3.000
 CCG      HCV3   CCV    HCV1    109.470    3.000
 CCG      HCV2   CCV    HCV1    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
 CCG      CONST_1  IBI    CAV    CBA    CBC        0.000    0.000   0
 CCG      var_1    CAV    CBA    CBC    HBC1     -89.955   20.000   1
 CCG      CONST_2  IBI    CAV    CAW    CAX      180.000    0.000   0
 CCG      var_2    CAV    CAW    OBQ    CBJ       84.894   20.000   1
 CCG      var_3    CAW    OBQ    CBJ    CBK     -170.657   20.000   1
 CCG      var_4    OBQ    CBJ    OBU    CBN      180.000   20.000   1
 CCG      var_5    OBQ    CBJ    CBK    CBL      180.000   20.000   3
 CCG      var_6    CBJ    CBK    OBR    HOBR      60.536   20.000   1
 CCG      var_7    CBJ    CBK    CBL    CBM       60.000   20.000   3
 CCG      var_8    CBK    CBL    OBS    CBP       90.840   20.000   1
 CCG      var_9    CBL    OBS    CBP    HBP1     -59.955   20.000   1
 CCG      var_10   CBK    CBL    CBM    CBN      -60.000   20.000   3
 CCG      var_11   CBL    CBM    OBT    HOBT    -179.524   20.000   1
 CCG      var_12   CBL    CBM    CBN    OBU       60.000   20.000   3
 CCG      var_13   CBM    CBN    CBO    HBO1     -65.133   20.000   3
 CCG      var_14   CBM    CBN    OBU    CBJ      -60.000   20.000   1
 CCG      CONST_3  CAV    CAW    CAX    CAY        0.000    0.000   0
 CCG      var_15   CAW    CAX    OBF    CBD       97.017   20.000   1
 CCG      var_16   CAX    OBF    CBD    HBD1     -52.150   20.000   1
 CCG      CONST_4  CAW    CAX    CAY    CAZ        0.000    0.000   0
 CCG      var_17   CAX    CAY    OBG    CBE       95.501   20.000   1
 CCG      var_18   CAY    OBG    CBE    HBE1     175.042   20.000   1
 CCG      CONST_5  CAX    CAY    CAZ    CBB      180.000    0.000   0
 CCG      CONST_6  CAY    CAZ    CBA    CAV        0.000    0.000   0
 CCG      var_19   CAY    CAZ    CBB    SAU       84.251   20.000   1
 CCG      var_20   CAZ    CBB    SAU    CAO     -177.140   20.000   1
 CCG      var_21   CBB    SAU    CAO    CAP       72.009   20.000   1
 CCG      var_22   SAU    CAO    CAN    OAS       60.000   20.000   3
 CCG      var_23   CAO    CAN    CAM    CAL      -60.000   20.000   3
 CCG      var_24   CAO    CAN    OAS    HOAS    -179.202   20.000   1
 CCG      var_25   SAU    CAO    CAP    OAT       60.000   20.000   3
 CCG      var_26   CAO    CAP    CAQ    HAQ1      65.009   20.000   3
 CCG      var_27   CAO    CAP    OAT    CAL       60.000   20.000   1
 CCG      var_28   CAP    OAT    CAL    OAR      180.000   20.000   1
 CCG      var_29   OAT    CAL    CAM    CAN       60.000   20.000   3
 CCG      var_30   OAT    CAL    OAR    NAJ      -99.918   20.000   1
 CCG      var_31   CAL    OAR    NAJ    CAD      169.227   20.000   1
 CCG      var_32   OAR    NAJ    CAD    CAE      -51.850   20.000   3
 CCG      var_33   NAJ    CAD    CAC    CAB      -60.000   20.000   3
 CCG      var_34   CAD    CAC    OAI    HOAI    -179.176   20.000   1
 CCG      var_35   CAD    CAC    CAB    OAH       60.000   20.000   3
 CCG      var_36   CAC    CAB    OAH    CBV      135.915   20.000   1
 CCG      var_37   CAB    OAH    CBV    OCF       83.761   20.000   1
 CCG      var_38   OAH    CBV    CBW    CBX      180.000   20.000   3
 CCG      var_39   OAH    CBV    OCF    CBZ      180.000   20.000   1
 CCG      var_40   CBV    OCF    CBZ    CBY      -60.000   20.000   1
 CCG      var_41   OCF    CBZ    CBY    CBX       60.000   20.000   3
 CCG      var_42   CBZ    CBY    NCE    CCA       90.021   20.000   3
 CCG      var_43   CBY    NCE    CCA    CCB      175.034   20.000   3
 CCG      var_44   NCE    CCA    CCB    HCB1      59.975   20.000   3
 CCG      var_45   CBZ    CBY    CBX    OCD       60.000   20.000   3
 CCG      var_46   CBY    CBX    CBW    CBV       60.000   20.000   3
 CCG      var_47   CBY    CBX    OCD    CCC      145.849   20.000   1
 CCG      var_48   CBX    OCD    CCC    HCC1     -55.053   20.000   1
 CCG      var_49   NAJ    CAD    CAE    OAK       60.000   20.000   3
 CCG      var_50   CAD    CAE    CAF    HAF1      59.931   20.000   3
 CCG      var_51   CAD    CAE    OAK    CAA       60.000   20.000   1
 CCG      var_52   CAE    OAK    CAA    OAG      180.000   20.000   1
 CCG      var_53   OAK    CAA    CAB    CAC       60.000   20.000   3
 CCG      var_54   OAK    CAA    OAG    CCG      -27.276   20.000   1
 CCG      var_55   CAA    OAG    CCG    CCH      161.956   20.000   1
 CCG      var_56   OAG    CCG    CCR    CCS      -48.568   20.000   3
 CCG      var_57   CCG    CCR    CCQ    CCP      180.000   20.000   1
 CCG      var_58   OAG    CCG    CCH    CCI      118.381   20.000   1
 CCG      var_59   CCG    CCH    CCI    CCJ       39.707   20.000   1
 CCG      var_60   CCH    CCI    CCJ    CCK      -42.565   20.000   1
 CCG      CONST_7  CCI    CCJ    CCK    CCL        0.011    0.000   0
 CCG      var_61   CCJ    CCK    CCL    CCM      -60.240   20.000   1
 CCG      var_62   CCK    CCL    CCM    CCN       49.580   20.000   1
 CCG      var_63   CCL    CCM    CCN    CCS        2.258   20.000   1
 CCG      var_64   CCM    CCN    CCO    CCP      -60.000   20.000   1
 CCG      var_65   CCN    CCO    CCP    CCQ      -30.000   20.000   3
 CCG      var_66   CCO    CCP    CCQ    NDC      180.000   20.000   1
 CCG      CONST_8  CCP    CCQ    NDC    CCW        0.000    0.000   0
 CCG      CONST_9  CCQ    NDC    CCW    ODA        0.000    0.000   0
 CCG      var_67   NDC    CCW    ODB    CCX      179.972   20.000   1
 CCG      var_68   CCW    ODB    CCX    HCX1    -179.999   20.000   1
 CCG      var_69   CCM    CCN    OCY    HOCY      60.001   20.000   1
 CCG      var_70   CCM    CCN    CCS    CCT     -120.000   20.000   1
 CCG      var_71   CCN    CCS    CCR    CCG     -150.000   20.000   1
 CCG      CONST_10 CCN    CCS    CCT    CCU      150.725    0.000   0
 CCG      var_72   CCS    CCT    CCU    SDD      106.041   20.000   1
 CCG      var_73   CCT    CCU    SDD    SDE       78.857   20.000   1
 CCG      var_74   CCU    SDD    SDE    SDF       95.454   20.000   1
 CCG      var_75   SDD    SDE    SDF    CCV       90.065   20.000   1
 CCG      var_76   SDE    SDF    CCV    HCV1    -174.999   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
 CCG      chir_01  CAN    CAM    OAS    CAO       negativ
 CCG      chir_02  CCN    CCS    CCO    OCY       positiv
 CCG      chir_03  CCG    CCR    CCH    OAG       positiv
 CCG      chir_04  CAA    OAG    CAB    OAK       negativ
 CCG      chir_05  CAB    CAA    CAC    OAH       positiv
 CCG      chir_06  CAC    CAB    OAI    CAD       negativ
 CCG      chir_07  CBV    OAH    CBW    OCF       positiv
 CCG      chir_08  CBX    OCD    CBW    CBY       positiv
 CCG      chir_09  CBY    CBX    CBZ    NCE       positiv
 CCG      chir_10  CAE    OAK    CAF    CAD       positiv
 CCG      chir_11  CAD    CAC    CAE    NAJ       positiv
 CCG      chir_12  CAL    OAR    CAM    OAT       negativ
 CCG      chir_13  CAP    OAT    CAQ    CAO       positiv
 CCG      chir_14  CAO    CAN    CAP    SAU       positiv
 CCG      chir_15  CBJ    OBQ    OBU    CBK       negativ
 CCG      chir_16  CBN    OBU    CBO    CBM       negativ
 CCG      chir_17  CBM    CBN    OBT    CBL       negativ
 CCG      chir_18  CBL    CBM    OBS    CBK       negativ
 CCG      chir_19  CBK    CBJ    CBL    OBR       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
 CCG      plan-1    CCT       0.020
 CCG      plan-1    CCU       0.020
 CCG      plan-1    CCS       0.020
 CCG      plan-1    HCT       0.020
 CCG      plan-1    CCR       0.020
 CCG      plan-1    CCN       0.020
 CCG      plan-2    CCR       0.020
 CCG      plan-2    CCS       0.020
 CCG      plan-2    CCQ       0.020
 CCG      plan-2    CCG       0.020
 CCG      plan-3    CCQ       0.020
 CCG      plan-3    CCR       0.020
 CCG      plan-3    NDC       0.020
 CCG      plan-3    CCP       0.020
 CCG      plan-3    HNDC      0.020
 CCG      plan-4    NDC       0.020
 CCG      plan-4    CCQ       0.020
 CCG      plan-4    CCW       0.020
 CCG      plan-4    HNDC      0.020
 CCG      plan-5    CCW       0.020
 CCG      plan-5    NDC       0.020
 CCG      plan-5    ODA       0.020
 CCG      plan-5    ODB       0.020
 CCG      plan-5    HNDC      0.020
 CCG      plan-6    CCP       0.020
 CCG      plan-6    CCQ       0.020
 CCG      plan-6    OCZ       0.020
 CCG      plan-6    CCO       0.020
 CCG      plan-7    CCK       0.020
 CCG      plan-7    CCL       0.020
 CCG      plan-7    CCJ       0.020
 CCG      plan-7    HCK       0.020
 CCG      plan-7    CCI       0.020
 CCG      plan-7    HCJ       0.020
 CCG      plan-8    NCE       0.020
 CCG      plan-8    CBY       0.020
 CCG      plan-8    CCA       0.020
 CCG      plan-8    HNCE      0.020
 CCG      plan-9    NAJ       0.020
 CCG      plan-9    CAD       0.020
 CCG      plan-9    OAR       0.020
 CCG      plan-9    HNAJ      0.020
 CCG      plan-10   CBB       0.020
 CCG      plan-10   SAU       0.020
 CCG      plan-10   OBH       0.020
 CCG      plan-10   CAZ       0.020
 CCG      plan-11   CAZ       0.020
 CCG      plan-11   CBB       0.020
 CCG      plan-11   CBA       0.020
 CCG      plan-11   CAY       0.020
 CCG      plan-11   CAV       0.020
 CCG      plan-11   CAX       0.020
 CCG      plan-11   CAW       0.020
 CCG      plan-11   CBC       0.020
 CCG      plan-11   IBI       0.020
 CCG      plan-11   OBG       0.020
 CCG      plan-11   OBF       0.020
 CCG      plan-11   OBQ       0.020
# ------------------------------------------------------
