# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Aug  6 08:35:51 2022
#   Inital geometry file: a 241 line input string
#   Ligand name: [1-(trifluoromethyl)cyclopropyl]methyl {(2R,4S,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-[(1-methylcyclopropane-1-sulfonyl)carbamoyl]-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl}carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc2nc(C)c(O[C@@H]3C[C@@H]4N(C3)C(=O)[C@H](CCCCC\C=C/[C@@H]5C[C@]5(NC4=O)C(=O)N[S](=O)(=O)C6(C)CC6)NC(=O)OCC7(CC7)C(F)(F)F)nc2c1
#
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
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 ZJY  ZJY  "[1-(trifluoromethyl)cyclopropyl]methyl {(2R,4S,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-[(1-methylcyclopropane-1-sulfonyl)carbamoyl]-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl}carbamate"  ligand  104  57  .  2022-08-11  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ZJY
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 ZJY  C10   C  C     0   0.564  -16.1176  -20.3488  15.8101
 ZJY  C17   C  CH2   0  -0.209  -19.5526  -17.4747  13.3780
 ZJY  C21   C  CR6   0   0.468  -13.6082  -15.8187  16.2634
 ZJY  C24   C  CR66  0   0.180  -12.2976  -13.5483  15.8130
 ZJY  C26   C  CR6   0   0.135  -14.0716  -14.8855  15.2691
 ZJY  C28   C  CR6   0   0.390  -10.0042  -13.0475  17.3348
 ZJY  C01   C  CH1   0  -0.175  -13.7961  -19.6918  15.7637
 ZJY  C02   C  CH2   0  -0.512  -12.9431  -18.8472  16.7165
 ZJY  C03   C  CH1   0  -0.040  -13.9584  -17.9083  17.3507
 ZJY  C04   C  CH2   0  -0.282  -15.1633  -18.8054  17.5520
 ZJY  C06   C  C     0   0.564  -13.2938  -21.1241  15.6600
 ZJY  C09   C  CT    0   0.047  -12.4730  -22.8657  14.2370
 ZJY  C11   C  CH1   0  -0.144  -17.4708  -20.4237  16.5237
 ZJY  C18   C  CH2   0  -0.484  -17.7156  -21.8684  16.9656
 ZJY  C19   C  CH2   0  -0.462  -16.7419  -22.3377  18.0428
 ZJY  C23   C  CR66  0   0.277  -11.8555  -14.4779  16.7731
 ZJY  C27   C  CR16  0  -0.458  -10.7004  -14.2204  17.5330
 ZJY  C29   C  CR16  0  -0.335  -10.4466  -12.1109  16.3690
 ZJY  C30   C  CR16  0  -0.293  -11.5660  -12.3589  15.6266
 ZJY  C32   C  CH3   0  -0.438   -8.4028  -13.5777  18.9954
 ZJY  C33   C  CH3   0  -0.731  -15.2942  -15.1766  14.4649
 ZJY  C34   C  C     0   0.615  -11.2430  -23.4112  14.8841
 ZJY  C40   C  CT    0  -0.291   -8.4642  -21.2326  16.6649
 ZJY  C41   C  CH2   0  -0.459   -6.9959  -20.9386  16.5612
 ZJY  C42   C  CH2   0  -0.465   -7.9428  -20.3217  15.5898
 ZJY  C43   C  CH3   0  -0.653   -9.2710  -20.6938  17.8188
 ZJY  C44   C  CH1   0  -0.286  -13.7022  -23.7597  14.0558
 ZJY  C45   C  C1    0  -0.196  -13.8432  -25.1273  14.5939
 ZJY  C46   C  C1    0  -0.204  -14.8039  -25.5137  15.4358
 ZJY  C47   C  CH2   0  -0.500  -15.8644  -24.6667  16.0681
 ZJY  C48   C  CH2   0  -0.426  -15.7530  -24.6731  17.5948
 ZJY  C49   C  CH2   0  -0.478  -12.8382  -23.4285  12.8910
 ZJY  C50   C  CH2   0  -0.431  -16.8108  -23.8454  18.3246
 ZJY  C51   C  CT    0  -0.306  -19.2602  -17.7880  11.9312
 ZJY  C52   C  CH2   0  -0.477  -20.0156  -16.9792  10.9147
 ZJY  C53   C  CH2   0  -0.470  -20.3561  -18.4170  11.1218
 ZJY  C54   C  CT    0   1.054  -17.8495  -18.1741  11.6127
 ZJY  F55   F  F     0  -0.306  -17.6421  -18.3521  10.3019
 ZJY  F56   F  F     0  -0.314  -17.4945  -19.3239  12.2092
 ZJY  F57   F  F     0  -0.311  -16.9686  -17.2471  12.0189
 ZJY  N05   N  NT    0  -0.470  -15.1095  -19.6830  16.3915
 ZJY  N08   N  NH1   0  -0.689  -12.7473  -21.4881  14.4769
 ZJY  N13   N  NH1   0  -0.675  -18.5149  -20.0210  15.6109
 ZJY  N22   N  N     0  -0.469  -12.5464  -15.6294  16.9741
 ZJY  N25   N  N     0  -0.396  -13.4095  -13.7872  15.0733
 ZJY  N35   N  NC1   0  -0.839  -10.4067  -22.4533  15.3929
 ZJY  O07   O  O     0  -0.448  -13.3466  -21.8850  16.6070
 ZJY  O12   O  O     0  -0.487  -15.9539  -20.9444  14.7535
 ZJY  O15   O  O2    0  -0.482  -19.5100  -18.6474  14.1867
 ZJY  O16   O  O     0  -0.507  -17.6071  -17.9931  15.2209
 ZJY  O20   O  O2    0  -0.472  -14.3610  -16.9032  16.4185
 ZJY  O31   O  O2    0  -0.462   -8.8971  -12.6971  18.0052
 ZJY  O36   O  O     0  -0.438  -10.9758  -24.5910  14.9410
 ZJY  O38   O  OS    0  -0.639   -8.0215  -23.3596  15.1420
 ZJY  O39   O  OS    0  -0.636   -9.2400  -23.6771  17.2972
 ZJY  S37   S  S     0   1.419   -8.9472  -22.8514  16.1399
 ZJY  H172  H  HCH2  0   0.267  -18.8858  -16.7051  13.7665
 ZJY  H171  H  HCH2  0   0.262  -20.5710  -17.0922  13.4470
 ZJY  H011  H  HCH1  0   0.288  -13.8455  -19.2274  14.7740
 ZJY  H022  H  HCH2  0   0.282  -12.5128  -19.4688  17.5043
 ZJY  H021  H  HCH2  0   0.287  -12.1270  -18.3357  16.2094
 ZJY  H031  H  HCH1  0   0.288  -13.6111  -17.4556  18.2796
 ZJY  H041  H  HCH2  0   0.278  -16.0906  -18.2379  17.5922
 ZJY  H042  H  HCH2  0   0.267  -15.0577  -19.3649  18.4847
 ZJY  H111  H  HCH1  0   0.274  -17.4923  -19.7841  17.4095
 ZJY  H181  H  HCH2  0   0.256  -18.7358  -21.9379  17.3541
 ZJY  H182  H  HCH2  0   0.247  -17.6744  -22.5141  16.0855
 ZJY  H192  H  HCH2  0   0.242  -15.7142  -22.0785  17.7745
 ZJY  H191  H  HCH2  0   0.235  -16.9573  -21.7802  18.9580
 ZJY  H271  H  HCR6  0   0.282  -10.3977  -14.9618  18.2599
 ZJY  H291  H  HCR6  0   0.270   -9.8847  -11.1961  16.2300
 ZJY  H301  H  HCR6  0   0.266  -11.9082  -11.6452  14.8881
 ZJY  H321  H  HCH3  0   0.263   -7.5130  -13.1100  19.4088
 ZJY  H322  H  HCH3  0   0.231   -9.1282  -13.7323  19.7982
 ZJY  H323  H  HCH3  0   0.231   -8.1300  -14.5489  18.5750
 ZJY  H333  H  HCH3  0   0.253  -15.4733  -14.3667  13.7615
 ZJY  H332  H  HCH3  0   0.253  -15.1888  -16.1065  13.9045
 ZJY  H331  H  HCH3  0   0.255  -16.1746  -15.2860  15.0998
 ZJY  H412  H  HCH2  0   0.285   -6.3255  -21.7058  16.1984
 ZJY  H411  H  HCH2  0   0.286   -6.5908  -20.3289  17.3582
 ZJY  H421  H  HCH2  0   0.286   -7.9178  -20.6737  14.5662
 ZJY  H422  H  HCH2  0   0.286   -8.2026  -19.2767  15.6988
 ZJY  H432  H  HCH3  0   0.258   -8.9387  -19.6797  18.0364
 ZJY  H431  H  HCH3  0   0.257  -10.3363  -20.6467  17.5914
 ZJY  H433  H  HCH3  0   0.258   -9.1328  -21.2936  18.7164
 ZJY  H441  H  HCH1  0   0.297  -14.6005  -23.1567  14.1157
 ZJY  H451  H  H     0   0.237  -13.1388  -25.8704  14.2426
 ZJY  H461  H  H     0   0.233  -14.8194  -26.5624  15.7210
 ZJY  H471  H  HCH2  0   0.236  -15.8179  -23.6428  15.6974
 ZJY  H472  H  HCH2  0   0.228  -16.8501  -25.0547  15.7873
 ZJY  H482  H  HCH2  0   0.223  -15.8066  -25.7074  17.9476
 ZJY  H481  H  HCH2  0   0.217  -14.7612  -24.3069  17.8762
 ZJY  H491  H  HCH2  0   0.281  -12.1888  -24.2018  12.4997
 ZJY  H492  H  HCH2  0   0.286  -13.2059  -22.7283  12.1512
 ZJY  H501  H  HCH2  0   0.218  -17.8097  -24.2267  18.0865
 ZJY  H502  H  HCH2  0   0.233  -16.6784  -24.0125  19.3957
 ZJY  H522  H  HCH2  0   0.278  -19.5165  -16.6915   9.9995
 ZJY  H521  H  HCH2  0   0.276  -20.6888  -16.2258  11.3026
 ZJY  H532  H  HCH2  0   0.276  -21.2678  -18.6633  11.6508
 ZJY  H531  H  HCH2  0   0.277  -20.0960  -19.1226  10.3437
 ZJY  H081  H  HNH1  0   0.414  -12.7910  -20.8566  13.6907
 ZJY  H131  H  HNH1  0   0.408  -19.2239  -20.6889  15.3505
 ZJY  H351  H  HNC1  0   0.453  -10.5771  -21.4749  15.1880
 ZJY  C14   C  C     0   0.767  -18.4736  -18.8189  15.0154

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
_chem_comp_bond.value_dist_neutron
 ZJY  F55  C54   single    1.339  0.020  1.339
 ZJY  C54  F57   single    1.342  0.020  1.342
 ZJY  C54  F56   single    1.343  0.020  1.343
 ZJY  C54  C51   single    1.497  0.020  1.497
 ZJY  C52  C53   single    1.492  0.020  1.492
 ZJY  C52  C51   single    1.503  0.020  1.503
 ZJY  C53  C51   single    1.501  0.020  1.501
 ZJY  C51  C17   single    1.509  0.020  1.509
 ZJY  C49  C44   single    1.488  0.020  1.488
 ZJY  C49  C09   single    1.504  0.020  1.504
 ZJY  C33  C26   single    1.492  0.020  1.492
 ZJY  C17  O15   single    1.425  0.020  1.425
 ZJY  C44  C09   single    1.531  0.020  1.531
 ZJY  C44  C45   single    1.476  0.020  1.476
 ZJY  C09  N08   single    1.425  0.020  1.425
 ZJY  C09  C34   single    1.493  0.020  1.493
 ZJY  N25  C26   aromatic  1.297  0.020  1.297
 ZJY  N25  C24   aromatic  1.357  0.020  1.357
 ZJY  O15  C14   single    1.338  0.020  1.338
 ZJY  N08  C06   single    1.353  0.020  1.353
 ZJY  C45  C46   double    1.335  0.020  1.335
 ZJY  C26  C21   aromatic  1.440  0.020  1.440
 ZJY  O36  C34   double    1.211  0.020  1.211
 ZJY  O12  C10   double    1.224  0.020  1.224
 ZJY  C34  N35   single    1.370  0.020  1.370
 ZJY  C30  C24   aromatic  1.409  0.020  1.409
 ZJY  C30  C29   aromatic  1.366  0.020  1.366
 ZJY  C14  N13   single    1.342  0.020  1.342
 ZJY  C14  O16   double    1.215  0.020  1.215
 ZJY  C24  C23   aromatic  1.408  0.020  1.408
 ZJY  C46  C47   single    1.497  0.020  1.497
 ZJY  N13  C11   single    1.444  0.020  1.444
 ZJY  O38  S37   double    1.453  0.020  1.453
 ZJY  C10  N05   single    1.341  0.020  1.341
 ZJY  C10  C11   single    1.532  0.020  1.532
 ZJY  C06  C01   single    1.521  0.020  1.521
 ZJY  C06  O07   double    1.216  0.020  1.216
 ZJY  N35  S37   single    1.687  0.020  1.687
 ZJY  C21  O20   single    1.329  0.020  1.329
 ZJY  C21  N22   aromatic  1.292  0.020  1.292
 ZJY  C01  N05   single    1.456  0.020  1.456
 ZJY  C01  C02   single    1.533  0.020  1.533
 ZJY  C47  C48   single    1.531  0.020  1.531
 ZJY  C29  C28   aromatic  1.416  0.020  1.416
 ZJY  O20  C03   single    1.429  0.020  1.429
 ZJY  N05  C04   single    1.456  0.020  1.456
 ZJY  C11  C18   single    1.531  0.020  1.531
 ZJY  C23  N22   aromatic  1.358  0.020  1.358
 ZJY  C23  C27   aromatic  1.406  0.020  1.406
 ZJY  S37  O39   double    1.451  0.020  1.451
 ZJY  S37  C40   single    1.769  0.020  1.769
 ZJY  C18  C19   single    1.526  0.020  1.526
 ZJY  C02  C03   single    1.521  0.020  1.521
 ZJY  C28  C27   aromatic  1.378  0.020  1.378
 ZJY  C28  O31   single    1.341  0.020  1.341
 ZJY  C03  C04   single    1.516  0.020  1.516
 ZJY  C42  C40   single    1.502  0.020  1.502
 ZJY  C42  C41   single    1.490  0.020  1.490
 ZJY  C48  C50   single    1.529  0.020  1.529
 ZJY  C40  C41   single    1.501  0.020  1.501
 ZJY  C40  C43   single    1.508  0.020  1.508
 ZJY  C19  C50   single    1.535  0.020  1.535
 ZJY  O31  C32   single    1.414  0.020  1.414
 ZJY  C17  H172  single    0.970  0.020  1.090
 ZJY  C17  H171  single    0.970  0.020  1.090
 ZJY  C01  H011  single    0.970  0.020  1.090
 ZJY  C02  H022  single    0.970  0.020  1.090
 ZJY  C02  H021  single    0.970  0.020  1.090
 ZJY  C03  H031  single    0.970  0.020  1.090
 ZJY  C04  H041  single    0.970  0.020  1.090
 ZJY  C04  H042  single    0.970  0.020  1.090
 ZJY  C11  H111  single    0.970  0.020  1.090
 ZJY  C18  H181  single    0.970  0.020  1.090
 ZJY  C18  H182  single    0.970  0.020  1.090
 ZJY  C19  H192  single    0.970  0.020  1.090
 ZJY  C19  H191  single    0.970  0.020  1.090
 ZJY  C27  H271  single    0.930  0.020  1.080
 ZJY  C29  H291  single    0.930  0.020  1.080
 ZJY  C30  H301  single    0.930  0.020  1.080
 ZJY  C32  H321  single    0.970  0.020  1.090
 ZJY  C32  H322  single    0.970  0.020  1.090
 ZJY  C32  H323  single    0.970  0.020  1.090
 ZJY  C33  H333  single    0.970  0.020  1.090
 ZJY  C33  H332  single    0.970  0.020  1.090
 ZJY  C33  H331  single    0.970  0.020  1.090
 ZJY  C41  H412  single    0.970  0.020  1.090
 ZJY  C41  H411  single    0.970  0.020  1.090
 ZJY  C42  H421  single    0.970  0.020  1.090
 ZJY  C42  H422  single    0.970  0.020  1.090
 ZJY  C43  H432  single    0.970  0.020  1.090
 ZJY  C43  H431  single    0.970  0.020  1.090
 ZJY  C43  H433  single    0.970  0.020  1.090
 ZJY  C44  H441  single    0.970  0.020  1.090
 ZJY  C45  H451  single    0.930  0.020  1.080
 ZJY  C46  H461  single    0.930  0.020  1.080
 ZJY  C47  H471  single    0.970  0.020  1.090
 ZJY  C47  H472  single    0.970  0.020  1.090
 ZJY  C48  H482  single    0.970  0.020  1.090
 ZJY  C48  H481  single    0.970  0.020  1.090
 ZJY  C49  H491  single    0.970  0.020  1.090
 ZJY  C49  H492  single    0.970  0.020  1.090
 ZJY  C50  H501  single    0.970  0.020  1.090
 ZJY  C50  H502  single    0.970  0.020  1.090
 ZJY  C52  H522  single    0.970  0.020  1.090
 ZJY  C52  H521  single    0.970  0.020  1.090
 ZJY  C53  H532  single    0.970  0.020  1.090
 ZJY  C53  H531  single    0.970  0.020  1.090
 ZJY  N08  H081  single    0.860  0.020  1.020
 ZJY  N13  H131  single    0.860  0.020  1.020
 ZJY  N35  H351  single    0.860  0.020  1.020

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
 ZJY  O12   C10  N05   121.03  3.000
 ZJY  N05   C10  C11   119.12  3.000
 ZJY  O12   C10  C11   119.77  3.000
 ZJY  H171  C17  H172  107.53  3.000
 ZJY  H171  C17  O15   106.30  3.000
 ZJY  H172  C17  O15   111.13  3.000
 ZJY  H171  C17  C51   108.34  3.000
 ZJY  H172  C17  C51   111.71  3.000
 ZJY  O15   C17  C51   111.56  3.000
 ZJY  O20   C21  N22   121.39  3.000
 ZJY  N22   C21  C26   123.33  3.000
 ZJY  O20   C21  C26   115.28  3.000
 ZJY  N25   C24  C30   120.14  3.000
 ZJY  C30   C24  C23   118.99  3.000
 ZJY  N25   C24  C23   120.87  3.000
 ZJY  N25   C26  C33   120.13  3.000
 ZJY  N25   C26  C21   119.24  3.000
 ZJY  C33   C26  C21   120.62  3.000
 ZJY  O31   C28  C29   115.22  3.000
 ZJY  O31   C28  C27   124.58  3.000
 ZJY  C29   C28  C27   120.20  3.000
 ZJY  H011  C01  N05   110.29  3.000
 ZJY  H011  C01  C06   110.66  3.000
 ZJY  N05   C01  C06   109.45  3.000
 ZJY  H011  C01  C02   110.70  3.000
 ZJY  N05   C01  C02   103.34  3.000
 ZJY  C06   C01  C02   112.17  3.000
 ZJY  H021  C02  H022  107.95  3.000
 ZJY  H021  C02  C03   113.86  3.000
 ZJY  H022  C02  C03   108.27  3.000
 ZJY  H021  C02  C01   112.75  3.000
 ZJY  H022  C02  C01   110.74  3.000
 ZJY  C03   C02  C01   103.17  3.000
 ZJY  H031  C03  O20   110.71  3.000
 ZJY  H031  C03  C04   112.70  3.000
 ZJY  O20   C03  C04   106.20  3.000
 ZJY  H031  C03  C02   113.51  3.000
 ZJY  C04   C03  C02   102.75  3.000
 ZJY  O20   C03  C02   110.50  3.000
 ZJY  H042  C04  H041  108.54  3.000
 ZJY  H042  C04  N05   111.60  3.000
 ZJY  H041  C04  N05   112.05  3.000
 ZJY  H042  C04  C03   109.85  3.000
 ZJY  H041  C04  C03   111.95  3.000
 ZJY  N05   C04  C03   102.80  3.000
 ZJY  O07   C06  N08   122.01  3.000
 ZJY  O07   C06  C01   121.45  3.000
 ZJY  N08   C06  C01   116.50  3.000
 ZJY  N08   C09  C49   117.76  3.000
 ZJY  N08   C09  C44   115.47  3.000
 ZJY  C49   C09  C44    58.70  3.000
 ZJY  N08   C09  C34   116.03  3.000
 ZJY  C44   C09  C34   119.97  3.000
 ZJY  C49   C09  C34   116.82  3.000
 ZJY  H111  C11  N13   109.57  3.000
 ZJY  H111  C11  C18   108.38  3.000
 ZJY  N13   C11  C18   109.27  3.000
 ZJY  H111  C11  C10   111.50  3.000
 ZJY  C18   C11  C10   108.79  3.000
 ZJY  N13   C11  C10   109.31  3.000
 ZJY  H182  C18  H181  106.49  3.000
 ZJY  H182  C18  C19   111.28  3.000
 ZJY  H181  C18  C19   108.96  3.000
 ZJY  H182  C18  C11   108.62  3.000
 ZJY  H181  C18  C11   108.16  3.000
 ZJY  C19   C18  C11   113.08  3.000
 ZJY  H191  C19  H192  105.65  3.000
 ZJY  H191  C19  C50   109.78  3.000
 ZJY  H192  C19  C50   108.67  3.000
 ZJY  H191  C19  C18   107.97  3.000
 ZJY  H192  C19  C18   110.71  3.000
 ZJY  C50   C19  C18   113.76  3.000
 ZJY  N22   C23  C27   119.55  3.000
 ZJY  C27   C23  C24   120.37  3.000
 ZJY  N22   C23  C24   120.08  3.000
 ZJY  H271  C27  C23   117.87  3.000
 ZJY  H271  C27  C28   122.59  3.000
 ZJY  C23   C27  C28   119.54  3.000
 ZJY  H291  C29  C30   120.60  3.000
 ZJY  H291  C29  C28   118.97  3.000
 ZJY  C30   C29  C28   120.44  3.000
 ZJY  H301  C30  C29   120.68  3.000
 ZJY  H301  C30  C24   118.86  3.000
 ZJY  C29   C30  C24   120.46  3.000
 ZJY  H323  C32  H322  108.82  3.000
 ZJY  H323  C32  H321  108.93  3.000
 ZJY  H322  C32  H321  108.95  3.000
 ZJY  H323  C32  O31   111.79  3.000
 ZJY  H322  C32  O31   111.74  3.000
 ZJY  H321  C32  O31   106.52  3.000
 ZJY  H331  C33  H332  106.95  3.000
 ZJY  H331  C33  H333  108.55  3.000
 ZJY  H332  C33  H333  108.57  3.000
 ZJY  H331  C33  C26   111.54  3.000
 ZJY  H332  C33  C26   111.35  3.000
 ZJY  H333  C33  C26   109.77  3.000
 ZJY  O36   C34  N35   121.95  3.000
 ZJY  N35   C34  C09   114.11  3.000
 ZJY  O36   C34  C09   123.93  3.000
 ZJY  S37   C40  C43   114.08  3.000
 ZJY  C43   C40  C42   121.11  3.000
 ZJY  S37   C40  C42   115.93  3.000
 ZJY  C43   C40  C41   120.42  3.000
 ZJY  C42   C40  C41    59.49  3.000
 ZJY  S37   C40  C41   115.21  3.000
 ZJY  H411  C41  H412  114.50  3.000
 ZJY  H411  C41  C42   118.99  3.000
 ZJY  H412  C41  C42   117.96  3.000
 ZJY  H411  C41  C40   115.19  3.000
 ZJY  H412  C41  C40   119.38  3.000
 ZJY  C42   C41  C40    60.30  3.000
 ZJY  H422  C42  H421  114.49  3.000
 ZJY  H422  C42  C41   119.12  3.000
 ZJY  H421  C42  C41   117.84  3.000
 ZJY  H422  C42  C40   115.47  3.000
 ZJY  H421  C42  C40   119.17  3.000
 ZJY  C41   C42  C40    60.21  3.000
 ZJY  H433  C43  H431  108.66  3.000
 ZJY  H433  C43  H432  108.03  3.000
 ZJY  H431  C43  H432  107.44  3.000
 ZJY  H433  C43  C40   111.49  3.000
 ZJY  H431  C43  C40   112.25  3.000
 ZJY  H432  C43  C40   108.81  3.000
 ZJY  H441  C44  C49   113.63  3.000
 ZJY  H441  C44  C45   114.59  3.000
 ZJY  C49   C44  C45   123.17  3.000
 ZJY  H441  C44  C09   109.52  3.000
 ZJY  C45   C44  C09   125.07  3.000
 ZJY  C49   C44  C09    59.75  3.000
 ZJY  H451  C45  C46   118.32  3.000
 ZJY  H451  C45  C44   117.10  3.000
 ZJY  C46   C45  C44   124.53  3.000
 ZJY  H461  C46  C47   115.14  3.000
 ZJY  H461  C46  C45   117.08  3.000
 ZJY  C47   C46  C45   127.77  3.000
 ZJY  H472  C47  H471  106.49  3.000
 ZJY  H472  C47  C48   108.63  3.000
 ZJY  H471  C47  C48   109.88  3.000
 ZJY  H472  C47  C46   109.18  3.000
 ZJY  H471  C47  C46   110.95  3.000
 ZJY  C48   C47  C46   111.55  3.000
 ZJY  H481  C48  H482  106.13  3.000
 ZJY  H481  C48  C50   108.86  3.000
 ZJY  H482  C48  C50   108.91  3.000
 ZJY  H481  C48  C47   108.73  3.000
 ZJY  H482  C48  C47   108.78  3.000
 ZJY  C50   C48  C47   115.06  3.000
 ZJY  H492  C49  H491  114.73  3.000
 ZJY  H492  C49  C44   118.80  3.000
 ZJY  H491  C49  C44   118.18  3.000
 ZJY  H492  C49  C09   116.87  3.000
 ZJY  H491  C49  C09   116.42  3.000
 ZJY  C44   C49  C09    61.55  3.000
 ZJY  H502  C50  H501  105.70  3.000
 ZJY  H502  C50  C48   107.54  3.000
 ZJY  H501  C50  C48   109.80  3.000
 ZJY  H502  C50  C19   108.95  3.000
 ZJY  H501  C50  C19   110.05  3.000
 ZJY  C48   C50  C19   114.40  3.000
 ZJY  C54   C51  C53   117.73  3.000
 ZJY  C53   C51  C52    59.58  3.000
 ZJY  C54   C51  C52   117.95  3.000
 ZJY  C53   C51  C17   117.56  3.000
 ZJY  C52   C51  C17   116.07  3.000
 ZJY  C54   C51  C17   116.12  3.000
 ZJY  H521  C52  H522  113.91  3.000
 ZJY  H521  C52  C53   118.63  3.000
 ZJY  H522  C52  C53   118.63  3.000
 ZJY  H521  C52  C51   116.42  3.000
 ZJY  H522  C52  C51   118.92  3.000
 ZJY  C53   C52  C51    60.14  3.000
 ZJY  H531  C53  H532  113.92  3.000
 ZJY  H531  C53  C52   118.27  3.000
 ZJY  H532  C53  C52   118.64  3.000
 ZJY  H531  C53  C51   119.06  3.000
 ZJY  H532  C53  C51   116.54  3.000
 ZJY  C52   C53  C51    60.28  3.000
 ZJY  F57   C54  F56   106.47  3.000
 ZJY  F56   C54  F55   106.26  3.000
 ZJY  F57   C54  F55   106.65  3.000
 ZJY  F56   C54  C51   112.05  3.000
 ZJY  F57   C54  C51   112.10  3.000
 ZJY  F55   C54  C51   112.87  3.000
 ZJY  C04   N05  C01   112.37  3.000
 ZJY  C04   N05  C10   128.11  3.000
 ZJY  C01   N05  C10   119.24  3.000
 ZJY  H081  N08  C09   118.82  3.000
 ZJY  H081  N08  C06   119.68  3.000
 ZJY  C09   N08  C06   119.02  3.000
 ZJY  H131  N13  C14   120.03  3.000
 ZJY  H131  N13  C11   119.14  3.000
 ZJY  C14   N13  C11   120.52  3.000
 ZJY  C23   N22  C21   117.46  3.000
 ZJY  C26   N25  C24   119.02  3.000
 ZJY  H351  N35  S37   117.55  3.000
 ZJY  H351  N35  C34   119.81  3.000
 ZJY  S37   N35  C34   121.85  3.000
 ZJY  C14   O15  C17   118.69  3.000
 ZJY  C03   O20  C21   119.37  3.000
 ZJY  C32   O31  C28   118.42  3.000
 ZJY  O39   S37  O38   118.50  3.000
 ZJY  O39   S37  N35   108.23  3.000
 ZJY  O38   S37  N35   109.24  3.000
 ZJY  O39   S37  C40   109.82  3.000
 ZJY  N35   S37  C40    98.72  3.000
 ZJY  O38   S37  C40   110.48  3.000
 ZJY  O16   C14  O15   124.77  3.000
 ZJY  O16   C14  N13   123.77  3.000
 ZJY  O15   C14  N13   111.45  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
 ZJY  CONST_01  C24   N25  C26  C21      0.00   0.0  0
 ZJY  CONST_02  C24   C23  N22  C21      0.00   0.0  0
 ZJY  CONST_03  C27   C23  N22  C21    180.00   0.0  0
 ZJY  CONST_04  C28   C29  C30  C24      0.00   0.0  0
 ZJY  CONST_05  C28   C27  C23  C24      0.00   0.0  0
 ZJY  CONST_06  C30   C24  N25  C26    180.00   0.0  0
 ZJY  CONST_07  C23   C24  N25  C26      0.00   0.0  0
 ZJY  CONST_08  C23   N22  C21  C26      0.00   0.0  0
 ZJY  CONST_09  N22   C23  C27  C28    180.00   0.0  0
 ZJY  CONST_10  C29   C30  C24  C23      0.00   0.0  0
 ZJY  CONST_11  C29   C28  C27  C23      0.00   0.0  0
 ZJY  CONST_12  N25   C24  C23  C27    180.00   0.0  0
 ZJY  CONST_13  C30   C24  C23  C27      0.00   0.0  0
 ZJY  CONST_14  C30   C29  C28  C27      0.00   0.0  0
 ZJY  CONST_15  N25   C24  C30  C29    180.00   0.0  0
 ZJY  CONST_16  N22   C23  C24  C30    180.00   0.0  0
 ZJY  CONST_17  N25   C26  C21  N22      0.00   0.0  0
 ZJY  CONST_18  N25   C24  C23  N22      0.00   0.0  0
 ZJY  CONST_19  C09   N08  C06  C01    180.00   0.0  0
 ZJY  CONST_20  C11   C10  N05  C01    180.00   0.0  0
 ZJY  CONST_21  C11   C10  N05  C04      0.00   0.0  0
 ZJY  CONST_22  C33   C26  N25  C24    180.00   0.0  0
 ZJY  CONST_23  O20   C21  N22  C23    180.00   0.0  0
 ZJY  CONST_24  O31   C28  C27  C23    180.00   0.0  0
 ZJY  CONST_25  O31   C28  C29  C30    180.00   0.0  0
 ZJY  CONST_26  N22   C21  C26  C33    180.00   0.0  0
 ZJY  CONST_27  O20   C21  C26  N25    180.00   0.0  0
 ZJY  CONST_28  O12   C10  N05  C01      0.00   0.0  0
 ZJY  CONST_29  O12   C10  N05  C04    180.00   0.0  0
 ZJY  CONST_30  O07   C06  N08  C09      0.00   0.0  0
 ZJY  CONST_31  H291  C29  C30  C24    180.00   0.0  0
 ZJY  CONST_32  H271  C27  C23  C24    180.00   0.0  0
 ZJY  CONST_33  H301  C30  C29  C28    180.00   0.0  0
 ZJY  CONST_34  H301  C30  C24  C23    180.00   0.0  0
 ZJY  CONST_35  H291  C29  C28  C27    180.00   0.0  0
 ZJY  CONST_36  H271  C27  C28  C29    180.00   0.0  0
 ZJY  CONST_37  H271  C27  C23  N22      0.00   0.0  0
 ZJY  CONST_38  H301  C30  C24  N25      0.00   0.0  0
 ZJY  CONST_39  H081  N08  C06  C01      0.00   0.0  0
 ZJY  CONST_40  H081  N08  C06  O07    180.00   0.0  0
 ZJY  CONST_41  S37   N35  C34  C09    180.00   0.0  0
 ZJY  CONST_42  H351  N35  C34  C09      0.00   0.0  0
 ZJY  CONST_43  S37   N35  C34  O36      0.00   0.0  0
 ZJY  CONST_44  H351  N35  C34  O36    180.00   0.0  0
 ZJY  Var_01    C47   C46  C45  C44     -3.97   0.0  0
 ZJY  Var_02    C03   C04  N05  C10   -155.35  30.0  3
 ZJY  Var_03    C03   C04  N05  C01     18.46  30.0  3
 ZJY  Var_04    C49   C09  N08  C06    136.27  30.0  1
 ZJY  Var_05    C44   C09  N08  C06     69.83  30.0  1
 ZJY  Var_06    C45   C44  C49  C09   -114.42  30.0  3
 ZJY  Var_07    C46   C45  C44  C09    120.95  30.0  1
 ZJY  Var_08    C50   C19  C18  C11   -169.99  30.0  1
 ZJY  Var_09    C48   C50  C19  C18     97.21  30.0  1
 ZJY  Var_10    C47   C48  C50  C19    -64.22  30.0  1
 ZJY  Var_11    N08   C09  C49  C44   -104.40  30.0  3
 ZJY  Var_12    N08   C09  C44  C45   -140.32  30.0  1
 ZJY  Var_13    C48   C47  C46  C45   -118.70  30.0  1
 ZJY  Var_14    C49   C44  C45  C46   -165.10  30.0  1
 ZJY  Var_15    C50   C48  C47  C46   -179.27  30.0  1
 ZJY  Var_16    C53   C52  C51  C17   -108.06  30.0  1
 ZJY  Var_17    C03   O20  C21  C26    177.95  30.0  2
 ZJY  Var_18    N22   C21  O20  C03     -2.66  30.0  2
 ZJY  Var_19    C34   C09  N08  C06    -78.20  30.0  1
 ZJY  Var_20    C44   C49  C09  C34    110.34  30.0  3
 ZJY  Var_21    C45   C44  C09  C34      6.36  30.0  1
 ZJY  Var_22    S37   C40  C42  C41   -105.26  30.0  1
 ZJY  Var_23    C43   C40  C42  C41    109.32  30.0  1
 ZJY  Var_24    C54   C51  C53  C52   -107.77  30.0  1
 ZJY  Var_25    H461  C46  C45  C44    177.33   0.0  0
 ZJY  Var_26    H451  C45  C46  C47    178.76   0.0  0
 ZJY  Var_27    H041  C04  N05  C10    -34.98  30.0  3
 ZJY  Var_28    H042  C04  N05  C10     86.97  30.0  3
 ZJY  Var_29    H041  C04  N05  C01    138.83  30.0  3
 ZJY  Var_30    H042  C04  N05  C01    -99.21  30.0  3
 ZJY  Var_31    H441  C44  C49  C09     99.62  30.0  3
 ZJY  Var_32    H491  C49  C44  C09    106.49  30.0  3
 ZJY  Var_33    H492  C49  C44  C09   -106.78  30.0  3
 ZJY  Var_34    H451  C45  C44  C09    -61.75  30.0  1
 ZJY  Var_35    H192  C19  C18  C11    -47.29  30.0  1
 ZJY  Var_36    H191  C19  C18  C11     67.91  30.0  1
 ZJY  Var_37    H501  C50  C19  C18    -26.95  30.0  1
 ZJY  Var_38    H502  C50  C19  C18   -142.41  30.0  1
 ZJY  Var_39    H482  C48  C50  C19    173.38  30.0  1
 ZJY  Var_40    H481  C48  C50  C19     58.07  30.0  1
 ZJY  Var_41    H412  C41  C42  C40    109.67  30.0  1
 ZJY  Var_42    H411  C41  C42  C40   -104.13  30.0  1
 ZJY  Var_43    H421  C42  C41  C40   -109.44  30.0  1
 ZJY  Var_44    H422  C42  C41  C40    104.38  30.0  1
 ZJY  Var_45    H081  N08  C09  C44    -92.26  30.0  1
 ZJY  Var_46    H491  C49  C44  C45     -7.93  30.0  3
 ZJY  Var_47    H492  C49  C44  C45    138.79  30.0  3
 ZJY  Var_48    H471  C47  C46  C45      4.16  30.0  1
 ZJY  Var_49    H472  C47  C46  C45    121.23  30.0  1
 ZJY  Var_50    H441  C44  C45  C46    -19.43  30.0  1
 ZJY  Var_51    H482  C48  C47  C46    -56.80  30.0  1
 ZJY  Var_52    H481  C48  C47  C46     58.36  30.0  1
 ZJY  Var_53    H501  C50  C48  C47     60.08  30.0  1
 ZJY  Var_54    H502  C50  C48  C47    174.62  30.0  1
 ZJY  Var_55    H461  C46  C47  C48     60.02  30.0  1
 ZJY  Var_56    H192  C19  C50  C48    -26.60  30.0  1
 ZJY  Var_57    H191  C19  C50  C48   -141.70  30.0  1
 ZJY  Var_58    H451  C45  C44  C49     12.21  30.0  1
 ZJY  Var_59    H081  N08  C09  C49    -25.81  30.0  1
 ZJY  Var_60    H471  C47  C48  C50     57.25  30.0  1
 ZJY  Var_61    H472  C47  C48  C50    -58.88  30.0  1
 ZJY  Var_62    H181  C18  C19  C50     69.70  30.0  1
 ZJY  Var_63    H182  C18  C19  C50    -47.42  30.0  1
 ZJY  Var_64    H532  C53  C52  C51    105.94  30.0  1
 ZJY  Var_65    H531  C53  C52  C51   -109.15  30.0  1
 ZJY  Var_66    H522  C52  C53  C51    108.78  30.0  1
 ZJY  Var_67    H521  C52  C53  C51   -105.73  30.0  1
 ZJY  Var_68    H491  C49  C09  N08    146.30  30.0  3
 ZJY  Var_69    H492  C49  C09  N08      5.45  30.0  3
 ZJY  Var_70    H441  C44  C09  N08      1.71  30.0  1
 ZJY  Var_71    C32   O31  C28  C27     -0.51  30.0  2
 ZJY  Var_72    C32   O31  C28  C29    179.40  30.0  2
 ZJY  Var_73    O38   S37  C40  C41    -27.60  30.0  2
 ZJY  Var_74    N35   S37  C40  C41   -142.00  30.0  2
 ZJY  Var_75    O39   S37  C40  C41    104.94  30.0  2
 ZJY  Var_76    O38   S37  C40  C42     39.14  30.0  2
 ZJY  Var_77    N35   S37  C40  C42    -75.27  30.0  2
 ZJY  Var_78    O39   S37  C40  C42    171.67  30.0  2
 ZJY  Var_79    O36   C34  C09  C44     22.32  30.0  3
 ZJY  Var_80    N35   C34  C09  C44   -159.11  30.0  3
 ZJY  Var_81    O36   C34  C09  C49    -45.32  30.0  3
 ZJY  Var_82    N35   C34  C09  C49    133.25  30.0  3
 ZJY  Var_83    F55   C54  C51  C52    -31.38  30.0  3
 ZJY  Var_84    F57   C54  C51  C52     89.07  30.0  3
 ZJY  Var_85    F56   C54  C51  C52   -151.29  30.0  3
 ZJY  Var_86    O15   C17  C51  C52    144.52  30.0  3
 ZJY  Var_87    F55   C54  C51  C53     36.98  30.0  3
 ZJY  Var_88    F57   C54  C51  C53    157.43  30.0  3
 ZJY  Var_89    F56   C54  C51  C53    -82.93  30.0  3
 ZJY  Var_90    O15   C17  C51  C53     76.89  30.0  3
 ZJY  Var_91    O36   C34  C09  N08    168.82  30.0  3
 ZJY  Var_92    N35   C34  C09  N08    -12.61  30.0  3
 ZJY  Var_93    H522  C52  C51  C17    143.63  30.0  1
 ZJY  Var_94    H521  C52  C51  C17      1.31  30.0  1
 ZJY  Var_95    H532  C53  C51  C17     -3.81  30.0  1
 ZJY  Var_96    H531  C53  C51  C17   -146.57  30.0  1
 ZJY  Var_97    H333  C33  C26  C21   -179.14  30.0  2
 ZJY  Var_98    H332  C33  C26  C21    -58.88  30.0  2
 ZJY  Var_99    H331  C33  C26  C21     60.51  30.0  2
 ZJY  Var_100   H491  C49  C09  C34      1.04  30.0  3
 ZJY  Var_101   H492  C49  C09  C34   -139.80  30.0  3
 ZJY  Var_102   H441  C44  C09  C34    148.39  30.0  1
 ZJY  Var_103   H081  N08  C09  C34    119.72  30.0  1
 ZJY  Var_104   H432  C43  C40  C41     39.45  30.0  3
 ZJY  Var_105   H431  C43  C40  C41    158.22  30.0  3
 ZJY  Var_106   H433  C43  C40  C41    -79.60  30.0  3
 ZJY  Var_107   H432  C43  C40  C42    -31.09  30.0  3
 ZJY  Var_108   H431  C43  C40  C42     87.69  30.0  3
 ZJY  Var_109   H433  C43  C40  C42   -150.14  30.0  3
 ZJY  Var_110   H421  C42  C40  C43   -143.42  30.0  1
 ZJY  Var_111   H422  C42  C40  C43     -1.06  30.0  1
 ZJY  Var_112   H412  C41  C40  C43    142.19  30.0  1
 ZJY  Var_113   H411  C41  C40  C43     -0.07  30.0  1
 ZJY  Var_114   H172  C17  C51  C52    -90.42  30.0  3
 ZJY  Var_115   H171  C17  C51  C52     27.84  30.0  3
 ZJY  Var_116   H172  C17  C51  C53   -158.05  30.0  3
 ZJY  Var_117   H171  C17  C51  C53    -39.79  30.0  3
 ZJY  Var_118   H522  C52  C51  C54     -0.88  30.0  1
 ZJY  Var_119   H521  C52  C51  C54   -143.20  30.0  1
 ZJY  Var_120   H532  C53  C51  C54    142.85  30.0  1
 ZJY  Var_121   H531  C53  C51  C54      0.09  30.0  1
 ZJY  Var_122   H333  C33  C26  N25      0.52  30.0  2
 ZJY  Var_123   H332  C33  C26  N25    120.77  30.0  2
 ZJY  Var_124   H331  C33  C26  N25   -119.84  30.0  2
 ZJY  Var_125   H421  C42  C40  S37      2.00  30.0  1
 ZJY  Var_126   H422  C42  C40  S37    144.36  30.0  1
 ZJY  Var_127   H412  C41  C40  S37     -0.88  30.0  1
 ZJY  Var_128   H411  C41  C40  S37   -143.14  30.0  1
 ZJY  Var_129   H461  C46  C45  H451     0.06   0.0  0
 ZJY  Var_130   F55   C54  C51  C17   -175.88  30.0  3
 ZJY  Var_131   F57   C54  C51  C17    -55.43  30.0  3
 ZJY  Var_132   F56   C54  C51  C17     64.21  30.0  3
 ZJY  Var_133   O15   C14  N13  C11    178.56  30.0  3
 ZJY  Var_134   O16   C14  N13  C11     -2.14  30.0  3
 ZJY  Var_135   C51   C17  O15  C14    107.16  30.0  2
 ZJY  Var_136   C40   S37  N35  C34   -175.41  30.0  3
 ZJY  Var_137   O38   S37  C40  C43   -173.02  30.0  2
 ZJY  Var_138   N35   S37  C40  C43     72.57  30.0  2
 ZJY  Var_139   O39   S37  C40  C43    -40.48  30.0  2
 ZJY  Var_140   O15   C17  C51  C54    -70.31  30.0  3
 ZJY  Var_141   H321  C32  O31  C28    179.95  30.0  3
 ZJY  Var_142   H322  C32  O31  C28    -61.17  30.0  3
 ZJY  Var_143   H323  C32  O31  C28     61.07  30.0  3
 ZJY  Var_144   H351  N35  S37  C40     14.81  30.0  2
 ZJY  Var_145   H172  C17  C51  C54     54.75  30.0  3
 ZJY  Var_146   H171  C17  C51  C54    173.02  30.0  3
 ZJY  Var_147   H432  C43  C40  S37   -177.10  30.0  3
 ZJY  Var_148   H431  C43  C40  S37    -58.32  30.0  3
 ZJY  Var_149   H433  C43  C40  S37     63.85  30.0  3
 ZJY  Var_150   N13   C14  O15  C17   -174.20  30.0  3
 ZJY  Var_151   O16   C14  O15  C17      6.52  30.0  3
 ZJY  Var_152   O38   S37  N35  C34     69.21  30.0  3
 ZJY  Var_153   O39   S37  N35  C34    -61.11  30.0  3
 ZJY  Var_154   H172  C17  O15  C14    -18.22  30.0  2
 ZJY  Var_155   H171  C17  O15  C14   -134.93  30.0  2
 ZJY  Var_156   H131  N13  C14  O15      5.01  30.0  2
 ZJY  Var_157   H131  N13  C14  O16   -175.70  30.0  2
 ZJY  Var_158   H351  N35  S37  O38   -100.56  30.0  2
 ZJY  Var_159   H351  N35  S37  O39    129.12  30.0  2

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
 ZJY  chir_01  C01  C06  N05  C02  negativ
 ZJY  chir_02  C03  O20  C02  C04  positiv
 ZJY  chir_04  C11  N13  C10  C18  positiv
 ZJY  chir_05  C09  C44  N08  C34  both
 ZJY  chir_06  C40  C43  C41  C42  both
 ZJY  chir_07  C44  C49  C09  C45  both
 ZJY  chir_08  C51  C52  C53  C17  both

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
 ZJY  plan-1  N13   0.020
 ZJY  plan-1  O15   0.020
 ZJY  plan-1  O16   0.020
 ZJY  plan-1  C14   0.020
 ZJY  plan-2  C10   0.020
 ZJY  plan-2  C01   0.020
 ZJY  plan-2  C04   0.020
 ZJY  plan-2  C11   0.020
 ZJY  plan-2  N05   0.020
 ZJY  plan-2  O12   0.020
 ZJY  plan-3  C01   0.020
 ZJY  plan-3  C06   0.020
 ZJY  plan-3  C09   0.020
 ZJY  plan-3  N08   0.020
 ZJY  plan-3  O07   0.020
 ZJY  plan-3  H081  0.020
 ZJY  plan-4  C09   0.020
 ZJY  plan-4  C34   0.020
 ZJY  plan-4  N35   0.020
 ZJY  plan-4  O36   0.020
 ZJY  plan-4  S37   0.020
 ZJY  plan-4  H351  0.020
 ZJY  plan-5  C21   0.020
 ZJY  plan-5  C24   0.020
 ZJY  plan-5  C26   0.020
 ZJY  plan-5  C28   0.020
 ZJY  plan-5  C23   0.020
 ZJY  plan-5  C27   0.020
 ZJY  plan-5  C29   0.020
 ZJY  plan-5  C30   0.020
 ZJY  plan-5  C33   0.020
 ZJY  plan-5  N22   0.020
 ZJY  plan-5  N25   0.020
 ZJY  plan-5  O20   0.020
 ZJY  plan-5  O31   0.020
 ZJY  plan-5  H271  0.020
 ZJY  plan-5  H291  0.020
 ZJY  plan-5  H301  0.020
 ZJY  plan-6  C44   0.020
 ZJY  plan-6  C45   0.020
 ZJY  plan-6  C46   0.020
 ZJY  plan-6  C47   0.020
 ZJY  plan-6  H451  0.020
 ZJY  plan-6  H461  0.020

