File: X12.cif

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_lib_name         ?
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# ------------------------------------------------
#
# ---   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
X12      X12 '.                                   ' non-polymer       304 152 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_X12
#
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
 X12           OCZ    O    O         0.000      0.000    0.000    0.000
 X12           CC5    C    C         0.000     -0.568    0.359   -1.009
 X12           CCQ    C    CH1       0.000      0.144    1.244   -2.000
 X12           HCQ    H    H         0.000     -0.103    0.922   -3.022
 X12           CCR    C    CH2       0.000     -0.301    2.695   -1.801
 X12           HCR    H    H         0.000      0.022    3.042   -0.817
 X12           HCRA   H    H         0.000     -1.390    2.754   -1.866
 X12           CCS    C    CH2       0.000      0.324    3.574   -2.885
 X12           HCS    H    H         0.000      0.000    3.226   -3.868
 X12           HCSA   H    H         0.000      1.413    3.514   -2.820
 X12           CCT    C    CH2       0.000     -0.120    5.024   -2.685
 X12           HCT    H    H         0.000      0.204    5.371   -1.702
 X12           HCTA   H    H         0.000     -1.208    5.083   -2.750
 X12           NCU    N    NH1       0.000      0.479    5.867   -3.724
 X12           HNCU   H    H         0.000      1.082    5.455   -4.422
 X12           CC4    C    C         0.000      0.222    7.217   -3.748
 X12           NCW    N    N         0.000     -0.556    7.748   -2.847
 X12           HNCW   H    H         0.000     -0.956    7.206   -2.159
 X12           NCX    N    NH2       0.000      0.784    8.006   -4.722
 X12           HNCC   H    H         0.000      0.601    9.007   -4.751
 X12           HNCX   H    H         0.000      1.394    7.604   -5.431
 X12           NCP    N    NH2       0.000      1.594    1.144   -1.793
 X12           HNCB   H    H         0.000      2.195    0.816   -2.540
 X12           HNCP   H    H         0.000      2.002    1.401   -0.903
 X12           NCI    N    NH1       0.000     -1.836   -0.032   -1.245
 X12           HNCI   H    H         0.000     -2.309    0.267   -2.086
 X12           CCJ    C    CH1       0.000     -2.528   -0.892   -0.281
 X12           HCJ    H    H         0.000     -2.211   -0.628    0.738
 X12           CCK    C    CH1       0.000     -2.180   -2.355   -0.562
 X12           HCK    H    H         0.000     -2.496   -2.617   -1.581
 X12           OCL    O    OH1       0.000     -2.854   -3.194    0.378
 X12           HOCL   H    H         0.000     -2.576   -2.962    1.274
 X12           CCM    C    CH3       0.000     -0.668   -2.554   -0.430
 X12           HCMB   H    H         0.000     -0.426   -3.567   -0.623
 X12           HCMA   H    H         0.000     -0.166   -1.933   -1.126
 X12           HCM    H    H         0.000     -0.362   -2.301    0.553
 X12           CCN    C    C         0.000     -4.016   -0.696   -0.412
 X12           OCO    O    O         0.000     -4.456    0.085   -1.229
 X12           NBW    N    NH1       0.000     -4.859   -1.389    0.380
 X12           HNBW   H    H         0.000     -4.493   -2.040    1.059
 X12           CB5    C    CH1       0.000     -6.306   -1.198    0.254
 X12           HB5    H    H         0.000     -6.562   -1.018   -0.800
 X12           CBY    C    CH2       0.000     -6.738    0.004    1.095
 X12           HBY    H    H         0.000     -6.406   -0.136    2.126
 X12           HBYA   H    H         0.000     -7.826    0.091    1.073
 X12           CBZ    C    CR6       0.000     -6.120    1.258    0.533
 X12           CC1    C    CR16      0.000     -4.885    1.683    0.987
 X12           HC1    H    H         0.000     -4.365    1.116    1.749
 X12           CCE    C    CR16      0.000     -4.315    2.830    0.469
 X12           HCE    H    H         0.000     -3.344    3.158    0.819
 X12           CC3    C    CR6       0.000     -4.986    3.561   -0.499
 X12           OCD    O    OH1       0.000     -4.429    4.691   -1.007
 X12           HOCD   H    H         0.000     -4.702    5.451   -0.475
 X12           CC2    C    CR16      0.000     -6.227    3.135   -0.950
 X12           HC2    H    H         0.000     -6.753    3.704   -1.706
 X12           CC6    C    CR16      0.000     -6.792    1.986   -0.433
 X12           HC6    H    H         0.000     -7.762    1.655   -0.784
 X12           CCG    C    C         0.000     -7.020   -2.434    0.739
 X12           OCH    O    O         0.000     -6.382   -3.380    1.151
 X12           NAG    N    NH1       0.000     -8.366   -2.487    0.716
 X12           HNAG   H    H         0.000     -8.897   -1.700    0.373
 X12           CAF    C    CH2       0.000     -9.060   -3.689    1.188
 X12           HAF    H    H         0.000     -8.805   -3.868    2.235
 X12           HAFA   H    H         0.000     -8.751   -4.547    0.588
 X12           CAE    C    CH2       0.000    -10.571   -3.489    1.057
 X12           HAE    H    H         0.000    -10.824   -3.309    0.010
 X12           HAEA   H    H         0.000    -10.878   -2.630    1.657
 X12           CAD    C    CH2       0.000    -11.295   -4.744    1.550
 X12           HAD    H    H         0.000    -11.040   -4.923    2.597
 X12           HADA   H    H         0.000    -10.986   -5.602    0.950
 X12           CB     C    CH2       0.000    -12.806   -4.544    1.417
 X12           HB     H    H         0.000    -13.059   -4.365    0.370
 X12           HBE    H    H         0.000    -13.114   -3.685    2.017
 X12           CA     C    CH1       0.000    -13.531   -5.799    1.911
 X12           HA     H    H         0.000    -13.207   -6.030    2.935
 X12           N      N    NH1       0.000    -13.210   -6.926    1.031
 X12           HN     H    H         0.000    -12.758   -7.747    1.407
 X12           CA4    C    C         0.000    -13.517   -6.867   -0.280
 X12           OAU    O    O         0.000    -14.060   -5.881   -0.732
 X12           CAK    C    CH1       0.000    -13.187   -8.026   -1.184
 X12           HAK    H    H         0.000    -12.102   -8.202   -1.173
 X12           CAL    C    CH2       0.000    -13.911   -9.280   -0.691
 X12           HAL    H    H         0.000    -14.990   -9.136   -0.786
 X12           HALA   H    H         0.000    -13.659   -9.457    0.356
 X12           CAM    C    CR6       0.000    -13.486  -10.464   -1.520
 X12           CA3    C    CR16      0.000    -14.190  -10.795   -2.664
 X12           HA3    H    H         0.000    -15.049  -10.205   -2.960
 X12           CA2    C    CR16      0.000    -13.798  -11.877   -3.427
 X12           HA2    H    H         0.000    -14.343  -12.130   -4.328
 X12           CA1    C    CR6       0.000    -12.705  -12.639   -3.041
 X12           OAQ    O    OH1       0.000    -12.321  -13.707   -3.790
 X12           HOAQ   H    H         0.000    -12.778  -14.499   -3.477
 X12           CAO    C    CR16      0.000    -12.004  -12.308   -1.891
 X12           HAO    H    H         0.000    -11.150  -12.901   -1.588
 X12           CAN    C    CR16      0.000    -12.396  -11.223   -1.132
 X12           HAN    H    H         0.000    -11.850  -10.966   -0.233
 X12           NAJ    N    NH1       0.000    -13.618   -7.718   -2.550
 X12           HNAJ   H    H         0.000    -14.521   -8.032   -2.878
 X12           CB4    C    C         0.000    -12.810   -7.016   -3.369
 X12           OBB    O    O         0.000    -11.699   -6.702   -3.002
 X12           CAW    C    CH1       0.000    -13.291   -6.621   -4.742
 X12           HAW    H    H         0.000    -13.906   -7.430   -5.162
 X12           CAX    C    CH1       0.000    -14.125   -5.344   -4.644
 X12           HAX    H    H         0.000    -13.499   -4.526   -4.260
 X12           OAY    O    OH1       0.000    -15.224   -5.560   -3.755
 X12           HOAY   H    H         0.000    -15.751   -4.752   -3.693
 X12           CA5    C    CH3       0.000    -14.657   -4.972   -6.029
 X12           HA5B   H    H         0.000    -15.326   -4.155   -5.944
 X12           HA5A   H    H         0.000    -13.848   -4.701   -6.658
 X12           HA5    H    H         0.000    -15.165   -5.802   -6.448
 X12           NAV    N    NH1       0.000    -12.136   -6.385   -5.613
 X12           HNAV   H    H         0.000    -11.247   -6.122   -5.212
 X12           CB1    C    C         0.000    -12.261   -6.516   -6.949
 X12           OBM    O    O         0.000    -13.329   -6.831   -7.429
 X12           CBD    C    CH1       0.000    -11.074   -6.272   -7.845
 X12           HBD    H    H         0.000    -10.507   -5.406   -7.475
 X12           NBC    N    NH2       0.000    -11.540   -6.005   -9.212
 X12           HNBE   H    H         0.000    -11.322   -5.125   -9.664
 X12           HNBC   H    H         0.000    -12.081   -6.700   -9.713
 X12           CB3    C    CH2       0.000    -10.173   -7.509   -7.845
 X12           HB3    H    H         0.000    -10.709   -8.348   -8.295
 X12           HB3A   H    H         0.000     -9.902   -7.760   -6.818
 X12           CBF    C    CH2       0.000     -8.907   -7.218   -8.653
 X12           HBF    H    H         0.000     -8.374   -6.378   -8.203
 X12           HBFA   H    H         0.000     -9.181   -6.965   -9.679
 X12           CBG    C    CH2       0.000     -8.006   -8.454   -8.653
 X12           HBG    H    H         0.000     -8.541   -9.293   -9.103
 X12           HBGA   H    H         0.000     -7.734   -8.706   -7.626
 X12           NBH    N    NH1       0.000     -6.794   -8.174   -9.427
 X12           HNBH   H    H         0.000     -6.667   -7.269   -9.857
 X12           CB2    C    C         0.000     -5.830   -9.145   -9.569
 X12           NBK    N    N         0.000     -4.751   -8.896  -10.257
 X12           HNBK   H    H         0.000     -4.617   -8.039  -10.672
 X12           NBJ    N    NH2       0.000     -6.003  -10.377   -8.984
 X12           HNBB   H    H         0.000     -6.841  -10.584   -8.443
 X12           HNBJ   H    H         0.000     -5.297  -11.104   -9.081
 X12           C      C    C         0.000    -15.019   -5.558    1.896
 X12           O      O    O         0.000    -15.693   -5.985    0.982
 X12           NAU    N    NH1       0.000    -15.599   -4.869    2.898
 X12           HNAU   H    H         0.000    -15.038   -4.514    3.659
 X12           CAT    C    CH2       0.000    -17.046   -4.636    2.884
 X12           HAT    H    H         0.000    -17.568   -5.595    2.883
 X12           HATA   H    H         0.000    -17.314   -4.075    1.986
 X12           CAS    C    CH2       0.000    -17.446   -3.836    4.125
 X12           HAS    H    H         0.000    -16.921   -2.878    4.124
 X12           HASA   H    H         0.000    -17.175   -4.398    5.021
 X12           CAR    C    CH2       0.000    -18.956   -3.592    4.110
 X12           HAR    H    H         0.000    -19.479   -4.551    4.110
 X12           HARA   H    H         0.000    -19.225   -3.032    3.212
 X12           CAQ    C    CH2       0.000    -19.356   -2.791    5.352
 X12           HAQ    H    H         0.000    -18.831   -1.834    5.351
 X12           HAQA   H    H         0.000    -19.085   -3.353    6.249
 X12           CAP    C    CH1       0.000    -20.866   -2.547    5.337
 X12           HAP    H    H         0.000    -21.391   -3.508    5.247
 X12           CAV    C    C         0.000    -21.277   -1.868    6.618
 X12           NX1    N    NH1       0.000    -21.057   -2.472    7.802
 X12           HNX1   H    H         0.000    -20.616   -3.380    7.831
 X12           CXA    C    CH2       0.000    -21.457   -1.811    9.047
 X12           HXA    H    H         0.000    -22.535   -1.636    9.036
 X12           HXAA   H    H         0.000    -20.935   -0.856    9.136
 X12           CX     C    C         0.000    -21.102   -2.691   10.219
 X12           OX     O    OC       -0.500    -21.358   -2.314   11.384
 X12           OXT    O    OC       -0.500    -20.550   -3.797   10.026
 X12           OAW    O    O         0.000    -21.807   -0.777    6.582
 X12           NAO    N    NH1       0.000    -21.211   -1.693    4.198
 X12           HNAO   H    H         0.000    -20.520   -1.070    3.806
 X12           CBE    C    C         0.000    -22.451   -1.740    3.672
 X12           OBF    O    O         0.000    -23.281   -2.488    4.142
 X12           CAY    C    CH1       0.000    -22.806   -0.861    2.501
 X12           HAY    H    H         0.000    -21.961   -0.828    1.799
 X12           NAX    N    NH1       0.000    -23.985   -1.405    1.822
 X12           HNAX   H    H         0.000    -23.928   -1.680    0.852
 X12           CBQ    C    C         0.000    -25.147   -1.539    2.492
 X12           OBR    O    O         0.000    -25.216   -1.210    3.658
 X12           CBH    C    CH1       0.000    -26.360   -2.098    1.795
 X12           HBH    H    H         0.000    -26.619   -1.458    0.940
 X12           CBI    C    CH2       0.000    -26.055   -3.513    1.298
 X12           HBI    H    H         0.000    -25.884   -4.170    2.153
 X12           HBIA   H    H         0.000    -25.160   -3.493    0.671
 X12           CBJ    C    CR6       0.000    -27.222   -4.025    0.494
 X12           CBP    C    CR16      0.000    -28.239   -4.720    1.121
 X12           HBP    H    H         0.000    -28.194   -4.899    2.188
 X12           CBO    C    CR16      0.000    -29.314   -5.186    0.388
 X12           HBO    H    H         0.000    -30.115   -5.723    0.880
 X12           CBM    C    CR6       0.000    -29.365   -4.965   -0.981
 X12           OBN    O    OH1       0.000    -30.418   -5.428   -1.706
 X12           HOBN   H    H         0.000    -30.225   -6.322   -2.020
 X12           CBL    C    CR16      0.000    -28.340   -4.273   -1.609
 X12           HBL    H    H         0.000    -28.377   -4.101   -2.677
 X12           CBK    C    CR16      0.000    -27.271   -3.805   -0.870
 X12           HBK    H    H         0.000    -26.470   -3.265   -1.360
 X12           NBG    N    NH1       0.000    -27.485   -2.142    2.731
 X12           HNBG   H    H         0.000    -27.685   -2.991    3.240
 X12           CBX    C    C         0.000    -28.254   -1.049    2.913
 X12           OBY    O    O         0.000    -27.961   -0.005    2.370
 X12           CBT    C    CH1       0.000    -29.477   -1.126    3.789
 X12           HBT    H    H         0.000    -30.009   -2.068    3.595
 X12           CBU    C    CH1       0.000    -29.055   -1.073    5.259
 X12           HBU    H    H         0.000    -28.342   -1.883    5.465
 X12           OBV    O    OH1       0.000    -30.206   -1.228    6.092
 X12           HOBV   H    H         0.000    -30.570   -2.116    5.975
 X12           CBW    C    CH3       0.000    -28.392    0.275    5.551
 X12           HBWB   H    H         0.000    -28.099    0.313    6.568
 X12           HBWA   H    H         0.000    -27.538    0.392    4.934
 X12           HBW    H    H         0.000    -29.078    1.058    5.353
 X12           NBS    N    NH1       0.000    -30.361    0.004    3.494
 X12           HNBS   H    H         0.000    -29.981    0.855    3.105
 X12           CCI    C    C         0.000    -31.682   -0.091    3.744
 X12           OCJ    O    O         0.000    -32.138   -1.112    4.212
 X12           CCA    C    CH1       0.000    -32.592    1.071    3.439
 X12           HCA    H    H         0.000    -32.092    2.010    3.718
 X12           NBZ    N    NH2       0.000    -33.836    0.933    4.206
 X12           HNBA   H    H         0.000    -34.110    1.648    4.870
 X12           HNBZ   H    H         0.000    -34.429    0.121    4.077
 X12           CCB    C    CH2       0.000    -32.914    1.089    1.944
 X12           HCB    H    H         0.000    -33.487    0.197    1.685
 X12           HCBA   H    H         0.000    -31.983    1.101    1.372
 X12           CCC    C    CH2       0.000    -33.733    2.339    1.614
 X12           HCC    H    H         0.000    -33.158    3.230    1.874
 X12           HCCA   H    H         0.000    -34.662    2.326    2.187
 X12           CCD    C    CH2       0.000    -34.055    2.357    0.118
 X12           HCD    H    H         0.000    -34.628    1.464   -0.141
 X12           HCDA   H    H         0.000    -33.125    2.369   -0.453
 X12           NCE    N    NH1       0.000    -34.841    3.553   -0.198
 X12           HNCE   H    H         0.000    -35.082    4.206    0.533
 X12           CCF    C    C         0.000    -35.249    3.786   -1.491
 X12           NCH    N    N         0.000    -34.938    2.942   -2.434
 X12           HNCH   H    H         0.000    -34.423    2.153   -2.240
 X12           NCG    N    NH2       0.000    -35.986    4.908   -1.786
 X12           HNCA   H    H         0.000    -36.235    5.574   -1.058
 X12           HNCG   H    H         0.000    -36.294    5.092   -2.739
 X12           CAZ    C    CH2       0.000    -23.111    0.553    2.998
 X12           HAZ    H    H         0.000    -22.265    0.924    3.581
 X12           HAZA   H    H         0.000    -24.004    0.533    3.627
 X12           CBA    C    CH2       0.000    -23.350    1.476    1.800
 X12           HBA    H    H         0.000    -24.195    1.103    1.217
 X12           HBAA   H    H         0.000    -22.456    1.494    1.172
 X12           CBB    C    CH2       0.000    -23.655    2.889    2.297
 X12           HBB    H    H         0.000    -22.810    3.259    2.881
 X12           HBBA   H    H         0.000    -24.549    2.868    2.925
 X12           CBC    C    CH2       0.000    -23.893    3.811    1.100
 X12           HBC    H    H         0.000    -24.738    3.439    0.517
 X12           HBCA   H    H         0.000    -22.999    3.829    0.472
 X12           NBD    N    NH1       0.000    -24.185    5.165    1.576
 X12           HNBD   H    H         0.000    -24.202    5.359    2.567
 X12           CDD    C    C         0.000    -24.430    6.153    0.692
 X12           ODE    O    O         0.000    -24.409    5.919   -0.498
 X12           CCU    C    CH1       0.000    -24.730    7.546    1.181
 X12           HCU    H    H         0.000    -25.629    7.526    1.813
 X12           CCV    C    CH2       0.000    -23.546    8.066    1.997
 X12           HCV    H    H         0.000    -22.674    8.169    1.348
 X12           HCVA   H    H         0.000    -23.319    7.360    2.799
 X12           CCW    C    CR6       0.000    -23.894    9.407    2.589
 X12           CDC    C    CR16      0.000    -23.614   10.565    1.886
 X12           HDC    H    H         0.000    -23.141   10.507    0.913
 X12           CDB    C    CR16      0.000    -23.938   11.795    2.424
 X12           HDB    H    H         0.000    -23.727   12.701    1.870
 X12           CCZ    C    CR6       0.000    -24.533   11.870    3.675
 X12           ODA    O    OH1       0.000    -24.846   13.079    4.209
 X12           HODA   H    H         0.000    -24.097   13.407    4.724
 X12           CCY    C    CR16      0.000    -24.807   10.707    4.381
 X12           HCY    H    H         0.000    -25.271   10.762    5.358
 X12           CCX    C    CR16      0.000    -24.486    9.479    3.836
 X12           HCX    H    H         0.000    -24.700    8.571    4.387
 X12           NCT    N    NH1       0.000    -24.959    8.427    0.035
 X12           HNCT   H    H         0.000    -24.554    8.204   -0.863
 X12           CDK    C    C         0.000    -25.711    9.537    0.176
 X12           ODL    O    O         0.000    -26.198    9.805    1.255
 X12           CDG    C    CH1       0.000    -25.946   10.445   -1.003
 X12           HDG    H    H         0.000    -24.982   10.823   -1.373
 X12           CDH    C    CH1       0.000    -26.647    9.663   -2.116
 X12           HDH    H    H         0.000    -27.611    9.286   -1.747
 X12           ODI    O    OH1       0.000    -25.827    8.565   -2.516
 X12           HODI   H    H         0.000    -24.980    8.898   -2.841
 X12           CDJ    C    CH3       0.000    -26.886   10.585   -3.313
 X12           HDJB   H    H         0.000    -27.373   10.046   -4.084
 X12           HDJA   H    H         0.000    -27.493   11.401   -3.017
 X12           HDJ    H    H         0.000    -25.957   10.949   -3.671
 X12           NDF    N    NH1       0.000    -26.786   11.571   -0.593
 X12           HNDF   H    H         0.000    -27.409   11.476    0.197
 X12           CDV    C    C         0.000    -26.730   12.736   -1.269
 X12           ODW    O    O         0.000    -25.983   12.851   -2.217
 X12           CDN    C    CH1       0.000    -27.595   13.896   -0.847
 X12           HDN    H    H         0.000    -28.590   13.526   -0.562
 X12           NDM    N    NH2       0.000    -27.726   14.842   -1.962
 X12           HNDA   H    H         0.000    -28.638   15.058   -2.345
 X12           HNDM   H    H         0.000    -26.904   15.284   -2.357
 X12           CDO    C    CH2       0.000    -26.953   14.602    0.348
 X12           HDO    H    H         0.000    -26.003   15.046    0.041
 X12           HDOA   H    H         0.000    -26.773   13.878    1.146
 X12           CDP    C    CH2       0.000    -27.890   15.701    0.856
 X12           HDP    H    H         0.000    -28.839   15.256    1.163
 X12           HDPA   H    H         0.000    -28.070   16.424    0.058
 X12           CDQ    C    CH2       0.000    -27.247   16.407    2.050
 X12           HDQ    H    H         0.000    -26.298   16.850    1.742
 X12           HDQA   H    H         0.000    -27.068   15.683    2.848
 X12           NDR    N    NH1       0.000    -28.144   17.459    2.537
 X12           HNDR   H    H         0.000    -29.032   17.615    2.082
 X12           CDS    C    C         0.000    -27.778   18.233    3.612
 X12           NDU    N    N         0.000    -26.631   18.033    4.199
 X12           HNDU   H    H         0.000    -26.033   17.347    3.889
 X12           NDT    N    NH2       0.000    -28.620   19.220    4.067
 X12           HNDB   H    H         0.000    -28.361   19.800    4.862
 X12           HNDT   H    H         0.000    -29.518   19.388    3.617
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
 X12      OCZ    n/a    CC5    START
 X12      CC5    OCZ    NCI    .
 X12      CCQ    CC5    NCP    .
 X12      HCQ    CCQ    .      .
 X12      CCR    CCQ    CCS    .
 X12      HCR    CCR    .      .
 X12      HCRA   CCR    .      .
 X12      CCS    CCR    CCT    .
 X12      HCS    CCS    .      .
 X12      HCSA   CCS    .      .
 X12      CCT    CCS    NCU    .
 X12      HCT    CCT    .      .
 X12      HCTA   CCT    .      .
 X12      NCU    CCT    CC4    .
 X12      HNCU   NCU    .      .
 X12      CC4    NCU    NCX    .
 X12      NCW    CC4    HNCW   .
 X12      HNCW   NCW    .      .
 X12      NCX    CC4    HNCX   .
 X12      HNCC   NCX    .      .
 X12      HNCX   NCX    .      .
 X12      NCP    CCQ    HNCP   .
 X12      HNCB   NCP    .      .
 X12      HNCP   NCP    .      .
 X12      NCI    CC5    CCJ    .
 X12      HNCI   NCI    .      .
 X12      CCJ    NCI    CCN    .
 X12      HCJ    CCJ    .      .
 X12      CCK    CCJ    CCM    .
 X12      HCK    CCK    .      .
 X12      OCL    CCK    HOCL   .
 X12      HOCL   OCL    .      .
 X12      CCM    CCK    HCM    .
 X12      HCMB   CCM    .      .
 X12      HCMA   CCM    .      .
 X12      HCM    CCM    .      .
 X12      CCN    CCJ    NBW    .
 X12      OCO    CCN    .      .
 X12      NBW    CCN    CB5    .
 X12      HNBW   NBW    .      .
 X12      CB5    NBW    CCG    .
 X12      HB5    CB5    .      .
 X12      CBY    CB5    CBZ    .
 X12      HBY    CBY    .      .
 X12      HBYA   CBY    .      .
 X12      CBZ    CBY    CC1    .
 X12      CC1    CBZ    CCE    .
 X12      HC1    CC1    .      .
 X12      CCE    CC1    CC3    .
 X12      HCE    CCE    .      .
 X12      CC3    CCE    CC2    .
 X12      OCD    CC3    HOCD   .
 X12      HOCD   OCD    .      .
 X12      CC2    CC3    CC6    .
 X12      HC2    CC2    .      .
 X12      CC6    CC2    HC6    .
 X12      HC6    CC6    .      .
 X12      CCG    CB5    NAG    .
 X12      OCH    CCG    .      .
 X12      NAG    CCG    CAF    .
 X12      HNAG   NAG    .      .
 X12      CAF    NAG    CAE    .
 X12      HAF    CAF    .      .
 X12      HAFA   CAF    .      .
 X12      CAE    CAF    CAD    .
 X12      HAE    CAE    .      .
 X12      HAEA   CAE    .      .
 X12      CAD    CAE    CB     .
 X12      HAD    CAD    .      .
 X12      HADA   CAD    .      .
 X12      CB     CAD    CA     .
 X12      HB     CB     .      .
 X12      HBE    CB     .      .
 X12      CA     CB     C      .
 X12      HA     CA     .      .
 X12      N      CA     CA4    .
 X12      HN     N      .      .
 X12      CA4    N      CAK    .
 X12      OAU    CA4    .      .
 X12      CAK    CA4    NAJ    .
 X12      HAK    CAK    .      .
 X12      CAL    CAK    CAM    .
 X12      HAL    CAL    .      .
 X12      HALA   CAL    .      .
 X12      CAM    CAL    CA3    .
 X12      CA3    CAM    CA2    .
 X12      HA3    CA3    .      .
 X12      CA2    CA3    CA1    .
 X12      HA2    CA2    .      .
 X12      CA1    CA2    CAO    .
 X12      OAQ    CA1    HOAQ   .
 X12      HOAQ   OAQ    .      .
 X12      CAO    CA1    CAN    .
 X12      HAO    CAO    .      .
 X12      CAN    CAO    HAN    .
 X12      HAN    CAN    .      .
 X12      NAJ    CAK    CB4    .
 X12      HNAJ   NAJ    .      .
 X12      CB4    NAJ    CAW    .
 X12      OBB    CB4    .      .
 X12      CAW    CB4    NAV    .
 X12      HAW    CAW    .      .
 X12      CAX    CAW    CA5    .
 X12      HAX    CAX    .      .
 X12      OAY    CAX    HOAY   .
 X12      HOAY   OAY    .      .
 X12      CA5    CAX    HA5    .
 X12      HA5B   CA5    .      .
 X12      HA5A   CA5    .      .
 X12      HA5    CA5    .      .
 X12      NAV    CAW    CB1    .
 X12      HNAV   NAV    .      .
 X12      CB1    NAV    CBD    .
 X12      OBM    CB1    .      .
 X12      CBD    CB1    CB3    .
 X12      HBD    CBD    .      .
 X12      NBC    CBD    HNBC   .
 X12      HNBE   NBC    .      .
 X12      HNBC   NBC    .      .
 X12      CB3    CBD    CBF    .
 X12      HB3    CB3    .      .
 X12      HB3A   CB3    .      .
 X12      CBF    CB3    CBG    .
 X12      HBF    CBF    .      .
 X12      HBFA   CBF    .      .
 X12      CBG    CBF    NBH    .
 X12      HBG    CBG    .      .
 X12      HBGA   CBG    .      .
 X12      NBH    CBG    CB2    .
 X12      HNBH   NBH    .      .
 X12      CB2    NBH    NBJ    .
 X12      NBK    CB2    HNBK   .
 X12      HNBK   NBK    .      .
 X12      NBJ    CB2    HNBJ   .
 X12      HNBB   NBJ    .      .
 X12      HNBJ   NBJ    .      .
 X12      C      CA     NAU    .
 X12      O      C      .      .
 X12      NAU    C      CAT    .
 X12      HNAU   NAU    .      .
 X12      CAT    NAU    CAS    .
 X12      HAT    CAT    .      .
 X12      HATA   CAT    .      .
 X12      CAS    CAT    CAR    .
 X12      HAS    CAS    .      .
 X12      HASA   CAS    .      .
 X12      CAR    CAS    CAQ    .
 X12      HAR    CAR    .      .
 X12      HARA   CAR    .      .
 X12      CAQ    CAR    CAP    .
 X12      HAQ    CAQ    .      .
 X12      HAQA   CAQ    .      .
 X12      CAP    CAQ    NAO    .
 X12      HAP    CAP    .      .
 X12      CAV    CAP    OAW    .
 X12      NX1    CAV    CXA    .
 X12      HNX1   NX1    .      .
 X12      CXA    NX1    CX     .
 X12      HXA    CXA    .      .
 X12      HXAA   CXA    .      .
 X12      CX     CXA    OXT    .
 X12      OX     CX     .      .
 X12      OXT    CX     .      .
 X12      OAW    CAV    .      .
 X12      NAO    CAP    CBE    .
 X12      HNAO   NAO    .      .
 X12      CBE    NAO    CAY    .
 X12      OBF    CBE    .      .
 X12      CAY    CBE    CAZ    .
 X12      HAY    CAY    .      .
 X12      NAX    CAY    CBQ    .
 X12      HNAX   NAX    .      .
 X12      CBQ    NAX    CBH    .
 X12      OBR    CBQ    .      .
 X12      CBH    CBQ    NBG    .
 X12      HBH    CBH    .      .
 X12      CBI    CBH    CBJ    .
 X12      HBI    CBI    .      .
 X12      HBIA   CBI    .      .
 X12      CBJ    CBI    CBP    .
 X12      CBP    CBJ    CBO    .
 X12      HBP    CBP    .      .
 X12      CBO    CBP    CBM    .
 X12      HBO    CBO    .      .
 X12      CBM    CBO    CBL    .
 X12      OBN    CBM    HOBN   .
 X12      HOBN   OBN    .      .
 X12      CBL    CBM    CBK    .
 X12      HBL    CBL    .      .
 X12      CBK    CBL    HBK    .
 X12      HBK    CBK    .      .
 X12      NBG    CBH    CBX    .
 X12      HNBG   NBG    .      .
 X12      CBX    NBG    CBT    .
 X12      OBY    CBX    .      .
 X12      CBT    CBX    NBS    .
 X12      HBT    CBT    .      .
 X12      CBU    CBT    CBW    .
 X12      HBU    CBU    .      .
 X12      OBV    CBU    HOBV   .
 X12      HOBV   OBV    .      .
 X12      CBW    CBU    HBW    .
 X12      HBWB   CBW    .      .
 X12      HBWA   CBW    .      .
 X12      HBW    CBW    .      .
 X12      NBS    CBT    CCI    .
 X12      HNBS   NBS    .      .
 X12      CCI    NBS    CCA    .
 X12      OCJ    CCI    .      .
 X12      CCA    CCI    CCB    .
 X12      HCA    CCA    .      .
 X12      NBZ    CCA    HNBZ   .
 X12      HNBA   NBZ    .      .
 X12      HNBZ   NBZ    .      .
 X12      CCB    CCA    CCC    .
 X12      HCB    CCB    .      .
 X12      HCBA   CCB    .      .
 X12      CCC    CCB    CCD    .
 X12      HCC    CCC    .      .
 X12      HCCA   CCC    .      .
 X12      CCD    CCC    NCE    .
 X12      HCD    CCD    .      .
 X12      HCDA   CCD    .      .
 X12      NCE    CCD    CCF    .
 X12      HNCE   NCE    .      .
 X12      CCF    NCE    NCG    .
 X12      NCH    CCF    HNCH   .
 X12      HNCH   NCH    .      .
 X12      NCG    CCF    HNCG   .
 X12      HNCA   NCG    .      .
 X12      HNCG   NCG    .      .
 X12      CAZ    CAY    CBA    .
 X12      HAZ    CAZ    .      .
 X12      HAZA   CAZ    .      .
 X12      CBA    CAZ    CBB    .
 X12      HBA    CBA    .      .
 X12      HBAA   CBA    .      .
 X12      CBB    CBA    CBC    .
 X12      HBB    CBB    .      .
 X12      HBBA   CBB    .      .
 X12      CBC    CBB    NBD    .
 X12      HBC    CBC    .      .
 X12      HBCA   CBC    .      .
 X12      NBD    CBC    CDD    .
 X12      HNBD   NBD    .      .
 X12      CDD    NBD    CCU    .
 X12      ODE    CDD    .      .
 X12      CCU    CDD    NCT    .
 X12      HCU    CCU    .      .
 X12      CCV    CCU    CCW    .
 X12      HCV    CCV    .      .
 X12      HCVA   CCV    .      .
 X12      CCW    CCV    CDC    .
 X12      CDC    CCW    CDB    .
 X12      HDC    CDC    .      .
 X12      CDB    CDC    CCZ    .
 X12      HDB    CDB    .      .
 X12      CCZ    CDB    CCY    .
 X12      ODA    CCZ    HODA   .
 X12      HODA   ODA    .      .
 X12      CCY    CCZ    CCX    .
 X12      HCY    CCY    .      .
 X12      CCX    CCY    HCX    .
 X12      HCX    CCX    .      .
 X12      NCT    CCU    CDK    .
 X12      HNCT   NCT    .      .
 X12      CDK    NCT    CDG    .
 X12      ODL    CDK    .      .
 X12      CDG    CDK    NDF    .
 X12      HDG    CDG    .      .
 X12      CDH    CDG    CDJ    .
 X12      HDH    CDH    .      .
 X12      ODI    CDH    HODI   .
 X12      HODI   ODI    .      .
 X12      CDJ    CDH    HDJ    .
 X12      HDJB   CDJ    .      .
 X12      HDJA   CDJ    .      .
 X12      HDJ    CDJ    .      .
 X12      NDF    CDG    CDV    .
 X12      HNDF   NDF    .      .
 X12      CDV    NDF    CDN    .
 X12      ODW    CDV    .      .
 X12      CDN    CDV    CDO    .
 X12      HDN    CDN    .      .
 X12      NDM    CDN    HNDM   .
 X12      HNDA   NDM    .      .
 X12      HNDM   NDM    .      .
 X12      CDO    CDN    CDP    .
 X12      HDO    CDO    .      .
 X12      HDOA   CDO    .      .
 X12      CDP    CDO    CDQ    .
 X12      HDP    CDP    .      .
 X12      HDPA   CDP    .      .
 X12      CDQ    CDP    NDR    .
 X12      HDQ    CDQ    .      .
 X12      HDQA   CDQ    .      .
 X12      NDR    CDQ    CDS    .
 X12      HNDR   NDR    .      .
 X12      CDS    NDR    NDT    .
 X12      NDU    CDS    HNDU   .
 X12      HNDU   NDU    .      .
 X12      NDT    CDS    HNDT   .
 X12      HNDB   NDT    .      .
 X12      HNDT   NDT    .      END
 X12      CBJ    CBK    .    ADD
 X12      CCW    CCX    .    ADD
 X12      CAM    CAN    .    ADD
 X12      CBZ    CC6    .    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
 X12      NCG    CCF       single      1.332    0.020
 X12      NCH    CCF       double      1.260    0.020
 X12      CCF    NCE       single      1.330    0.020
 X12      NCE    CCD       single      1.450    0.020
 X12      CCD    CCC       single      1.524    0.020
 X12      CCC    CCB       single      1.524    0.020
 X12      CCB    CCA       single      1.524    0.020
 X12      NBZ    CCA       single      1.450    0.020
 X12      CCA    CCI       single      1.500    0.020
 X12      OCJ    CCI       double      1.220    0.020
 X12      CCI    NBS       single      1.330    0.020
 X12      NBS    CBT       single      1.450    0.020
 X12      CBU    CBT       single      1.524    0.020
 X12      CBW    CBU       single      1.524    0.020
 X12      OBV    CBU       single      1.432    0.020
 X12      CBT    CBX       single      1.500    0.020
 X12      OBY    CBX       double      1.220    0.020
 X12      CBX    NBG       single      1.330    0.020
 X12      NBG    CBH       single      1.450    0.020
 X12      CBI    CBH       single      1.524    0.020
 X12      CBJ    CBI       single      1.511    0.020
 X12      CBJ    CBK       double      1.390    0.020
 X12      CBK    CBL       single      1.390    0.020
 X12      CBL    CBM       double      1.390    0.020
 X12      OBN    CBM       single      1.362    0.020
 X12      CBM    CBO       single      1.390    0.020
 X12      CBP    CBJ       single      1.390    0.020
 X12      CBO    CBP       double      1.390    0.020
 X12      CBH    CBQ       single      1.500    0.020
 X12      OBR    CBQ       double      1.220    0.020
 X12      CBQ    NAX       single      1.330    0.020
 X12      NAX    CAY       single      1.450    0.020
 X12      CAY    CBE       single      1.500    0.020
 X12      OBF    CBE       double      1.220    0.020
 X12      CBE    NAO       single      1.330    0.020
 X12      NAO    CAP       single      1.450    0.020
 X12      CAV    CAP       single      1.500    0.020
 X12      OAW    CAV       double      1.220    0.020
 X12      NX1    CAV       single      1.330    0.020
 X12      CXA    NX1       single      1.450    0.020
 X12      CX     CXA       single      1.510    0.020
 X12      OXT    CX        deloc       1.250    0.020
 X12      OX     CX        deloc       1.250    0.020
 X12      CAP    CAQ       single      1.524    0.020
 X12      CAQ    CAR       single      1.524    0.020
 X12      CAR    CAS       single      1.524    0.020
 X12      CAS    CAT       single      1.524    0.020
 X12      CAT    NAU       single      1.450    0.020
 X12      CAZ    CAY       single      1.524    0.020
 X12      CBA    CAZ       single      1.524    0.020
 X12      CBB    CBA       single      1.524    0.020
 X12      CBC    CBB       single      1.524    0.020
 X12      NBD    CBC       single      1.450    0.020
 X12      CDD    NBD       single      1.330    0.020
 X12      ODE    CDD       double      1.220    0.020
 X12      CCU    CDD       single      1.500    0.020
 X12      CCV    CCU       single      1.524    0.020
 X12      CCW    CCV       single      1.511    0.020
 X12      CCW    CCX       double      1.390    0.020
 X12      CCX    CCY       single      1.390    0.020
 X12      CCY    CCZ       double      1.390    0.020
 X12      ODA    CCZ       single      1.362    0.020
 X12      CCZ    CDB       single      1.390    0.020
 X12      CDC    CCW       single      1.390    0.020
 X12      CDB    CDC       double      1.390    0.020
 X12      NCT    CCU       single      1.450    0.020
 X12      CDK    NCT       single      1.330    0.020
 X12      ODL    CDK       double      1.220    0.020
 X12      CDG    CDK       single      1.500    0.020
 X12      CDH    CDG       single      1.524    0.020
 X12      CDJ    CDH       single      1.524    0.020
 X12      ODI    CDH       single      1.432    0.020
 X12      NDF    CDG       single      1.450    0.020
 X12      CDV    NDF       single      1.330    0.020
 X12      ODW    CDV       double      1.220    0.020
 X12      CDN    CDV       single      1.500    0.020
 X12      NDM    CDN       single      1.450    0.020
 X12      CDO    CDN       single      1.524    0.020
 X12      CDP    CDO       single      1.524    0.020
 X12      CDQ    CDP       single      1.524    0.020
 X12      NDR    CDQ       single      1.450    0.020
 X12      CDS    NDR       single      1.330    0.020
 X12      NDT    CDS       single      1.332    0.020
 X12      NDU    CDS       double      1.260    0.020
 X12      NBJ    CB2       single      1.332    0.020
 X12      NBK    CB2       double      1.260    0.020
 X12      CB2    NBH       single      1.330    0.020
 X12      NBH    CBG       single      1.450    0.020
 X12      CBG    CBF       single      1.524    0.020
 X12      CBF    CB3       single      1.524    0.020
 X12      CB3    CBD       single      1.524    0.020
 X12      NBC    CBD       single      1.450    0.020
 X12      CBD    CB1       single      1.500    0.020
 X12      OBM    CB1       double      1.220    0.020
 X12      CB1    NAV       single      1.330    0.020
 X12      NAV    CAW       single      1.450    0.020
 X12      CAX    CAW       single      1.524    0.020
 X12      CA5    CAX       single      1.524    0.020
 X12      OAY    CAX       single      1.432    0.020
 X12      CAW    CB4       single      1.500    0.020
 X12      OBB    CB4       double      1.220    0.020
 X12      CB4    NAJ       single      1.330    0.020
 X12      NAJ    CAK       single      1.450    0.020
 X12      CAL    CAK       single      1.524    0.020
 X12      CAM    CAL       single      1.511    0.020
 X12      CAM    CAN       double      1.390    0.020
 X12      CAN    CAO       single      1.390    0.020
 X12      CAO    CA1       double      1.390    0.020
 X12      OAQ    CA1       single      1.362    0.020
 X12      CA1    CA2       single      1.390    0.020
 X12      CA2    CA3       double      1.390    0.020
 X12      CA3    CAM       single      1.390    0.020
 X12      CAK    CA4       single      1.500    0.020
 X12      OAU    CA4       double      1.220    0.020
 X12      CA4    N         single      1.330    0.020
 X12      N      CA        single      1.450    0.020
 X12      C      CA        single      1.500    0.020
 X12      NAU    C         single      1.330    0.020
 X12      O      C         double      1.220    0.020
 X12      CA     CB        single      1.524    0.020
 X12      CB     CAD       single      1.524    0.020
 X12      CAD    CAE       single      1.524    0.020
 X12      CAE    CAF       single      1.524    0.020
 X12      CAF    NAG       single      1.450    0.020
 X12      NAG    CCG       single      1.330    0.020
 X12      OCH    CCG       double      1.220    0.020
 X12      CCG    CB5       single      1.500    0.020
 X12      CBY    CB5       single      1.524    0.020
 X12      CBZ    CBY       single      1.511    0.020
 X12      CBZ    CC6       double      1.390    0.020
 X12      CC6    CC2       single      1.390    0.020
 X12      CC2    CC3       double      1.390    0.020
 X12      OCD    CC3       single      1.362    0.020
 X12      CC3    CCE       single      1.390    0.020
 X12      CC1    CBZ       single      1.390    0.020
 X12      CCE    CC1       double      1.390    0.020
 X12      CB5    NBW       single      1.450    0.020
 X12      NBW    CCN       single      1.330    0.020
 X12      OCO    CCN       double      1.220    0.020
 X12      CCN    CCJ       single      1.500    0.020
 X12      CCK    CCJ       single      1.524    0.020
 X12      CCM    CCK       single      1.524    0.020
 X12      OCL    CCK       single      1.432    0.020
 X12      CCJ    NCI       single      1.450    0.020
 X12      NCI    CC5       single      1.330    0.020
 X12      CC5    OCZ       double      1.220    0.020
 X12      CCQ    CC5       single      1.500    0.020
 X12      NCP    CCQ       single      1.450    0.020
 X12      CCR    CCQ       single      1.524    0.020
 X12      CCS    CCR       single      1.524    0.020
 X12      CCT    CCS       single      1.524    0.020
 X12      NCU    CCT       single      1.450    0.020
 X12      CC4    NCU       single      1.330    0.020
 X12      NCX    CC4       single      1.332    0.020
 X12      NCW    CC4       double      1.260    0.020
 X12      HNCG   NCG       single      1.010    0.020
 X12      HNCA   NCG       single      1.010    0.020
 X12      HNCH   NCH       single      0.954    0.020
 X12      HNCE   NCE       single      1.010    0.020
 X12      HCD    CCD       single      1.092    0.020
 X12      HCDA   CCD       single      1.092    0.020
 X12      HCC    CCC       single      1.092    0.020
 X12      HCCA   CCC       single      1.092    0.020
 X12      HCB    CCB       single      1.092    0.020
 X12      HCBA   CCB       single      1.092    0.020
 X12      HCA    CCA       single      1.099    0.020
 X12      HNBZ   NBZ       single      1.010    0.020
 X12      HNBA   NBZ       single      1.010    0.020
 X12      HNBS   NBS       single      1.010    0.020
 X12      HBT    CBT       single      1.099    0.020
 X12      HBU    CBU       single      1.099    0.020
 X12      HBW    CBW       single      1.059    0.020
 X12      HBWA   CBW       single      1.059    0.020
 X12      HBWB   CBW       single      1.059    0.020
 X12      HOBV   OBV       single      0.967    0.020
 X12      HNBG   NBG       single      1.010    0.020
 X12      HBH    CBH       single      1.099    0.020
 X12      HBI    CBI       single      1.092    0.020
 X12      HBIA   CBI       single      1.092    0.020
 X12      HBK    CBK       single      1.083    0.020
 X12      HBL    CBL       single      1.083    0.020
 X12      HOBN   OBN       single      0.967    0.020
 X12      HBO    CBO       single      1.083    0.020
 X12      HBP    CBP       single      1.083    0.020
 X12      HNAX   NAX       single      1.010    0.020
 X12      HAY    CAY       single      1.099    0.020
 X12      HNAO   NAO       single      1.010    0.020
 X12      HAP    CAP       single      1.099    0.020
 X12      HNX1   NX1       single      1.010    0.020
 X12      HXA    CXA       single      1.092    0.020
 X12      HXAA   CXA       single      1.092    0.020
 X12      HAQ    CAQ       single      1.092    0.020
 X12      HAQA   CAQ       single      1.092    0.020
 X12      HAR    CAR       single      1.092    0.020
 X12      HARA   CAR       single      1.092    0.020
 X12      HAS    CAS       single      1.092    0.020
 X12      HASA   CAS       single      1.092    0.020
 X12      HAT    CAT       single      1.092    0.020
 X12      HATA   CAT       single      1.092    0.020
 X12      HNAU   NAU       single      1.010    0.020
 X12      HAZ    CAZ       single      1.092    0.020
 X12      HAZA   CAZ       single      1.092    0.020
 X12      HBA    CBA       single      1.092    0.020
 X12      HBAA   CBA       single      1.092    0.020
 X12      HBB    CBB       single      1.092    0.020
 X12      HBBA   CBB       single      1.092    0.020
 X12      HBC    CBC       single      1.092    0.020
 X12      HBCA   CBC       single      1.092    0.020
 X12      HNBD   NBD       single      1.010    0.020
 X12      HCU    CCU       single      1.099    0.020
 X12      HCV    CCV       single      1.092    0.020
 X12      HCVA   CCV       single      1.092    0.020
 X12      HCX    CCX       single      1.083    0.020
 X12      HCY    CCY       single      1.083    0.020
 X12      HODA   ODA       single      0.967    0.020
 X12      HDB    CDB       single      1.083    0.020
 X12      HDC    CDC       single      1.083    0.020
 X12      HNCT   NCT       single      1.010    0.020
 X12      HDG    CDG       single      1.099    0.020
 X12      HDH    CDH       single      1.099    0.020
 X12      HDJ    CDJ       single      1.059    0.020
 X12      HDJA   CDJ       single      1.059    0.020
 X12      HDJB   CDJ       single      1.059    0.020
 X12      HODI   ODI       single      0.967    0.020
 X12      HNDF   NDF       single      1.010    0.020
 X12      HDN    CDN       single      1.099    0.020
 X12      HNDM   NDM       single      1.010    0.020
 X12      HNDA   NDM       single      1.010    0.020
 X12      HDO    CDO       single      1.092    0.020
 X12      HDOA   CDO       single      1.092    0.020
 X12      HDP    CDP       single      1.092    0.020
 X12      HDPA   CDP       single      1.092    0.020
 X12      HDQ    CDQ       single      1.092    0.020
 X12      HDQA   CDQ       single      1.092    0.020
 X12      HNDR   NDR       single      1.010    0.020
 X12      HNDT   NDT       single      1.010    0.020
 X12      HNDB   NDT       single      1.010    0.020
 X12      HNDU   NDU       single      0.954    0.020
 X12      HNBJ   NBJ       single      1.010    0.020
 X12      HNBB   NBJ       single      1.010    0.020
 X12      HNBK   NBK       single      0.954    0.020
 X12      HNBH   NBH       single      1.010    0.020
 X12      HBG    CBG       single      1.092    0.020
 X12      HBGA   CBG       single      1.092    0.020
 X12      HBF    CBF       single      1.092    0.020
 X12      HBFA   CBF       single      1.092    0.020
 X12      HB3    CB3       single      1.092    0.020
 X12      HB3A   CB3       single      1.092    0.020
 X12      HBD    CBD       single      1.099    0.020
 X12      HNBC   NBC       single      1.010    0.020
 X12      HNBE   NBC       single      1.010    0.020
 X12      HNAV   NAV       single      1.010    0.020
 X12      HAW    CAW       single      1.099    0.020
 X12      HAX    CAX       single      1.099    0.020
 X12      HA5    CA5       single      1.059    0.020
 X12      HA5A   CA5       single      1.059    0.020
 X12      HA5B   CA5       single      1.059    0.020
 X12      HOAY   OAY       single      0.967    0.020
 X12      HNAJ   NAJ       single      1.010    0.020
 X12      HAK    CAK       single      1.099    0.020
 X12      HAL    CAL       single      1.092    0.020
 X12      HALA   CAL       single      1.092    0.020
 X12      HAN    CAN       single      1.083    0.020
 X12      HAO    CAO       single      1.083    0.020
 X12      HOAQ   OAQ       single      0.967    0.020
 X12      HA2    CA2       single      1.083    0.020
 X12      HA3    CA3       single      1.083    0.020
 X12      HN     N         single      1.010    0.020
 X12      HA     CA        single      1.099    0.020
 X12      HB     CB        single      1.092    0.020
 X12      HBE    CB        single      1.092    0.020
 X12      HAD    CAD       single      1.092    0.020
 X12      HADA   CAD       single      1.092    0.020
 X12      HAE    CAE       single      1.092    0.020
 X12      HAEA   CAE       single      1.092    0.020
 X12      HAF    CAF       single      1.092    0.020
 X12      HAFA   CAF       single      1.092    0.020
 X12      HNAG   NAG       single      1.010    0.020
 X12      HB5    CB5       single      1.099    0.020
 X12      HBY    CBY       single      1.092    0.020
 X12      HBYA   CBY       single      1.092    0.020
 X12      HC6    CC6       single      1.083    0.020
 X12      HC2    CC2       single      1.083    0.020
 X12      HOCD   OCD       single      0.967    0.020
 X12      HCE    CCE       single      1.083    0.020
 X12      HC1    CC1       single      1.083    0.020
 X12      HNBW   NBW       single      1.010    0.020
 X12      HCJ    CCJ       single      1.099    0.020
 X12      HCK    CCK       single      1.099    0.020
 X12      HCM    CCM       single      1.059    0.020
 X12      HCMA   CCM       single      1.059    0.020
 X12      HCMB   CCM       single      1.059    0.020
 X12      HOCL   OCL       single      0.967    0.020
 X12      HNCI   NCI       single      1.010    0.020
 X12      HCQ    CCQ       single      1.099    0.020
 X12      HNCP   NCP       single      1.010    0.020
 X12      HNCB   NCP       single      1.010    0.020
 X12      HCR    CCR       single      1.092    0.020
 X12      HCRA   CCR       single      1.092    0.020
 X12      HCS    CCS       single      1.092    0.020
 X12      HCSA   CCS       single      1.092    0.020
 X12      HCT    CCT       single      1.092    0.020
 X12      HCTA   CCT       single      1.092    0.020
 X12      HNCU   NCU       single      1.010    0.020
 X12      HNCX   NCX       single      1.010    0.020
 X12      HNCC   NCX       single      1.010    0.020
 X12      HNCW   NCW       single      0.954    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
 X12      OCZ    CC5    CCQ     120.500    3.000
 X12      OCZ    CC5    NCI     123.000    3.000
 X12      CCQ    CC5    NCI     116.500    3.000
 X12      CC5    CCQ    HCQ     108.810    3.000
 X12      CC5    CCQ    CCR     109.470    3.000
 X12      CC5    CCQ    NCP     109.470    3.000
 X12      HCQ    CCQ    CCR     108.340    3.000
 X12      HCQ    CCQ    NCP     109.470    3.000
 X12      CCR    CCQ    NCP     109.470    3.000
 X12      CCQ    CCR    HCR     109.470    3.000
 X12      CCQ    CCR    HCRA    109.470    3.000
 X12      CCQ    CCR    CCS     111.000    3.000
 X12      HCR    CCR    HCRA    107.900    3.000
 X12      HCR    CCR    CCS     109.470    3.000
 X12      HCRA   CCR    CCS     109.470    3.000
 X12      CCR    CCS    HCS     109.470    3.000
 X12      CCR    CCS    HCSA    109.470    3.000
 X12      CCR    CCS    CCT     111.000    3.000
 X12      HCS    CCS    HCSA    107.900    3.000
 X12      HCS    CCS    CCT     109.470    3.000
 X12      HCSA   CCS    CCT     109.470    3.000
 X12      CCS    CCT    HCT     109.470    3.000
 X12      CCS    CCT    HCTA    109.470    3.000
 X12      CCS    CCT    NCU     112.000    3.000
 X12      HCT    CCT    HCTA    107.900    3.000
 X12      HCT    CCT    NCU     109.470    3.000
 X12      HCTA   CCT    NCU     109.470    3.000
 X12      CCT    NCU    HNCU    118.500    3.000
 X12      CCT    NCU    CC4     121.500    3.000
 X12      HNCU   NCU    CC4     120.000    3.000
 X12      NCU    CC4    NCW     120.000    3.000
 X12      NCU    CC4    NCX     120.000    3.000
 X12      NCW    CC4    NCX     120.000    3.000
 X12      CC4    NCW    HNCW    120.000    3.000
 X12      CC4    NCX    HNCC    120.000    3.000
 X12      CC4    NCX    HNCX    120.000    3.000
 X12      HNCC   NCX    HNCX    120.000    3.000
 X12      CCQ    NCP    HNCB    120.000    3.000
 X12      CCQ    NCP    HNCP    120.000    3.000
 X12      HNCB   NCP    HNCP    120.000    3.000
 X12      CC5    NCI    HNCI    120.000    3.000
 X12      CC5    NCI    CCJ     121.500    3.000
 X12      HNCI   NCI    CCJ     118.500    3.000
 X12      NCI    CCJ    HCJ     108.550    3.000
 X12      NCI    CCJ    CCK     110.000    3.000
 X12      NCI    CCJ    CCN     111.600    3.000
 X12      HCJ    CCJ    CCK     108.340    3.000
 X12      HCJ    CCJ    CCN     108.810    3.000
 X12      CCK    CCJ    CCN     109.470    3.000
 X12      CCJ    CCK    HCK     108.340    3.000
 X12      CCJ    CCK    OCL     109.470    3.000
 X12      CCJ    CCK    CCM     111.000    3.000
 X12      HCK    CCK    OCL     109.470    3.000
 X12      HCK    CCK    CCM     108.340    3.000
 X12      OCL    CCK    CCM     109.470    3.000
 X12      CCK    OCL    HOCL    109.470    3.000
 X12      CCK    CCM    HCMB    109.470    3.000
 X12      CCK    CCM    HCMA    109.470    3.000
 X12      CCK    CCM    HCM     109.470    3.000
 X12      HCMB   CCM    HCMA    109.470    3.000
 X12      HCMB   CCM    HCM     109.470    3.000
 X12      HCMA   CCM    HCM     109.470    3.000
 X12      CCJ    CCN    OCO     120.500    3.000
 X12      CCJ    CCN    NBW     116.500    3.000
 X12      OCO    CCN    NBW     123.000    3.000
 X12      CCN    NBW    HNBW    120.000    3.000
 X12      CCN    NBW    CB5     121.500    3.000
 X12      HNBW   NBW    CB5     118.500    3.000
 X12      NBW    CB5    HB5     108.550    3.000
 X12      NBW    CB5    CBY     110.000    3.000
 X12      NBW    CB5    CCG     111.600    3.000
 X12      HB5    CB5    CBY     108.340    3.000
 X12      HB5    CB5    CCG     108.810    3.000
 X12      CBY    CB5    CCG     109.470    3.000
 X12      CB5    CBY    HBY     109.470    3.000
 X12      CB5    CBY    HBYA    109.470    3.000
 X12      CB5    CBY    CBZ     109.470    3.000
 X12      HBY    CBY    HBYA    107.900    3.000
 X12      HBY    CBY    CBZ     109.470    3.000
 X12      HBYA   CBY    CBZ     109.470    3.000
 X12      CBY    CBZ    CC1     120.000    3.000
 X12      CBY    CBZ    CC6     120.000    3.000
 X12      CC1    CBZ    CC6     120.000    3.000
 X12      CBZ    CC1    HC1     120.000    3.000
 X12      CBZ    CC1    CCE     120.000    3.000
 X12      HC1    CC1    CCE     120.000    3.000
 X12      CC1    CCE    HCE     120.000    3.000
 X12      CC1    CCE    CC3     120.000    3.000
 X12      HCE    CCE    CC3     120.000    3.000
 X12      CCE    CC3    OCD     120.000    3.000
 X12      CCE    CC3    CC2     120.000    3.000
 X12      OCD    CC3    CC2     120.000    3.000
 X12      CC3    OCD    HOCD    109.470    3.000
 X12      CC3    CC2    HC2     120.000    3.000
 X12      CC3    CC2    CC6     120.000    3.000
 X12      HC2    CC2    CC6     120.000    3.000
 X12      CC2    CC6    HC6     120.000    3.000
 X12      CC2    CC6    CBZ     120.000    3.000
 X12      HC6    CC6    CBZ     120.000    3.000
 X12      CB5    CCG    OCH     120.500    3.000
 X12      CB5    CCG    NAG     116.500    3.000
 X12      OCH    CCG    NAG     123.000    3.000
 X12      CCG    NAG    HNAG    120.000    3.000
 X12      CCG    NAG    CAF     121.500    3.000
 X12      HNAG   NAG    CAF     118.500    3.000
 X12      NAG    CAF    HAF     109.470    3.000
 X12      NAG    CAF    HAFA    109.470    3.000
 X12      NAG    CAF    CAE     112.000    3.000
 X12      HAF    CAF    HAFA    107.900    3.000
 X12      HAF    CAF    CAE     109.470    3.000
 X12      HAFA   CAF    CAE     109.470    3.000
 X12      CAF    CAE    HAE     109.470    3.000
 X12      CAF    CAE    HAEA    109.470    3.000
 X12      CAF    CAE    CAD     111.000    3.000
 X12      HAE    CAE    HAEA    107.900    3.000
 X12      HAE    CAE    CAD     109.470    3.000
 X12      HAEA   CAE    CAD     109.470    3.000
 X12      CAE    CAD    HAD     109.470    3.000
 X12      CAE    CAD    HADA    109.470    3.000
 X12      CAE    CAD    CB      111.000    3.000
 X12      HAD    CAD    HADA    107.900    3.000
 X12      HAD    CAD    CB      109.470    3.000
 X12      HADA   CAD    CB      109.470    3.000
 X12      CAD    CB     HB      109.470    3.000
 X12      CAD    CB     HBE     109.470    3.000
 X12      CAD    CB     CA      111.000    3.000
 X12      HB     CB     HBE     107.900    3.000
 X12      HB     CB     CA      109.470    3.000
 X12      HBE    CB     CA      109.470    3.000
 X12      CB     CA     HA      108.340    3.000
 X12      CB     CA     N       110.000    3.000
 X12      CB     CA     C       109.470    3.000
 X12      HA     CA     N       108.550    3.000
 X12      HA     CA     C       108.810    3.000
 X12      N      CA     C       111.600    3.000
 X12      CA     N      HN      118.500    3.000
 X12      CA     N      CA4     121.500    3.000
 X12      HN     N      CA4     120.000    3.000
 X12      N      CA4    OAU     123.000    3.000
 X12      N      CA4    CAK     116.500    3.000
 X12      OAU    CA4    CAK     120.500    3.000
 X12      CA4    CAK    HAK     108.810    3.000
 X12      CA4    CAK    CAL     109.470    3.000
 X12      CA4    CAK    NAJ     111.600    3.000
 X12      HAK    CAK    CAL     108.340    3.000
 X12      HAK    CAK    NAJ     108.550    3.000
 X12      CAL    CAK    NAJ     110.000    3.000
 X12      CAK    CAL    HAL     109.470    3.000
 X12      CAK    CAL    HALA    109.470    3.000
 X12      CAK    CAL    CAM     109.470    3.000
 X12      HAL    CAL    HALA    107.900    3.000
 X12      HAL    CAL    CAM     109.470    3.000
 X12      HALA   CAL    CAM     109.470    3.000
 X12      CAL    CAM    CA3     120.000    3.000
 X12      CAL    CAM    CAN     120.000    3.000
 X12      CA3    CAM    CAN     120.000    3.000
 X12      CAM    CA3    HA3     120.000    3.000
 X12      CAM    CA3    CA2     120.000    3.000
 X12      HA3    CA3    CA2     120.000    3.000
 X12      CA3    CA2    HA2     120.000    3.000
 X12      CA3    CA2    CA1     120.000    3.000
 X12      HA2    CA2    CA1     120.000    3.000
 X12      CA2    CA1    OAQ     120.000    3.000
 X12      CA2    CA1    CAO     120.000    3.000
 X12      OAQ    CA1    CAO     120.000    3.000
 X12      CA1    OAQ    HOAQ    109.470    3.000
 X12      CA1    CAO    HAO     120.000    3.000
 X12      CA1    CAO    CAN     120.000    3.000
 X12      HAO    CAO    CAN     120.000    3.000
 X12      CAO    CAN    HAN     120.000    3.000
 X12      CAO    CAN    CAM     120.000    3.000
 X12      HAN    CAN    CAM     120.000    3.000
 X12      CAK    NAJ    HNAJ    118.500    3.000
 X12      CAK    NAJ    CB4     121.500    3.000
 X12      HNAJ   NAJ    CB4     120.000    3.000
 X12      NAJ    CB4    OBB     123.000    3.000
 X12      NAJ    CB4    CAW     116.500    3.000
 X12      OBB    CB4    CAW     120.500    3.000
 X12      CB4    CAW    HAW     108.810    3.000
 X12      CB4    CAW    CAX     109.470    3.000
 X12      CB4    CAW    NAV     111.600    3.000
 X12      HAW    CAW    CAX     108.340    3.000
 X12      HAW    CAW    NAV     108.550    3.000
 X12      CAX    CAW    NAV     110.000    3.000
 X12      CAW    CAX    HAX     108.340    3.000
 X12      CAW    CAX    OAY     109.470    3.000
 X12      CAW    CAX    CA5     111.000    3.000
 X12      HAX    CAX    OAY     109.470    3.000
 X12      HAX    CAX    CA5     108.340    3.000
 X12      OAY    CAX    CA5     109.470    3.000
 X12      CAX    OAY    HOAY    109.470    3.000
 X12      CAX    CA5    HA5B    109.470    3.000
 X12      CAX    CA5    HA5A    109.470    3.000
 X12      CAX    CA5    HA5     109.470    3.000
 X12      HA5B   CA5    HA5A    109.470    3.000
 X12      HA5B   CA5    HA5     109.470    3.000
 X12      HA5A   CA5    HA5     109.470    3.000
 X12      CAW    NAV    HNAV    118.500    3.000
 X12      CAW    NAV    CB1     121.500    3.000
 X12      HNAV   NAV    CB1     120.000    3.000
 X12      NAV    CB1    OBM     123.000    3.000
 X12      NAV    CB1    CBD     116.500    3.000
 X12      OBM    CB1    CBD     120.500    3.000
 X12      CB1    CBD    HBD     108.810    3.000
 X12      CB1    CBD    NBC     109.470    3.000
 X12      CB1    CBD    CB3     109.470    3.000
 X12      HBD    CBD    NBC     109.470    3.000
 X12      HBD    CBD    CB3     108.340    3.000
 X12      NBC    CBD    CB3     109.470    3.000
 X12      CBD    NBC    HNBE    120.000    3.000
 X12      CBD    NBC    HNBC    120.000    3.000
 X12      HNBE   NBC    HNBC    120.000    3.000
 X12      CBD    CB3    HB3     109.470    3.000
 X12      CBD    CB3    HB3A    109.470    3.000
 X12      CBD    CB3    CBF     111.000    3.000
 X12      HB3    CB3    HB3A    107.900    3.000
 X12      HB3    CB3    CBF     109.470    3.000
 X12      HB3A   CB3    CBF     109.470    3.000
 X12      CB3    CBF    HBF     109.470    3.000
 X12      CB3    CBF    HBFA    109.470    3.000
 X12      CB3    CBF    CBG     111.000    3.000
 X12      HBF    CBF    HBFA    107.900    3.000
 X12      HBF    CBF    CBG     109.470    3.000
 X12      HBFA   CBF    CBG     109.470    3.000
 X12      CBF    CBG    HBG     109.470    3.000
 X12      CBF    CBG    HBGA    109.470    3.000
 X12      CBF    CBG    NBH     112.000    3.000
 X12      HBG    CBG    HBGA    107.900    3.000
 X12      HBG    CBG    NBH     109.470    3.000
 X12      HBGA   CBG    NBH     109.470    3.000
 X12      CBG    NBH    HNBH    118.500    3.000
 X12      CBG    NBH    CB2     121.500    3.000
 X12      HNBH   NBH    CB2     120.000    3.000
 X12      NBH    CB2    NBK     120.000    3.000
 X12      NBH    CB2    NBJ     120.000    3.000
 X12      NBK    CB2    NBJ     120.000    3.000
 X12      CB2    NBK    HNBK    120.000    3.000
 X12      CB2    NBJ    HNBB    120.000    3.000
 X12      CB2    NBJ    HNBJ    120.000    3.000
 X12      HNBB   NBJ    HNBJ    120.000    3.000
 X12      CA     C      O       120.500    3.000
 X12      CA     C      NAU     116.500    3.000
 X12      O      C      NAU     123.000    3.000
 X12      C      NAU    HNAU    120.000    3.000
 X12      C      NAU    CAT     121.500    3.000
 X12      HNAU   NAU    CAT     118.500    3.000
 X12      NAU    CAT    HAT     109.470    3.000
 X12      NAU    CAT    HATA    109.470    3.000
 X12      NAU    CAT    CAS     112.000    3.000
 X12      HAT    CAT    HATA    107.900    3.000
 X12      HAT    CAT    CAS     109.470    3.000
 X12      HATA   CAT    CAS     109.470    3.000
 X12      CAT    CAS    HAS     109.470    3.000
 X12      CAT    CAS    HASA    109.470    3.000
 X12      CAT    CAS    CAR     111.000    3.000
 X12      HAS    CAS    HASA    107.900    3.000
 X12      HAS    CAS    CAR     109.470    3.000
 X12      HASA   CAS    CAR     109.470    3.000
 X12      CAS    CAR    HAR     109.470    3.000
 X12      CAS    CAR    HARA    109.470    3.000
 X12      CAS    CAR    CAQ     111.000    3.000
 X12      HAR    CAR    HARA    107.900    3.000
 X12      HAR    CAR    CAQ     109.470    3.000
 X12      HARA   CAR    CAQ     109.470    3.000
 X12      CAR    CAQ    HAQ     109.470    3.000
 X12      CAR    CAQ    HAQA    109.470    3.000
 X12      CAR    CAQ    CAP     111.000    3.000
 X12      HAQ    CAQ    HAQA    107.900    3.000
 X12      HAQ    CAQ    CAP     109.470    3.000
 X12      HAQA   CAQ    CAP     109.470    3.000
 X12      CAQ    CAP    HAP     108.340    3.000
 X12      CAQ    CAP    CAV     109.470    3.000
 X12      CAQ    CAP    NAO     110.000    3.000
 X12      HAP    CAP    CAV     108.810    3.000
 X12      HAP    CAP    NAO     108.550    3.000
 X12      CAV    CAP    NAO     111.600    3.000
 X12      CAP    CAV    NX1     116.500    3.000
 X12      CAP    CAV    OAW     120.500    3.000
 X12      NX1    CAV    OAW     123.000    3.000
 X12      CAV    NX1    HNX1    120.000    3.000
 X12      CAV    NX1    CXA     121.500    3.000
 X12      HNX1   NX1    CXA     118.500    3.000
 X12      NX1    CXA    HXA     109.470    3.000
 X12      NX1    CXA    HXAA    109.470    3.000
 X12      NX1    CXA    CX      111.600    3.000
 X12      HXA    CXA    HXAA    107.900    3.000
 X12      HXA    CXA    CX      109.470    3.000
 X12      HXAA   CXA    CX      109.470    3.000
 X12      CXA    CX     OX      118.500    3.000
 X12      CXA    CX     OXT     118.500    3.000
 X12      OX     CX     OXT     123.000    3.000
 X12      CAP    NAO    HNAO    118.500    3.000
 X12      CAP    NAO    CBE     121.500    3.000
 X12      HNAO   NAO    CBE     120.000    3.000
 X12      NAO    CBE    OBF     123.000    3.000
 X12      NAO    CBE    CAY     116.500    3.000
 X12      OBF    CBE    CAY     120.500    3.000
 X12      CBE    CAY    HAY     108.810    3.000
 X12      CBE    CAY    NAX     111.600    3.000
 X12      CBE    CAY    CAZ     109.470    3.000
 X12      HAY    CAY    NAX     108.550    3.000
 X12      HAY    CAY    CAZ     108.340    3.000
 X12      NAX    CAY    CAZ     110.000    3.000
 X12      CAY    NAX    HNAX    118.500    3.000
 X12      CAY    NAX    CBQ     121.500    3.000
 X12      HNAX   NAX    CBQ     120.000    3.000
 X12      NAX    CBQ    OBR     123.000    3.000
 X12      NAX    CBQ    CBH     116.500    3.000
 X12      OBR    CBQ    CBH     120.500    3.000
 X12      CBQ    CBH    HBH     108.810    3.000
 X12      CBQ    CBH    CBI     109.470    3.000
 X12      CBQ    CBH    NBG     111.600    3.000
 X12      HBH    CBH    CBI     108.340    3.000
 X12      HBH    CBH    NBG     108.550    3.000
 X12      CBI    CBH    NBG     110.000    3.000
 X12      CBH    CBI    HBI     109.470    3.000
 X12      CBH    CBI    HBIA    109.470    3.000
 X12      CBH    CBI    CBJ     109.470    3.000
 X12      HBI    CBI    HBIA    107.900    3.000
 X12      HBI    CBI    CBJ     109.470    3.000
 X12      HBIA   CBI    CBJ     109.470    3.000
 X12      CBI    CBJ    CBP     120.000    3.000
 X12      CBI    CBJ    CBK     120.000    3.000
 X12      CBP    CBJ    CBK     120.000    3.000
 X12      CBJ    CBP    HBP     120.000    3.000
 X12      CBJ    CBP    CBO     120.000    3.000
 X12      HBP    CBP    CBO     120.000    3.000
 X12      CBP    CBO    HBO     120.000    3.000
 X12      CBP    CBO    CBM     120.000    3.000
 X12      HBO    CBO    CBM     120.000    3.000
 X12      CBO    CBM    OBN     120.000    3.000
 X12      CBO    CBM    CBL     120.000    3.000
 X12      OBN    CBM    CBL     120.000    3.000
 X12      CBM    OBN    HOBN    109.470    3.000
 X12      CBM    CBL    HBL     120.000    3.000
 X12      CBM    CBL    CBK     120.000    3.000
 X12      HBL    CBL    CBK     120.000    3.000
 X12      CBL    CBK    HBK     120.000    3.000
 X12      CBL    CBK    CBJ     120.000    3.000
 X12      HBK    CBK    CBJ     120.000    3.000
 X12      CBH    NBG    HNBG    118.500    3.000
 X12      CBH    NBG    CBX     121.500    3.000
 X12      HNBG   NBG    CBX     120.000    3.000
 X12      NBG    CBX    OBY     123.000    3.000
 X12      NBG    CBX    CBT     116.500    3.000
 X12      OBY    CBX    CBT     120.500    3.000
 X12      CBX    CBT    HBT     108.810    3.000
 X12      CBX    CBT    CBU     109.470    3.000
 X12      CBX    CBT    NBS     111.600    3.000
 X12      HBT    CBT    CBU     108.340    3.000
 X12      HBT    CBT    NBS     108.550    3.000
 X12      CBU    CBT    NBS     110.000    3.000
 X12      CBT    CBU    HBU     108.340    3.000
 X12      CBT    CBU    OBV     109.470    3.000
 X12      CBT    CBU    CBW     111.000    3.000
 X12      HBU    CBU    OBV     109.470    3.000
 X12      HBU    CBU    CBW     108.340    3.000
 X12      OBV    CBU    CBW     109.470    3.000
 X12      CBU    OBV    HOBV    109.470    3.000
 X12      CBU    CBW    HBWB    109.470    3.000
 X12      CBU    CBW    HBWA    109.470    3.000
 X12      CBU    CBW    HBW     109.470    3.000
 X12      HBWB   CBW    HBWA    109.470    3.000
 X12      HBWB   CBW    HBW     109.470    3.000
 X12      HBWA   CBW    HBW     109.470    3.000
 X12      CBT    NBS    HNBS    118.500    3.000
 X12      CBT    NBS    CCI     121.500    3.000
 X12      HNBS   NBS    CCI     120.000    3.000
 X12      NBS    CCI    OCJ     123.000    3.000
 X12      NBS    CCI    CCA     116.500    3.000
 X12      OCJ    CCI    CCA     120.500    3.000
 X12      CCI    CCA    HCA     108.810    3.000
 X12      CCI    CCA    NBZ     109.470    3.000
 X12      CCI    CCA    CCB     109.470    3.000
 X12      HCA    CCA    NBZ     109.470    3.000
 X12      HCA    CCA    CCB     108.340    3.000
 X12      NBZ    CCA    CCB     109.470    3.000
 X12      CCA    NBZ    HNBA    120.000    3.000
 X12      CCA    NBZ    HNBZ    120.000    3.000
 X12      HNBA   NBZ    HNBZ    120.000    3.000
 X12      CCA    CCB    HCB     109.470    3.000
 X12      CCA    CCB    HCBA    109.470    3.000
 X12      CCA    CCB    CCC     111.000    3.000
 X12      HCB    CCB    HCBA    107.900    3.000
 X12      HCB    CCB    CCC     109.470    3.000
 X12      HCBA   CCB    CCC     109.470    3.000
 X12      CCB    CCC    HCC     109.470    3.000
 X12      CCB    CCC    HCCA    109.470    3.000
 X12      CCB    CCC    CCD     111.000    3.000
 X12      HCC    CCC    HCCA    107.900    3.000
 X12      HCC    CCC    CCD     109.470    3.000
 X12      HCCA   CCC    CCD     109.470    3.000
 X12      CCC    CCD    HCD     109.470    3.000
 X12      CCC    CCD    HCDA    109.470    3.000
 X12      CCC    CCD    NCE     112.000    3.000
 X12      HCD    CCD    HCDA    107.900    3.000
 X12      HCD    CCD    NCE     109.470    3.000
 X12      HCDA   CCD    NCE     109.470    3.000
 X12      CCD    NCE    HNCE    118.500    3.000
 X12      CCD    NCE    CCF     121.500    3.000
 X12      HNCE   NCE    CCF     120.000    3.000
 X12      NCE    CCF    NCH     120.000    3.000
 X12      NCE    CCF    NCG     120.000    3.000
 X12      NCH    CCF    NCG     120.000    3.000
 X12      CCF    NCH    HNCH    120.000    3.000
 X12      CCF    NCG    HNCA    120.000    3.000
 X12      CCF    NCG    HNCG    120.000    3.000
 X12      HNCA   NCG    HNCG    120.000    3.000
 X12      CAY    CAZ    HAZ     109.470    3.000
 X12      CAY    CAZ    HAZA    109.470    3.000
 X12      CAY    CAZ    CBA     111.000    3.000
 X12      HAZ    CAZ    HAZA    107.900    3.000
 X12      HAZ    CAZ    CBA     109.470    3.000
 X12      HAZA   CAZ    CBA     109.470    3.000
 X12      CAZ    CBA    HBA     109.470    3.000
 X12      CAZ    CBA    HBAA    109.470    3.000
 X12      CAZ    CBA    CBB     111.000    3.000
 X12      HBA    CBA    HBAA    107.900    3.000
 X12      HBA    CBA    CBB     109.470    3.000
 X12      HBAA   CBA    CBB     109.470    3.000
 X12      CBA    CBB    HBB     109.470    3.000
 X12      CBA    CBB    HBBA    109.470    3.000
 X12      CBA    CBB    CBC     111.000    3.000
 X12      HBB    CBB    HBBA    107.900    3.000
 X12      HBB    CBB    CBC     109.470    3.000
 X12      HBBA   CBB    CBC     109.470    3.000
 X12      CBB    CBC    HBC     109.470    3.000
 X12      CBB    CBC    HBCA    109.470    3.000
 X12      CBB    CBC    NBD     112.000    3.000
 X12      HBC    CBC    HBCA    107.900    3.000
 X12      HBC    CBC    NBD     109.470    3.000
 X12      HBCA   CBC    NBD     109.470    3.000
 X12      CBC    NBD    HNBD    118.500    3.000
 X12      CBC    NBD    CDD     121.500    3.000
 X12      HNBD   NBD    CDD     120.000    3.000
 X12      NBD    CDD    ODE     123.000    3.000
 X12      NBD    CDD    CCU     116.500    3.000
 X12      ODE    CDD    CCU     120.500    3.000
 X12      CDD    CCU    HCU     108.810    3.000
 X12      CDD    CCU    CCV     109.470    3.000
 X12      CDD    CCU    NCT     111.600    3.000
 X12      HCU    CCU    CCV     108.340    3.000
 X12      HCU    CCU    NCT     108.550    3.000
 X12      CCV    CCU    NCT     110.000    3.000
 X12      CCU    CCV    HCV     109.470    3.000
 X12      CCU    CCV    HCVA    109.470    3.000
 X12      CCU    CCV    CCW     109.470    3.000
 X12      HCV    CCV    HCVA    107.900    3.000
 X12      HCV    CCV    CCW     109.470    3.000
 X12      HCVA   CCV    CCW     109.470    3.000
 X12      CCV    CCW    CDC     120.000    3.000
 X12      CCV    CCW    CCX     120.000    3.000
 X12      CDC    CCW    CCX     120.000    3.000
 X12      CCW    CDC    HDC     120.000    3.000
 X12      CCW    CDC    CDB     120.000    3.000
 X12      HDC    CDC    CDB     120.000    3.000
 X12      CDC    CDB    HDB     120.000    3.000
 X12      CDC    CDB    CCZ     120.000    3.000
 X12      HDB    CDB    CCZ     120.000    3.000
 X12      CDB    CCZ    ODA     120.000    3.000
 X12      CDB    CCZ    CCY     120.000    3.000
 X12      ODA    CCZ    CCY     120.000    3.000
 X12      CCZ    ODA    HODA    109.470    3.000
 X12      CCZ    CCY    HCY     120.000    3.000
 X12      CCZ    CCY    CCX     120.000    3.000
 X12      HCY    CCY    CCX     120.000    3.000
 X12      CCY    CCX    HCX     120.000    3.000
 X12      CCY    CCX    CCW     120.000    3.000
 X12      HCX    CCX    CCW     120.000    3.000
 X12      CCU    NCT    HNCT    118.500    3.000
 X12      CCU    NCT    CDK     121.500    3.000
 X12      HNCT   NCT    CDK     120.000    3.000
 X12      NCT    CDK    ODL     123.000    3.000
 X12      NCT    CDK    CDG     116.500    3.000
 X12      ODL    CDK    CDG     120.500    3.000
 X12      CDK    CDG    HDG     108.810    3.000
 X12      CDK    CDG    CDH     109.470    3.000
 X12      CDK    CDG    NDF     111.600    3.000
 X12      HDG    CDG    CDH     108.340    3.000
 X12      HDG    CDG    NDF     108.550    3.000
 X12      CDH    CDG    NDF     110.000    3.000
 X12      CDG    CDH    HDH     108.340    3.000
 X12      CDG    CDH    ODI     109.470    3.000
 X12      CDG    CDH    CDJ     111.000    3.000
 X12      HDH    CDH    ODI     109.470    3.000
 X12      HDH    CDH    CDJ     108.340    3.000
 X12      ODI    CDH    CDJ     109.470    3.000
 X12      CDH    ODI    HODI    109.470    3.000
 X12      CDH    CDJ    HDJB    109.470    3.000
 X12      CDH    CDJ    HDJA    109.470    3.000
 X12      CDH    CDJ    HDJ     109.470    3.000
 X12      HDJB   CDJ    HDJA    109.470    3.000
 X12      HDJB   CDJ    HDJ     109.470    3.000
 X12      HDJA   CDJ    HDJ     109.470    3.000
 X12      CDG    NDF    HNDF    118.500    3.000
 X12      CDG    NDF    CDV     121.500    3.000
 X12      HNDF   NDF    CDV     120.000    3.000
 X12      NDF    CDV    ODW     123.000    3.000
 X12      NDF    CDV    CDN     116.500    3.000
 X12      ODW    CDV    CDN     120.500    3.000
 X12      CDV    CDN    HDN     108.810    3.000
 X12      CDV    CDN    NDM     109.470    3.000
 X12      CDV    CDN    CDO     109.470    3.000
 X12      HDN    CDN    NDM     109.470    3.000
 X12      HDN    CDN    CDO     108.340    3.000
 X12      NDM    CDN    CDO     109.470    3.000
 X12      CDN    NDM    HNDA    120.000    3.000
 X12      CDN    NDM    HNDM    120.000    3.000
 X12      HNDA   NDM    HNDM    120.000    3.000
 X12      CDN    CDO    HDO     109.470    3.000
 X12      CDN    CDO    HDOA    109.470    3.000
 X12      CDN    CDO    CDP     111.000    3.000
 X12      HDO    CDO    HDOA    107.900    3.000
 X12      HDO    CDO    CDP     109.470    3.000
 X12      HDOA   CDO    CDP     109.470    3.000
 X12      CDO    CDP    HDP     109.470    3.000
 X12      CDO    CDP    HDPA    109.470    3.000
 X12      CDO    CDP    CDQ     111.000    3.000
 X12      HDP    CDP    HDPA    107.900    3.000
 X12      HDP    CDP    CDQ     109.470    3.000
 X12      HDPA   CDP    CDQ     109.470    3.000
 X12      CDP    CDQ    HDQ     109.470    3.000
 X12      CDP    CDQ    HDQA    109.470    3.000
 X12      CDP    CDQ    NDR     112.000    3.000
 X12      HDQ    CDQ    HDQA    107.900    3.000
 X12      HDQ    CDQ    NDR     109.470    3.000
 X12      HDQA   CDQ    NDR     109.470    3.000
 X12      CDQ    NDR    HNDR    118.500    3.000
 X12      CDQ    NDR    CDS     121.500    3.000
 X12      HNDR   NDR    CDS     120.000    3.000
 X12      NDR    CDS    NDU     120.000    3.000
 X12      NDR    CDS    NDT     120.000    3.000
 X12      NDU    CDS    NDT     120.000    3.000
 X12      CDS    NDU    HNDU    120.000    3.000
 X12      CDS    NDT    HNDB    120.000    3.000
 X12      CDS    NDT    HNDT    120.000    3.000
 X12      HNDB   NDT    HNDT    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
 X12      var_1    OCZ    CC5    CCQ    NCP       20.024   20.000   3
 X12      var_2    CC5    CCQ    CCR    CCS     -175.005   20.000   3
 X12      var_3    CCQ    CCR    CCS    CCT     -179.968   20.000   3
 X12      var_4    CCR    CCS    CCT    NCU      179.996   20.000   3
 X12      var_5    CCS    CCT    NCU    CC4      179.975   20.000   3
 X12      CONST_1  CCT    NCU    CC4    NCX      180.000    0.000   0
 X12      CONST_2  NCU    CC4    NCW    HNCW       0.000    0.000   0
 X12      CONST_3  NCU    CC4    NCX    HNCX       0.000    0.000   0
 X12      var_6    CC5    CCQ    NCP    HNCP     -60.011   20.000   1
 X12      CONST_4  OCZ    CC5    NCI    CCJ        0.000    0.000   0
 X12      var_7    CC5    NCI    CCJ    CCN      155.006   20.000   3
 X12      var_8    NCI    CCJ    CCK    CCM       60.066   20.000   3
 X12      var_9    CCJ    CCK    OCL    HOCL     -59.973   20.000   1
 X12      var_10   CCJ    CCK    CCM    HCM       59.956   20.000   3
 X12      var_11   NCI    CCJ    CCN    NBW      179.954   20.000   3
 X12      CONST_5  CCJ    CCN    NBW    CB5      180.000    0.000   0
 X12      var_12   CCN    NBW    CB5    CCG      155.005   20.000   3
 X12      var_13   NBW    CB5    CBY    CBZ       64.994   20.000   3
 X12      var_14   CB5    CBY    CBZ    CC1      -90.261   20.000   2
 X12      CONST_6  CBY    CBZ    CC6    CC2      180.000    0.000   0
 X12      CONST_7  CBY    CBZ    CC1    CCE      180.000    0.000   0
 X12      CONST_8  CBZ    CC1    CCE    CC3        0.000    0.000   0
 X12      CONST_9  CC1    CCE    CC3    CC2        0.000    0.000   0
 X12      var_15   CCE    CC3    OCD    HOCD     -90.003   20.000   1
 X12      CONST_10 CCE    CC3    CC2    CC6        0.000    0.000   0
 X12      CONST_11 CC3    CC2    CC6    CBZ        0.000    0.000   0
 X12      var_16   NBW    CB5    CCG    NAG     -179.939   20.000   3
 X12      CONST_12 CB5    CCG    NAG    CAF      180.000    0.000   0
 X12      var_17   CCG    NAG    CAF    CAE      179.940   20.000   3
 X12      var_18   NAG    CAF    CAE    CAD      179.994   20.000   3
 X12      var_19   CAF    CAE    CAD    CB      -179.965   20.000   3
 X12      var_20   CAE    CAD    CB     CA      -179.987   20.000   3
 X12      var_21   CAD    CB     CA     C        175.004   20.000   3
 X12      var_22   CB     CA     N      CA4      -60.032   20.000   3
 X12      CONST_13 CA     N      CA4    CAK      180.000    0.000   0
 X12      var_23   N      CA4    CAK    NAJ     -179.978   20.000   3
 X12      var_24   CA4    CAK    CAL    CAM     -175.005   20.000   3
 X12      var_25   CAK    CAL    CAM    CA3      -90.315   20.000   2
 X12      CONST_14 CAL    CAM    CAN    CAO      180.000    0.000   0
 X12      CONST_15 CAL    CAM    CA3    CA2      180.000    0.000   0
 X12      CONST_16 CAM    CA3    CA2    CA1        0.000    0.000   0
 X12      CONST_17 CA3    CA2    CA1    CAO        0.000    0.000   0
 X12      var_26   CA2    CA1    OAQ    HOAQ     -90.095   20.000   1
 X12      CONST_18 CA2    CA1    CAO    CAN        0.000    0.000   0
 X12      CONST_19 CA1    CAO    CAN    CAM        0.000    0.000   0
 X12      var_27   CA4    CAK    NAJ    CB4       84.988   20.000   3
 X12      CONST_20 CAK    NAJ    CB4    CAW      180.000    0.000   0
 X12      var_28   NAJ    CB4    CAW    NAV     -156.874   20.000   3
 X12      var_29   CB4    CAW    CAX    CA5     -177.895   20.000   3
 X12      var_30   CAW    CAX    OAY    HOAY     179.968   20.000   1
 X12      var_31   CAW    CAX    CA5    HA5       53.399   20.000   3
 X12      var_32   CB4    CAW    NAV    CB1      155.024   20.000   3
 X12      CONST_21 CAW    NAV    CB1    CBD      180.000    0.000   0
 X12      var_33   NAV    CB1    CBD    CB3       80.010   20.000   3
 X12      var_34   CB1    CBD    NBC    HNBC     -60.020   20.000   1
 X12      var_35   CB1    CBD    CB3    CBF     -174.980   20.000   3
 X12      var_36   CBD    CB3    CBF    CBG      180.000   20.000   3
 X12      var_37   CB3    CBF    CBG    NBH      179.991   20.000   3
 X12      var_38   CBF    CBG    NBH    CB2     -179.995   20.000   3
 X12      CONST_22 CBG    NBH    CB2    NBJ        0.000    0.000   0
 X12      CONST_23 NBH    CB2    NBK    HNBK       0.000    0.000   0
 X12      CONST_24 NBH    CB2    NBJ    HNBJ     180.000    0.000   0
 X12      var_39   CB     CA     C      NAU      -80.000   20.000   3
 X12      CONST_25 CA     C      NAU    CAT      180.000    0.000   0
 X12      var_40   C      NAU    CAT    CAS      179.998   20.000   3
 X12      var_41   NAU    CAT    CAS    CAR      179.998   20.000   3
 X12      var_42   CAT    CAS    CAR    CAQ     -179.987   20.000   3
 X12      var_43   CAS    CAR    CAQ    CAP      180.000   20.000   3
 X12      var_44   CAR    CAQ    CAP    NAO      -64.996   20.000   3
 X12      var_45   CAQ    CAP    CAV    OAW      119.999   20.000   3
 X12      CONST_26 CAP    CAV    NX1    CXA      180.000    0.000   0
 X12      var_46   CAV    NX1    CXA    CX       179.995   20.000   3
 X12      var_47   NX1    CXA    CX     OXT       -0.010   20.000   3
 X12      var_48   CAQ    CAP    NAO    CBE      154.997   20.000   3
 X12      CONST_27 CAP    NAO    CBE    CAY      180.000    0.000   0
 X12      var_49   NAO    CBE    CAY    CAZ      -79.999   20.000   3
 X12      var_50   CBE    CAY    NAX    CBQ       59.998   20.000   3
 X12      CONST_28 CAY    NAX    CBQ    CBH      180.000    0.000   0
 X12      var_51   NAX    CBQ    CBH    NBG      179.996   20.000   3
 X12      var_52   CBQ    CBH    CBI    CBJ     -174.954   20.000   3
 X12      var_53   CBH    CBI    CBJ    CBP      -90.330   20.000   2
 X12      CONST_29 CBI    CBJ    CBK    CBL      180.000    0.000   0
 X12      CONST_30 CBI    CBJ    CBP    CBO      180.000    0.000   0
 X12      CONST_31 CBJ    CBP    CBO    CBM        0.000    0.000   0
 X12      CONST_32 CBP    CBO    CBM    CBL        0.000    0.000   0
 X12      var_54   CBO    CBM    OBN    HOBN     -89.948   20.000   1
 X12      CONST_33 CBO    CBM    CBL    CBK        0.000    0.000   0
 X12      CONST_34 CBM    CBL    CBK    CBJ        0.000    0.000   0
 X12      var_55   CBQ    CBH    NBG    CBX       84.987   20.000   3
 X12      CONST_35 CBH    NBG    CBX    CBT      180.000    0.000   0
 X12      var_56   NBG    CBX    CBT    NBS     -161.765   20.000   3
 X12      var_57   CBX    CBT    CBU    CBW       63.495   20.000   3
 X12      var_58   CBT    CBU    OBV    HOBV      65.920   20.000   1
 X12      var_59   CBT    CBU    CBW    HBW       60.031   20.000   3
 X12      var_60   CBX    CBT    NBS    CCI      155.016   20.000   3
 X12      CONST_36 CBT    NBS    CCI    CCA      180.000    0.000   0
 X12      var_61   NBS    CCI    CCA    CCB       79.993   20.000   3
 X12      var_62   CCI    CCA    NBZ    HNBZ     -59.992   20.000   1
 X12      var_63   CCI    CCA    CCB    CCC     -174.977   20.000   3
 X12      var_64   CCA    CCB    CCC    CCD      180.000   20.000   3
 X12      var_65   CCB    CCC    CCD    NCE      179.962   20.000   3
 X12      var_66   CCC    CCD    NCE    CCF      179.978   20.000   3
 X12      CONST_37 CCD    NCE    CCF    NCG      180.000    0.000   0
 X12      CONST_38 NCE    CCF    NCH    HNCH       0.000    0.000   0
 X12      CONST_39 NCE    CCF    NCG    HNCG     180.000    0.000   0
 X12      var_67   CBE    CAY    CAZ    CBA      175.003   20.000   3
 X12      var_68   CAY    CAZ    CBA    CBB      179.977   20.000   3
 X12      var_69   CAZ    CBA    CBB    CBC      179.963   20.000   3
 X12      var_70   CBA    CBB    CBC    NBD     -179.968   20.000   3
 X12      var_71   CBB    CBC    NBD    CDD     -179.949   20.000   3
 X12      CONST_40 CBC    NBD    CDD    CCU      180.000    0.000   0
 X12      var_72   NBD    CDD    CCU    NCT     -179.979   20.000   3
 X12      var_73   CDD    CCU    CCV    CCW     -174.975   20.000   3
 X12      var_74   CCU    CCV    CCW    CDC      -90.271   20.000   2
 X12      CONST_41 CCV    CCW    CCX    CCY      180.000    0.000   0
 X12      CONST_42 CCV    CCW    CDC    CDB      180.000    0.000   0
 X12      CONST_43 CCW    CDC    CDB    CCZ        0.000    0.000   0
 X12      CONST_44 CDC    CDB    CCZ    CCY        0.000    0.000   0
 X12      var_75   CDB    CCZ    ODA    HODA     -89.955   20.000   1
 X12      CONST_45 CDB    CCZ    CCY    CCX        0.000    0.000   0
 X12      CONST_46 CCZ    CCY    CCX    CCW        0.000    0.000   0
 X12      var_76   CDD    CCU    NCT    CDK      154.981   20.000   3
 X12      CONST_47 CCU    NCT    CDK    CDG      180.000    0.000   0
 X12      var_77   NCT    CDK    CDG    NDF     -179.993   20.000   3
 X12      var_78   CDK    CDG    CDH    CDJ     -180.000   20.000   3
 X12      var_79   CDG    CDH    ODI    HODI     -60.002   20.000   1
 X12      var_80   CDG    CDH    CDJ    HDJ       60.083   20.000   3
 X12      var_81   CDK    CDG    NDF    CDV      154.994   20.000   3
 X12      CONST_48 CDG    NDF    CDV    CDN      180.000    0.000   0
 X12      var_82   NDF    CDV    CDN    CDO       80.004   20.000   3
 X12      var_83   CDV    CDN    NDM    HNDM     -59.962   20.000   1
 X12      var_84   CDV    CDN    CDO    CDP     -174.975   20.000   3
 X12      var_85   CDN    CDO    CDP    CDQ     -179.977   20.000   3
 X12      var_86   CDO    CDP    CDQ    NDR      179.983   20.000   3
 X12      var_87   CDP    CDQ    NDR    CDS      179.944   20.000   3
 X12      CONST_49 CDQ    NDR    CDS    NDT      180.000    0.000   0
 X12      CONST_50 NDR    CDS    NDU    HNDU       0.000    0.000   0
 X12      CONST_51 NDR    CDS    NDT    HNDT       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
 X12      chir_01  CCA    CCB    NBZ    CCI       negativ
 X12      chir_02  CBT    NBS    CBU    CBX       positiv
 X12      chir_03  CBU    CBT    CBW    OBV       negativ
 X12      chir_04  CBH    NBG    CBI    CBQ       positiv
 X12      chir_05  CAY    NAX    CBE    CAZ       positiv
 X12      chir_06  CAP    NAO    CAV    CAQ       positiv
 X12      chir_07  CCU    CDD    CCV    NCT       negativ
 X12      chir_08  CDG    CDK    CDH    NDF       negativ
 X12      chir_09  CDH    CDG    CDJ    ODI       negativ
 X12      chir_10  CDN    CDV    NDM    CDO       positiv
 X12      chir_11  CBD    CB3    NBC    CB1       negativ
 X12      chir_12  CAW    NAV    CAX    CB4       positiv
 X12      chir_13  CAX    CAW    CA5    OAY       negativ
 X12      chir_14  CAK    NAJ    CAL    CA4       positiv
 X12      chir_15  CA     N      C      CB        positiv
 X12      chir_16  CB5    CCG    CBY    NBW       negativ
 X12      chir_17  CCJ    CCN    CCK    NCI       negativ
 X12      chir_18  CCK    CCJ    CCM    OCL       negativ
 X12      chir_19  CCQ    CC5    NCP    CCR       positiv
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
 X12      plan-1    NCG       0.020
 X12      plan-1    CCF       0.020
 X12      plan-1    HNCG      0.020
 X12      plan-1    HNCA      0.020
 X12      plan-2    CCF       0.020
 X12      plan-2    NCG       0.020
 X12      plan-2    NCH       0.020
 X12      plan-2    NCE       0.020
 X12      plan-2    HNCH      0.020
 X12      plan-2    HNCA      0.020
 X12      plan-2    HNCG      0.020
 X12      plan-2    HNCE      0.020
 X12      plan-3    NCE       0.020
 X12      plan-3    CCF       0.020
 X12      plan-3    CCD       0.020
 X12      plan-3    HNCE      0.020
 X12      plan-4    NBZ       0.020
 X12      plan-4    CCA       0.020
 X12      plan-4    HNBZ      0.020
 X12      plan-4    HNBA      0.020
 X12      plan-5    CCI       0.020
 X12      plan-5    CCA       0.020
 X12      plan-5    OCJ       0.020
 X12      plan-5    NBS       0.020
 X12      plan-5    HNBS      0.020
 X12      plan-6    NBS       0.020
 X12      plan-6    CCI       0.020
 X12      plan-6    CBT       0.020
 X12      plan-6    HNBS      0.020
 X12      plan-7    CBX       0.020
 X12      plan-7    CBT       0.020
 X12      plan-7    OBY       0.020
 X12      plan-7    NBG       0.020
 X12      plan-7    HNBG      0.020
 X12      plan-8    NBG       0.020
 X12      plan-8    CBX       0.020
 X12      plan-8    CBH       0.020
 X12      plan-8    HNBG      0.020
 X12      plan-9    CBJ       0.020
 X12      plan-9    CBI       0.020
 X12      plan-9    CBK       0.020
 X12      plan-9    CBP       0.020
 X12      plan-9    CBL       0.020
 X12      plan-9    CBM       0.020
 X12      plan-9    CBO       0.020
 X12      plan-9    HBK       0.020
 X12      plan-9    HBL       0.020
 X12      plan-9    OBN       0.020
 X12      plan-9    HBO       0.020
 X12      plan-9    HBP       0.020
 X12      plan-10   CBQ       0.020
 X12      plan-10   CBH       0.020
 X12      plan-10   OBR       0.020
 X12      plan-10   NAX       0.020
 X12      plan-10   HNAX      0.020
 X12      plan-11   NAX       0.020
 X12      plan-11   CBQ       0.020
 X12      plan-11   CAY       0.020
 X12      plan-11   HNAX      0.020
 X12      plan-12   CBE       0.020
 X12      plan-12   CAY       0.020
 X12      plan-12   OBF       0.020
 X12      plan-12   NAO       0.020
 X12      plan-12   HNAO      0.020
 X12      plan-13   NAO       0.020
 X12      plan-13   CBE       0.020
 X12      plan-13   CAP       0.020
 X12      plan-13   HNAO      0.020
 X12      plan-14   CAV       0.020
 X12      plan-14   CAP       0.020
 X12      plan-14   OAW       0.020
 X12      plan-14   NX1       0.020
 X12      plan-14   HNX1      0.020
 X12      plan-15   NX1       0.020
 X12      plan-15   CAV       0.020
 X12      plan-15   CXA       0.020
 X12      plan-15   HNX1      0.020
 X12      plan-16   CX        0.020
 X12      plan-16   CXA       0.020
 X12      plan-16   OXT       0.020
 X12      plan-16   OX        0.020
 X12      plan-17   NAU       0.020
 X12      plan-17   CAT       0.020
 X12      plan-17   C         0.020
 X12      plan-17   HNAU      0.020
 X12      plan-18   NBD       0.020
 X12      plan-18   CBC       0.020
 X12      plan-18   CDD       0.020
 X12      plan-18   HNBD      0.020
 X12      plan-19   CDD       0.020
 X12      plan-19   NBD       0.020
 X12      plan-19   ODE       0.020
 X12      plan-19   CCU       0.020
 X12      plan-19   HNBD      0.020
 X12      plan-20   CCW       0.020
 X12      plan-20   CCV       0.020
 X12      plan-20   CCX       0.020
 X12      plan-20   CDC       0.020
 X12      plan-20   CCY       0.020
 X12      plan-20   CCZ       0.020
 X12      plan-20   CDB       0.020
 X12      plan-20   HCX       0.020
 X12      plan-20   HCY       0.020
 X12      plan-20   ODA       0.020
 X12      plan-20   HDB       0.020
 X12      plan-20   HDC       0.020
 X12      plan-21   NCT       0.020
 X12      plan-21   CCU       0.020
 X12      plan-21   CDK       0.020
 X12      plan-21   HNCT      0.020
 X12      plan-22   CDK       0.020
 X12      plan-22   NCT       0.020
 X12      plan-22   ODL       0.020
 X12      plan-22   CDG       0.020
 X12      plan-22   HNCT      0.020
 X12      plan-23   NDF       0.020
 X12      plan-23   CDG       0.020
 X12      plan-23   CDV       0.020
 X12      plan-23   HNDF      0.020
 X12      plan-24   CDV       0.020
 X12      plan-24   NDF       0.020
 X12      plan-24   ODW       0.020
 X12      plan-24   CDN       0.020
 X12      plan-24   HNDF      0.020
 X12      plan-25   NDM       0.020
 X12      plan-25   CDN       0.020
 X12      plan-25   HNDM      0.020
 X12      plan-25   HNDA      0.020
 X12      plan-26   NDR       0.020
 X12      plan-26   CDQ       0.020
 X12      plan-26   CDS       0.020
 X12      plan-26   HNDR      0.020
 X12      plan-27   CDS       0.020
 X12      plan-27   NDR       0.020
 X12      plan-27   NDT       0.020
 X12      plan-27   NDU       0.020
 X12      plan-27   HNDU      0.020
 X12      plan-27   HNDR      0.020
 X12      plan-27   HNDB      0.020
 X12      plan-27   HNDT      0.020
 X12      plan-28   NDT       0.020
 X12      plan-28   CDS       0.020
 X12      plan-28   HNDT      0.020
 X12      plan-28   HNDB      0.020
 X12      plan-29   NBJ       0.020
 X12      plan-29   CB2       0.020
 X12      plan-29   HNBJ      0.020
 X12      plan-29   HNBB      0.020
 X12      plan-30   CB2       0.020
 X12      plan-30   NBJ       0.020
 X12      plan-30   NBK       0.020
 X12      plan-30   NBH       0.020
 X12      plan-30   HNBK      0.020
 X12      plan-30   HNBB      0.020
 X12      plan-30   HNBJ      0.020
 X12      plan-30   HNBH      0.020
 X12      plan-31   NBH       0.020
 X12      plan-31   CB2       0.020
 X12      plan-31   CBG       0.020
 X12      plan-31   HNBH      0.020
 X12      plan-32   NBC       0.020
 X12      plan-32   CBD       0.020
 X12      plan-32   HNBC      0.020
 X12      plan-32   HNBE      0.020
 X12      plan-33   CB1       0.020
 X12      plan-33   CBD       0.020
 X12      plan-33   OBM       0.020
 X12      plan-33   NAV       0.020
 X12      plan-33   HNAV      0.020
 X12      plan-34   NAV       0.020
 X12      plan-34   CB1       0.020
 X12      plan-34   CAW       0.020
 X12      plan-34   HNAV      0.020
 X12      plan-35   CB4       0.020
 X12      plan-35   CAW       0.020
 X12      plan-35   OBB       0.020
 X12      plan-35   NAJ       0.020
 X12      plan-35   HNAJ      0.020
 X12      plan-36   NAJ       0.020
 X12      plan-36   CB4       0.020
 X12      plan-36   CAK       0.020
 X12      plan-36   HNAJ      0.020
 X12      plan-37   CAM       0.020
 X12      plan-37   CAL       0.020
 X12      plan-37   CAN       0.020
 X12      plan-37   CA3       0.020
 X12      plan-37   CAO       0.020
 X12      plan-37   CA1       0.020
 X12      plan-37   CA2       0.020
 X12      plan-37   HAN       0.020
 X12      plan-37   HAO       0.020
 X12      plan-37   OAQ       0.020
 X12      plan-37   HA2       0.020
 X12      plan-37   HA3       0.020
 X12      plan-38   CA4       0.020
 X12      plan-38   CAK       0.020
 X12      plan-38   OAU       0.020
 X12      plan-38   N         0.020
 X12      plan-38   HN        0.020
 X12      plan-39   N         0.020
 X12      plan-39   CA4       0.020
 X12      plan-39   CA        0.020
 X12      plan-39   HN        0.020
 X12      plan-40   C         0.020
 X12      plan-40   NAU       0.020
 X12      plan-40   CA        0.020
 X12      plan-40   O         0.020
 X12      plan-40   HNAU      0.020
 X12      plan-41   NAG       0.020
 X12      plan-41   CAF       0.020
 X12      plan-41   CCG       0.020
 X12      plan-41   HNAG      0.020
 X12      plan-42   CCG       0.020
 X12      plan-42   NAG       0.020
 X12      plan-42   OCH       0.020
 X12      plan-42   CB5       0.020
 X12      plan-42   HNAG      0.020
 X12      plan-43   CBZ       0.020
 X12      plan-43   CBY       0.020
 X12      plan-43   CC6       0.020
 X12      plan-43   CC1       0.020
 X12      plan-43   CC2       0.020
 X12      plan-43   CC3       0.020
 X12      plan-43   CCE       0.020
 X12      plan-43   HC6       0.020
 X12      plan-43   HC2       0.020
 X12      plan-43   OCD       0.020
 X12      plan-43   HCE       0.020
 X12      plan-43   HC1       0.020
 X12      plan-44   NBW       0.020
 X12      plan-44   CB5       0.020
 X12      plan-44   CCN       0.020
 X12      plan-44   HNBW      0.020
 X12      plan-45   CCN       0.020
 X12      plan-45   NBW       0.020
 X12      plan-45   OCO       0.020
 X12      plan-45   CCJ       0.020
 X12      plan-45   HNBW      0.020
 X12      plan-46   NCI       0.020
 X12      plan-46   CCJ       0.020
 X12      plan-46   CC5       0.020
 X12      plan-46   HNCI      0.020
 X12      plan-47   CC5       0.020
 X12      plan-47   NCI       0.020
 X12      plan-47   OCZ       0.020
 X12      plan-47   CCQ       0.020
 X12      plan-47   HNCI      0.020
 X12      plan-48   NCP       0.020
 X12      plan-48   CCQ       0.020
 X12      plan-48   HNCP      0.020
 X12      plan-48   HNCB      0.020
 X12      plan-49   NCU       0.020
 X12      plan-49   CCT       0.020
 X12      plan-49   CC4       0.020
 X12      plan-49   HNCU      0.020
 X12      plan-50   CC4       0.020
 X12      plan-50   NCU       0.020
 X12      plan-50   NCX       0.020
 X12      plan-50   NCW       0.020
 X12      plan-50   HNCW      0.020
 X12      plan-50   HNCU      0.020
 X12      plan-50   HNCC      0.020
 X12      plan-50   HNCX      0.020
 X12      plan-51   NCX       0.020
 X12      plan-51   CC4       0.020
 X12      plan-51   HNCX      0.020
 X12      plan-51   HNCC      0.020
# ------------------------------------------------------