# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Aug  5 15:31:48 2022
#   Inital geometry file: a 241 line input string
#   Ligand name: 7-{7-[(1R)-1-{[(4P)-6-amino-3H-purin-3-yl]methyl}-5-hydroxy-8-methyl-1,6-dihydropyrrolo[3,2-e]indole-3(2H)-carbonyl]-4-hydroxy-5-methoxy-1,6-dihydropyrrolo[3,2-e]indole-3(2H)-carbonyl}-4-hydroxy-5-methoxy-1,6-dihydropyrrolo[3,2-e]indole-3(2H)-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1c(O)c2N(CCc2c3cc([nH]c13)C(=O)N4CCc5c6cc([nH]c6c(OC)c(O)c45)C(=O)N7C[C@@H](Cn8cnc(N)c9ncnc89)c%10c7cc(O)c%11[nH]cc(C)c%10%11)C(N)=O
#
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
 YNG  YNG  "7-{7-[(1R)-1-{[(4P)-6-amino-3H-purin-3-yl]methyl}-5-hydroxy-8-methyl-1,6-dihydropyrrolo[3,2-e]indole-3(2H)-carbonyl]-4-hydroxy-5-methoxy-1,6-dihydropyrrolo[3,2-e]indole-3(2H)-carbonyl}-4-hydroxy-5-methoxy-1,6-dihydropyrrolo[3,2-e]indole-3(2H)-carboxamide"
  ligand  100  62  .  2022-08-11  2022-08-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_YNG
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
 YNG  C10   C  CR56  0  -0.091  -34.5720   -8.0546  20.0468
 YNG  N12   N  NR5   0  -0.585  -34.9837   -5.9551  19.2534
 YNG  C14   C  CR5   0   0.249  -35.6237   -4.0937  17.8462
 YNG  C18   C  CR56  0   0.310  -36.2872   -2.7060  16.2358
 YNG  C21   C  CH3   0  -0.408  -34.5717   -0.4143  14.7788
 YNG  C24   C  CR56  0   0.328  -38.7312   -1.7126  15.5082
 YNG  C26   C  CH2   0  -0.498  -39.9978   -2.6784  17.2512
 YNG  C11   C  CR56  0   0.401  -34.1406   -6.7426  20.0708
 YNG  C13   C  C     0   0.453  -34.5968   -4.8298  18.6063
 YNG  C02   C  CR5   0  -0.065  -34.0777  -10.4017  21.0684
 YNG  C03   C  CR15  0  -0.067  -33.1050  -10.7517  21.9619
 YNG  C05   C  CR56  0   0.245  -32.8092   -8.5740  21.6142
 YNG  C06   C  CR6   0   0.349  -32.3754   -7.2406  21.6213
 YNG  C08   C  CR16  0  -0.445  -33.0556   -6.3165  20.8446
 YNG  C09   C  CR56  0   0.015  -33.9047   -9.0002  20.8281
 YNG  C16   C  CR15  0  -0.440  -36.9723   -3.9333  18.0259
 YNG  C17   C  CR56  0   0.028  -37.4202   -3.0501  17.0026
 YNG  C19   C  CR6   0   0.186  -36.3608   -1.8844  15.1094
 YNG  C22   C  CR6   0   0.235  -37.5946   -1.3578  14.7388
 YNG  C25   C  CR56  0  -0.147  -38.6492   -2.5180  16.6252
 YNG  C27   C  CH2   0  -0.313  -40.7937   -1.5454  16.6016
 YNG  C30   C  CR5   0   0.242  -42.0232   -0.4979  14.1325
 YNG  C31   C  CR15  0  -0.425  -42.7536    0.2471  15.0259
 YNG  C32   C  CR56  0   0.034  -43.9684    0.5919  14.3752
 YNG  C33   C  CR56  0   0.308  -43.9228    0.0183  13.0897
 YNG  C34   C  CR6   0   0.181  -44.9608    0.1715  12.1705
 YNG  C37   C  CR6   0   0.245  -46.0756    0.9317  12.5181
 YNG  C38   C  CR56  0   0.338  -46.1228    1.5032  13.8212
 YNG  C39   C  CR56  0  -0.161  -45.0902    1.3425  14.7204
 YNG  C40   C  CH2   0  -0.505  -45.3717    2.0661  15.9971
 YNG  C41   C  CH2   0  -0.310  -46.5721    2.9421  15.6335
 YNG  C50   C  CH2   0  -0.305  -36.1806   -6.7510  18.9655
 YNG  C51   C  CR15  0  -0.357  -35.6846   -8.1963  19.0465
 YNG  C52   C  CH2   0  -0.334  -35.1004   -8.7142  17.7253
 YNG  C54   C  CR16  0   0.152  -36.9913   -9.6689  16.5023
 YNG  C56   C  CR6   0   0.446  -37.9985   -8.7364  14.6549
 YNG  C58   C  CR56  0   0.041  -37.0762   -7.6856  14.7071
 YNG  C59   C  CR56  0   0.421  -36.1059   -7.6949  15.7139
 YNG  C61   C  CR15  0   0.009  -35.8494   -5.9993  14.5399
 YNG  N04   N  NR15  0  -0.691  -32.3418   -9.6697  22.2888
 YNG  N15   N  NR15  0  -0.727  -35.2136   -3.3290  16.7837
 YNG  N28   N  NR5   0  -0.575  -40.0755   -1.2781  15.3439
 YNG  N42   N  NR5   0  -0.609  -47.1054    2.3539  14.3965
 YNG  N44   N  NH2   0  -0.838  -49.1171    3.4381  14.6773
 YNG  N47   N  NR15  0  -0.726  -42.7349   -0.6257  12.9639
 YNG  N53   N  NR6   0  -0.484  -36.0685   -8.7067  16.6327
 YNG  N55   N  N     0  -0.471  -37.9128   -9.7186  15.5831
 YNG  N60   N  N     0  -0.480  -35.3201   -6.6317  15.6159
 YNG  N62   N  N     0  -0.469  -36.8887   -6.5691  13.9515
 YNG  O07   O  OH1   0  -0.633  -31.3385   -6.7905  22.3606
 YNG  O20   O  O2    0  -0.487  -35.2372   -1.6114  14.3934
 YNG  O23   O  OH1   0  -0.651  -37.6365   -0.5140  13.6995
 YNG  O35   O  O2    0  -0.487  -44.8540   -0.3839  10.9318
 YNG  O45   O  O     0  -0.576  -48.8770    1.9369  13.0231
 YNG  O46   O  OH1   0  -0.654  -47.0147    1.0987  11.5851
 YNG  O49   O  O     0  -0.473  -33.4501   -4.4033  18.6384
 YNG  H212  H  HCH3  0   0.238  -33.6728   -0.3364  14.1700
 YNG  H211  H  HCH3  0   0.225  -35.1911    0.4682  14.6050
 YNG  H213  H  HCH3  0   0.220  -34.2808   -0.4370  15.8324
 YNG  H262  H  HCH2  0   0.269  -39.9799   -2.5826  18.3363
 YNG  H261  H  HCH2  0   0.266  -40.4241   -3.6573  17.0137
 YNG  H013  H  HCH3  0   0.238  -35.0423  -11.3919  19.4105
 YNG  H011  H  HCH3  0   0.249  -35.0298  -12.3084  20.9085
 YNG  H012  H  HCH3  0   0.238  -36.1280  -10.9489  20.7173
 YNG  H031  H  HCR5  0   0.280  -32.9013  -11.7159  22.4015
 YNG  H081  H  HCR6  0   0.268  -32.7347   -5.2858  20.8559
 YNG  H161  H  HCR5  0   0.263  -37.5767   -4.3749  18.8021
 YNG  H271  H  HCH2  0   0.271  -40.7753   -0.6522  17.2284
 YNG  H272  H  HCH2  0   0.277  -41.8277   -1.8123  16.4039
 YNG  H311  H  HCR5  0   0.265  -42.4501    0.5526  16.0141
 YNG  H361  H  HCH3  0   0.236  -45.3499   -1.9798   9.7787
 YNG  H362  H  HCH3  0   0.218  -45.1759   -2.3665  11.5002
 YNG  H363  H  HCH3  0   0.224  -46.6184   -1.5060  10.9219
 YNG  H402  H  HCH2  0   0.266  -45.6116    1.3633  16.7992
 YNG  H401  H  HCH2  0   0.268  -44.5260    2.6644  16.3360
 YNG  H411  H  HCH2  0   0.268  -46.2683    3.9763  15.4546
 YNG  H412  H  HCH2  0   0.267  -47.3280    2.9349  16.4171
 YNG  H501  H  HCH2  0   0.274  -36.9347   -6.5799  19.7376
 YNG  H502  H  HCH2  0   0.281  -36.6109   -6.4808  18.0067
 YNG  H511  H  HCR5  0   0.286  -36.4904   -8.8556  19.3759
 YNG  H521  H  HCH2  0   0.300  -34.7360   -9.7334  17.8508
 YNG  H522  H  HCH2  0   0.290  -34.2561   -8.1027  17.4107
 YNG  H541  H  HCR6  0   0.303  -36.9443  -10.4702  17.2305
 YNG  H611  H  HCR5  0   0.235  -35.4304   -5.0664  14.1852
 YNG  H041  H  HNR5  0   0.410  -31.5931   -9.6967  22.9601
 YNG  H151  H  HNR5  0   0.407  -34.2708   -3.3002  16.4299
 YNG  H441  H  HNH2  0   0.410  -50.0218    3.6659  14.3002
 YNG  H442  H  HNH2  0   0.419  -48.7125    4.1297  15.2849
 YNG  H471  H  HNR5  0   0.409  -42.4062   -1.1023  12.1394
 YNG  H572  H  HNH2  0   0.409  -39.5945   -9.6074  13.7457
 YNG  H571  H  HNH2  0   0.416  -39.0606   -8.1290  13.0269
 YNG  H071  H  HOH1  0   0.475  -30.8299   -7.5073  22.7519
 YNG  H231  H  HOH1  0   0.478  -38.5174   -0.6319  13.2633
 YNG  H461  H  HOH1  0   0.477  -47.8483    1.4222  12.0362
 YNG  C01   C  CH3   0  -0.768  -35.1196  -11.3037  20.4964
 YNG  C29   C  C     0   0.480  -40.6451   -0.9940  14.1630
 YNG  N57   N  NH2   0  -0.803  -38.9582   -8.8280  13.7424
 YNG  C43   C  C     0   0.717  -48.3769    2.5531  13.9798
 YNG  O48   O  O     0  -0.539  -40.0341   -1.1132  13.0887
 YNG  C36   C  CH3   0  -0.408  -45.5409   -1.6209  10.7886

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
 YNG  C36  O35   single    1.422  0.020  1.422
 YNG  O35  C34   single    1.362  0.020  1.362
 YNG  O46  C37   single    1.334  0.020  1.334
 YNG  C34  C37   aromatic  1.393  0.020  1.393
 YNG  C34  C33   aromatic  1.395  0.020  1.395
 YNG  C37  C38   aromatic  1.424  0.020  1.424
 YNG  O45  C43   double    1.243  0.020  1.243
 YNG  N47  C33   aromatic  1.357  0.020  1.357
 YNG  N47  C30   aromatic  1.374  0.020  1.374
 YNG  C33  C32   aromatic  1.408  0.020  1.408
 YNG  O48  C29   double    1.242  0.020  1.242
 YNG  C61  N62   aromatic  1.323  0.020  1.323
 YNG  C61  N60   aromatic  1.356  0.020  1.356
 YNG  C38  N42   single    1.421  0.020  1.421
 YNG  C38  C39   aromatic  1.379  0.020  1.379
 YNG  N62  C58   aromatic  1.361  0.020  1.361
 YNG  C43  N42   single    1.353  0.020  1.353
 YNG  C43  N44   single    1.348  0.020  1.348
 YNG  O23  C22   single    1.339  0.020  1.339
 YNG  C30  C29   single    1.465  0.020  1.465
 YNG  C30  C31   aromatic  1.374  0.020  1.374
 YNG  C29  N28   single    1.342  0.020  1.342
 YNG  C32  C39   aromatic  1.393  0.020  1.393
 YNG  C32  C31   aromatic  1.421  0.020  1.421
 YNG  N42  C41   single    1.470  0.020  1.470
 YNG  O20  C19   single    1.360  0.020  1.360
 YNG  O20  C21   single    1.423  0.020  1.423
 YNG  C39  C40   single    1.494  0.020  1.494
 YNG  C22  C19   aromatic  1.392  0.020  1.392
 YNG  C22  C24   aromatic  1.418  0.020  1.418
 YNG  N60  C59   aromatic  1.326  0.020  1.326
 YNG  C58  C56   aromatic  1.399  0.020  1.399
 YNG  C58  C59   aromatic  1.398  0.020  1.398
 YNG  C19  C18   aromatic  1.396  0.020  1.396
 YNG  N57  C56   single    1.327  0.020  1.327
 YNG  N28  C24   single    1.422  0.020  1.422
 YNG  N28  C27   single    1.473  0.020  1.473
 YNG  C24  C25   aromatic  1.380  0.020  1.380
 YNG  C56  N55   aromatic  1.354  0.020  1.354
 YNG  C59  N53   aromatic  1.367  0.020  1.367
 YNG  C41  C40   single    1.530  0.020  1.530
 YNG  C18  N15   aromatic  1.357  0.020  1.357
 YNG  C18  C17   aromatic  1.411  0.020  1.411
 YNG  C27  C26   single    1.529  0.020  1.529
 YNG  C25  C17   aromatic  1.391  0.020  1.391
 YNG  C25  C26   single    1.495  0.020  1.495
 YNG  N15  C14   aromatic  1.372  0.020  1.372
 YNG  C17  C16   aromatic  1.424  0.020  1.424
 YNG  N55  C54   aromatic  1.302  0.020  1.302
 YNG  N53  C54   aromatic  1.340  0.020  1.340
 YNG  N53  C52   single    1.460  0.020  1.460
 YNG  C14  C16   aromatic  1.370  0.020  1.370
 YNG  C14  C13   single    1.475  0.020  1.475
 YNG  C52  C51   single    1.535  0.020  1.535
 YNG  C13  O49   double    1.224  0.020  1.224
 YNG  C13  N12   single    1.355  0.020  1.355
 YNG  C50  N12   single    1.466  0.020  1.466
 YNG  C50  C51   single    1.530  0.020  1.530
 YNG  N12  C11   single    1.414  0.020  1.414
 YNG  C51  C10   single    1.503  0.020  1.503
 YNG  C11  C10   aromatic  1.381  0.020  1.381
 YNG  C11  C08   aromatic  1.399  0.020  1.399
 YNG  C10  C09   aromatic  1.396  0.020  1.396
 YNG  C08  C06   aromatic  1.386  0.020  1.386
 YNG  C09  C02   aromatic  1.432  0.020  1.432
 YNG  C09  C05   aromatic  1.414  0.020  1.414
 YNG  C01  C02   single    1.492  0.020  1.492
 YNG  C06  C05   aromatic  1.402  0.020  1.402
 YNG  C06  O07   single    1.351  0.020  1.351
 YNG  C02  C03   aromatic  1.366  0.020  1.366
 YNG  C05  N04   aromatic  1.369  0.020  1.369
 YNG  C03  N04   aromatic  1.364  0.020  1.364
 YNG  C21  H212  single    0.970  0.020  1.090
 YNG  C21  H211  single    0.970  0.020  1.090
 YNG  C21  H213  single    0.970  0.020  1.090
 YNG  C26  H262  single    0.970  0.020  1.090
 YNG  C26  H261  single    0.970  0.020  1.090
 YNG  C01  H013  single    0.970  0.020  1.090
 YNG  C01  H011  single    0.970  0.020  1.090
 YNG  C01  H012  single    0.970  0.020  1.090
 YNG  C03  H031  single    0.930  0.020  1.080
 YNG  C08  H081  single    0.930  0.020  1.080
 YNG  C16  H161  single    0.930  0.020  1.080
 YNG  C27  H271  single    0.970  0.020  1.090
 YNG  C27  H272  single    0.970  0.020  1.090
 YNG  C31  H311  single    0.930  0.020  1.080
 YNG  C36  H361  single    0.970  0.020  1.090
 YNG  C36  H362  single    0.970  0.020  1.090
 YNG  C36  H363  single    0.970  0.020  1.090
 YNG  C40  H402  single    0.970  0.020  1.090
 YNG  C40  H401  single    0.970  0.020  1.090
 YNG  C41  H411  single    0.970  0.020  1.090
 YNG  C41  H412  single    0.970  0.020  1.090
 YNG  C50  H501  single    0.970  0.020  1.090
 YNG  C50  H502  single    0.970  0.020  1.090
 YNG  C51  H511  single    0.970  0.020  1.090
 YNG  C52  H521  single    0.970  0.020  1.090
 YNG  C52  H522  single    0.970  0.020  1.090
 YNG  C54  H541  single    0.930  0.020  1.080
 YNG  C61  H611  single    0.930  0.020  1.080
 YNG  N04  H041  single    0.860  0.020  1.020
 YNG  N15  H151  single    0.860  0.020  1.020
 YNG  N44  H441  single    0.890  0.020  1.040
 YNG  N44  H442  single    0.890  0.020  1.040
 YNG  N47  H471  single    0.860  0.020  1.020
 YNG  N57  H572  single    0.860  0.020  1.020
 YNG  N57  H571  single    0.860  0.020  1.020
 YNG  O07  H071  single    0.850  0.020  0.980
 YNG  O23  H231  single    0.850  0.020  0.980
 YNG  O46  H461  single    0.850  0.020  0.980

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
 YNG  C51   C10  C09   131.48  3.000
 YNG  C09   C10  C11   118.96  3.000
 YNG  C51   C10  C11   109.41  3.000
 YNG  C50   N12  C13   126.19  3.000
 YNG  C50   N12  C11   107.34  3.000
 YNG  C13   N12  C11   124.65  3.000
 YNG  N15   C14  C16   109.31  3.000
 YNG  C16   C14  C13   132.57  3.000
 YNG  N15   C14  C13   117.99  3.000
 YNG  N15   C18  C19   129.62  3.000
 YNG  N15   C18  C17   107.70  3.000
 YNG  C19   C18  C17   122.67  3.000
 YNG  H213  C21  H211  108.73  3.000
 YNG  H213  C21  H212  108.71  3.000
 YNG  H211  C21  H212  108.75  3.000
 YNG  H213  C21  O20   111.60  3.000
 YNG  H211  C21  O20   111.81  3.000
 YNG  H212  C21  O20   107.16  3.000
 YNG  N28   C24  C25   109.15  3.000
 YNG  C25   C24  C22   122.54  3.000
 YNG  N28   C24  C22   128.21  3.000
 YNG  H261  C26  H262  107.54  3.000
 YNG  H261  C26  C27   111.59  3.000
 YNG  H262  C26  C27   111.49  3.000
 YNG  H261  C26  C25   110.89  3.000
 YNG  H262  C26  C25   113.12  3.000
 YNG  C27   C26  C25   102.24  3.000
 YNG  C08   C11  N12   127.77  3.000
 YNG  C08   C11  C10   122.76  3.000
 YNG  N12   C11  C10   109.44  3.000
 YNG  O49   C13  C14   119.48  3.000
 YNG  O49   C13  N12   123.00  3.000
 YNG  C14   C13  N12   117.52  3.000
 YNG  C09   C02  C03   105.92  3.000
 YNG  C03   C02  C01   126.37  3.000
 YNG  C09   C02  C01   127.70  3.000
 YNG  H031  C03  N04   120.38  3.000
 YNG  H031  C03  C02   129.02  3.000
 YNG  N04   C03  C02   110.60  3.000
 YNG  N04   C05  C09   107.29  3.000
 YNG  N04   C05  C06   130.77  3.000
 YNG  C09   C05  C06   121.94  3.000
 YNG  O07   C06  C08   117.48  3.000
 YNG  O07   C06  C05   123.86  3.000
 YNG  C08   C06  C05   118.66  3.000
 YNG  H081  C08  C06   119.02  3.000
 YNG  H081  C08  C11   121.80  3.000
 YNG  C06   C08  C11   119.18  3.000
 YNG  C05   C09  C02   107.17  3.000
 YNG  C05   C09  C10   118.50  3.000
 YNG  C02   C09  C10   134.32  3.000
 YNG  H161  C16  C17   126.51  3.000
 YNG  H161  C16  C14   126.74  3.000
 YNG  C17   C16  C14   106.74  3.000
 YNG  C25   C17  C16   135.23  3.000
 YNG  C16   C17  C18   106.82  3.000
 YNG  C25   C17  C18   117.95  3.000
 YNG  O20   C19  C22   121.08  3.000
 YNG  C22   C19  C18   118.96  3.000
 YNG  O20   C19  C18   119.96  3.000
 YNG  O23   C22  C19   118.21  3.000
 YNG  C19   C22  C24   118.13  3.000
 YNG  O23   C22  C24   123.63  3.000
 YNG  C17   C25  C26   129.94  3.000
 YNG  C26   C25  C24   110.36  3.000
 YNG  C17   C25  C24   119.70  3.000
 YNG  H272  C27  H271  108.77  3.000
 YNG  H272  C27  N28   110.70  3.000
 YNG  H271  C27  N28   109.49  3.000
 YNG  H272  C27  C26   113.00  3.000
 YNG  H271  C27  C26   110.71  3.000
 YNG  N28   C27  C26   104.09  3.000
 YNG  N47   C30  C31   109.16  3.000
 YNG  C31   C30  C29   132.10  3.000
 YNG  N47   C30  C29   118.25  3.000
 YNG  H311  C31  C32   126.29  3.000
 YNG  H311  C31  C30   126.89  3.000
 YNG  C32   C31  C30   106.76  3.000
 YNG  C39   C32  C33   118.14  3.000
 YNG  C39   C32  C31   134.89  3.000
 YNG  C33   C32  C31   106.95  3.000
 YNG  N47   C33  C34   129.97  3.000
 YNG  N47   C33  C32   107.83  3.000
 YNG  C34   C33  C32   122.18  3.000
 YNG  O35   C34  C37   120.82  3.000
 YNG  C37   C34  C33   119.40  3.000
 YNG  O35   C34  C33   119.75  3.000
 YNG  O46   C37  C38   124.50  3.000
 YNG  C38   C37  C34   118.29  3.000
 YNG  O46   C37  C34   117.19  3.000
 YNG  N42   C38  C39   108.87  3.000
 YNG  C39   C38  C37   121.70  3.000
 YNG  N42   C38  C37   129.32  3.000
 YNG  C40   C39  C38   111.08  3.000
 YNG  C40   C39  C32   128.64  3.000
 YNG  C38   C39  C32   120.28  3.000
 YNG  H401  C40  H402  107.16  3.000
 YNG  H401  C40  C41   111.62  3.000
 YNG  H402  C40  C41   111.74  3.000
 YNG  H401  C40  C39   112.66  3.000
 YNG  H402  C40  C39   110.91  3.000
 YNG  C41   C40  C39   102.83  3.000
 YNG  H412  C41  H411  108.49  3.000
 YNG  H412  C41  N42   110.56  3.000
 YNG  H411  C41  N42   109.99  3.000
 YNG  H412  C41  C40   111.71  3.000
 YNG  H411  C41  C40   111.27  3.000
 YNG  N42   C41  C40   104.81  3.000
 YNG  H502  C50  H501  108.16  3.000
 YNG  H502  C50  C51   114.24  3.000
 YNG  H501  C50  C51   109.52  3.000
 YNG  H502  C50  N12   111.23  3.000
 YNG  H501  C50  N12   109.85  3.000
 YNG  C51   C50  N12   103.76  3.000
 YNG  H511  C51  C52   109.68  3.000
 YNG  H511  C51  C50   110.31  3.000
 YNG  C52   C51  C50   113.36  3.000
 YNG  H511  C51  C10   113.73  3.000
 YNG  C50   C51  C10   100.73  3.000
 YNG  C52   C51  C10   108.84  3.000
 YNG  H522  C52  H521  107.41  3.000
 YNG  H522  C52  N53   107.17  3.000
 YNG  H521  C52  N53   108.23  3.000
 YNG  H522  C52  C51   110.76  3.000
 YNG  H521  C52  C51   110.11  3.000
 YNG  N53   C52  C51   112.96  3.000
 YNG  H541  C54  N55   118.47  3.000
 YNG  H541  C54  N53   115.83  3.000
 YNG  N55   C54  N53   125.70  3.000
 YNG  N57   C56  N55   117.83  3.000
 YNG  N55   C56  C58   118.52  3.000
 YNG  N57   C56  C58   123.65  3.000
 YNG  N62   C58  C59   108.03  3.000
 YNG  C59   C58  C56   118.64  3.000
 YNG  N62   C58  C56   133.33  3.000
 YNG  N60   C59  N53   128.83  3.000
 YNG  N53   C59  C58   120.51  3.000
 YNG  N60   C59  C58   110.66  3.000
 YNG  H611  C61  N62   121.97  3.000
 YNG  H611  C61  N60   120.74  3.000
 YNG  N62   C61  N60   117.30  3.000
 YNG  H041  N04  C05   127.19  3.000
 YNG  H041  N04  C03   123.72  3.000
 YNG  C05   N04  C03   109.02  3.000
 YNG  H151  N15  C18   125.84  3.000
 YNG  H151  N15  C14   124.60  3.000
 YNG  C18   N15  C14   109.40  3.000
 YNG  C27   N28  C29   125.67  3.000
 YNG  C27   N28  C24   107.87  3.000
 YNG  C29   N28  C24   124.59  3.000
 YNG  C43   N42  C41   122.77  3.000
 YNG  C41   N42  C38   109.23  3.000
 YNG  C43   N42  C38   127.82  3.000
 YNG  H442  N44  H441  115.63  3.000
 YNG  H442  N44  C43   122.90  3.000
 YNG  H441  N44  C43   116.63  3.000
 YNG  H471  N47  C33   125.87  3.000
 YNG  H471  N47  C30   124.82  3.000
 YNG  C33   N47  C30   109.29  3.000
 YNG  C59   N53  C54   116.57  3.000
 YNG  C54   N53  C52   121.74  3.000
 YNG  C59   N53  C52   121.66  3.000
 YNG  C56   N55  C54   120.06  3.000
 YNG  C61   N60  C59   101.62  3.000
 YNG  C61   N62  C58   102.39  3.000
 YNG  H071  O07  C06   112.34  3.000
 YNG  C19   O20  C21   114.37  3.000
 YNG  H231  O23  C22   107.14  3.000
 YNG  C36   O35  C34   114.11  3.000
 YNG  H461  O46  C37   108.14  3.000
 YNG  H012  C01  H011  107.41  3.000
 YNG  H012  C01  H013  107.03  3.000
 YNG  H011  C01  H013  107.19  3.000
 YNG  H012  C01  C02   111.78  3.000
 YNG  H011  C01  C02   110.79  3.000
 YNG  H013  C01  C02   112.37  3.000
 YNG  O48   C29  N28   122.16  3.000
 YNG  N28   C29  C30   119.30  3.000
 YNG  O48   C29  C30   118.52  3.000
 YNG  H571  N57  H572  118.45  3.000
 YNG  H571  N57  C56   120.98  3.000
 YNG  H572  N57  C56   120.56  3.000
 YNG  O45   C43  N44   120.18  3.000
 YNG  N44   C43  N42   116.95  3.000
 YNG  O45   C43  N42   122.83  3.000
 YNG  H363  C36  H362  108.77  3.000
 YNG  H363  C36  H361  108.73  3.000
 YNG  H362  C36  H361  108.69  3.000
 YNG  H363  C36  O35   111.89  3.000
 YNG  H362  C36  O35   111.50  3.000
 YNG  H361  C36  O35   107.18  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
 YNG  CONST_01   C06   C08  C11  C10     0.00   0.0  0
 YNG  CONST_02   C03   C02  C09  C10   180.00   0.0  0
 YNG  CONST_03   C06   C05  C09  C10     0.00   0.0  0
 YNG  CONST_04   N04   C05  C09  C10   180.00   0.0  0
 YNG  CONST_05   C19   C18  N15  C14   180.00   0.0  0
 YNG  CONST_06   C17   C18  N15  C14     0.00   0.0  0
 YNG  CONST_07   C18   C17  C16  C14     0.00   0.0  0
 YNG  CONST_08   C25   C17  C16  C14   180.00   0.0  0
 YNG  CONST_09   C24   C22  C19  C18     0.00   0.0  0
 YNG  CONST_10   C16   C14  N15  C18     0.00   0.0  0
 YNG  CONST_11   C24   C25  C17  C18     0.00   0.0  0
 YNG  CONST_12   C16   C17  C25  C24   180.00   0.0  0
 YNG  CONST_13   C02   C09  C10  C11   180.00   0.0  0
 YNG  CONST_14   C05   C09  C10  C11     0.00   0.0  0
 YNG  CONST_15   C05   C06  C08  C11     0.00   0.0  0
 YNG  CONST_16   C06   C05  C09  C02   180.00   0.0  0
 YNG  CONST_17   N04   C05  C09  C02     0.00   0.0  0
 YNG  CONST_18   C05   N04  C03  C02     0.00   0.0  0
 YNG  CONST_19   C05   C09  C02  C03     0.00   0.0  0
 YNG  CONST_20   C09   C05  N04  C03     0.00   0.0  0
 YNG  CONST_21   C06   C05  N04  C03   180.00   0.0  0
 YNG  CONST_22   C09   C10  C11  C08     0.00   0.0  0
 YNG  CONST_23   C09   C05  C06  C08     0.00   0.0  0
 YNG  CONST_24   N04   C05  C06  C08   180.00   0.0  0
 YNG  CONST_25   N04   C03  C02  C09     0.00   0.0  0
 YNG  CONST_26   C19   C18  C17  C16   180.00   0.0  0
 YNG  CONST_27   N15   C18  C17  C16     0.00   0.0  0
 YNG  CONST_28   C22   C19  C18  C17     0.00   0.0  0
 YNG  CONST_29   C22   C24  C25  C17     0.00   0.0  0
 YNG  CONST_30   N15   C14  C16  C17     0.00   0.0  0
 YNG  CONST_31   C25   C24  C22  C19     0.00   0.0  0
 YNG  CONST_32   C25   C17  C18  C19     0.00   0.0  0
 YNG  CONST_33   N15   C18  C19  C22   180.00   0.0  0
 YNG  CONST_34   N15   C18  C17  C25   180.00   0.0  0
 YNG  CONST_35   C34   C33  N47  C30   180.00   0.0  0
 YNG  CONST_36   C32   C33  N47  C30     0.00   0.0  0
 YNG  CONST_37   C33   C32  C31  C30     0.00   0.0  0
 YNG  CONST_38   C39   C32  C31  C30   180.00   0.0  0
 YNG  CONST_39   C33   N47  C30  C31     0.00   0.0  0
 YNG  CONST_40   C34   C33  C32  C31   180.00   0.0  0
 YNG  CONST_41   N47   C33  C32  C31     0.00   0.0  0
 YNG  CONST_42   C38   C39  C32  C31   180.00   0.0  0
 YNG  CONST_43   C37   C34  C33  C32     0.00   0.0  0
 YNG  CONST_44   C37   C38  C39  C32     0.00   0.0  0
 YNG  CONST_45   N47   C30  C31  C32     0.00   0.0  0
 YNG  CONST_46   C38   C37  C34  C33     0.00   0.0  0
 YNG  CONST_47   C38   C39  C32  C33     0.00   0.0  0
 YNG  CONST_48   C39   C38  C37  C34     0.00   0.0  0
 YNG  CONST_49   C39   C32  C33  C34     0.00   0.0  0
 YNG  CONST_50   N47   C33  C34  C37   180.00   0.0  0
 YNG  CONST_51   N47   C33  C32  C39   180.00   0.0  0
 YNG  CONST_52   C58   C56  N55  C54     0.00   0.0  0
 YNG  CONST_53   N60   C59  N53  C54   180.00   0.0  0
 YNG  CONST_54   C58   C59  N53  C54     0.00   0.0  0
 YNG  CONST_55   C61   N62  C58  C56   180.00   0.0  0
 YNG  CONST_56   N60   C59  C58  C56   180.00   0.0  0
 YNG  CONST_57   N53   C59  C58  C56     0.00   0.0  0
 YNG  CONST_58   N53   C54  N55  C56     0.00   0.0  0
 YNG  CONST_59   N60   C61  N62  C58     0.00   0.0  0
 YNG  CONST_60   C61   N60  C59  C58     0.00   0.0  0
 YNG  CONST_61   N62   C61  N60  C59     0.00   0.0  0
 YNG  CONST_62   C61   N62  C58  C59     0.00   0.0  0
 YNG  CONST_63   N55   C56  C58  C59     0.00   0.0  0
 YNG  CONST_64   N55   C54  N53  C59     0.00   0.0  0
 YNG  CONST_65   N53   C59  N60  C61   180.00   0.0  0
 YNG  CONST_66   N62   C58  C59  N53   180.00   0.0  0
 YNG  CONST_67   N62   C58  C56  N55   180.00   0.0  0
 YNG  CONST_68   N62   C58  C59  N60     0.00   0.0  0
 YNG  CONST_69   C01   C02  C09  C10     0.00   0.0  0
 YNG  CONST_70   O23   C22  C19  C18   180.00   0.0  0
 YNG  CONST_71   C13   C14  N15  C18   180.00   0.0  0
 YNG  CONST_72   O20   C19  C22  C24   180.00   0.0  0
 YNG  CONST_73   C33   N47  C30  C29   180.00   0.0  0
 YNG  CONST_74   C32   C31  C30  C29   180.00   0.0  0
 YNG  CONST_75   O07   C06  C08  C11   180.00   0.0  0
 YNG  CONST_76   C17   C16  C14  C13   180.00   0.0  0
 YNG  CONST_77   C05   C09  C02  C01   180.00   0.0  0
 YNG  CONST_78   N04   C03  C02  C01   180.00   0.0  0
 YNG  CONST_79   O07   C06  C05  C09   180.00   0.0  0
 YNG  CONST_80   O20   C19  C18  C17   180.00   0.0  0
 YNG  CONST_81   O23   C22  C24  C25   180.00   0.0  0
 YNG  CONST_82   O35   C34  C33  C32   180.00   0.0  0
 YNG  CONST_83   O46   C37  C34  C33   180.00   0.0  0
 YNG  CONST_84   O35   C34  C37  C38   180.00   0.0  0
 YNG  CONST_85   O46   C37  C38  C39   180.00   0.0  0
 YNG  CONST_86   N60   C59  N53  C52     0.00   0.0  0
 YNG  CONST_87   C58   C59  N53  C52   180.00   0.0  0
 YNG  CONST_88   N55   C54  N53  C52   180.00   0.0  0
 YNG  CONST_89   N57   C56  N55  C54   180.00   0.0  0
 YNG  CONST_90   N57   C56  C58  C59   180.00   0.0  0
 YNG  CONST_91   O07   C06  C05  N04     0.00   0.0  0
 YNG  CONST_92   O20   C19  C18  N15     0.00   0.0  0
 YNG  CONST_93   O23   C22  C24  N28     0.00   0.0  0
 YNG  CONST_94   O46   C37  C38  N42     0.00   0.0  0
 YNG  CONST_95   O35   C34  C33  N47     0.00   0.0  0
 YNG  CONST_96   N62   C58  C56  N57     0.00   0.0  0
 YNG  CONST_98   C11   N12  C13  C14   180.00   0.0  0
 YNG  CONST_99   C30   C29  N28  C24   180.00   0.0  0
 YNG  CONST_101  H081  C08  C11  C10   180.00   0.0  0
 YNG  CONST_102  H081  C08  C11  N12     0.00   0.0  0
 YNG  CONST_103  H161  C16  C17  C18   180.00   0.0  0
 YNG  CONST_104  H041  N04  C03  C02   180.00   0.0  0
 YNG  CONST_105  H081  C08  C06  C05   180.00   0.0  0
 YNG  CONST_106  H031  C03  N04  C05   180.00   0.0  0
 YNG  CONST_107  H041  N04  C05  C06     0.00   0.0  0
 YNG  CONST_108  H031  C03  C02  C09   180.00   0.0  0
 YNG  CONST_109  H041  N04  C05  C09   180.00   0.0  0
 YNG  CONST_110  H151  N15  C14  C16   180.00   0.0  0
 YNG  CONST_111  H151  N15  C18  C17   180.00   0.0  0
 YNG  CONST_112  H151  N15  C18  C19     0.00   0.0  0
 YNG  CONST_113  H161  C16  C17  C25     0.00   0.0  0
 YNG  CONST_114  H471  N47  C30  C31   180.00   0.0  0
 YNG  CONST_115  H471  N47  C33  C32   180.00   0.0  0
 YNG  CONST_116  H311  C31  C32  C33   180.00   0.0  0
 YNG  CONST_117  H471  N47  C33  C34     0.00   0.0  0
 YNG  CONST_118  H311  C31  C32  C39     0.00   0.0  0
 YNG  CONST_119  H541  C54  N55  C56   180.00   0.0  0
 YNG  CONST_120  H611  C61  N62  C58   180.00   0.0  0
 YNG  CONST_121  H611  C61  N60  C59   180.00   0.0  0
 YNG  CONST_122  H541  C54  N53  C59   180.00   0.0  0
 YNG  CONST_123  H161  C16  C14  N15   180.00   0.0  0
 YNG  CONST_124  H311  C31  C30  N47   180.00   0.0  0
 YNG  CONST_125  O48   C29  N28  C24     0.00   0.0  0
 YNG  CONST_126  O49   C13  N12  C11     0.00   0.0  0
 YNG  CONST_128  O45   C43  N42  C38     0.00   0.0  0
 YNG  CONST_129  O45   C43  N42  C41   180.00   0.0  0
 YNG  CONST_131  N44   C43  N42  C38   180.00   0.0  0
 YNG  CONST_132  N44   C43  N42  C41     0.00   0.0  0
 YNG  CONST_133  H572  N57  C56  C58   180.00   0.0  0
 YNG  CONST_134  H571  N57  C56  C58     0.00   0.0  0
 YNG  CONST_135  H572  N57  C56  N55     0.00   0.0  0
 YNG  CONST_136  H571  N57  C56  N55   180.00   0.0  0
 YNG  CONST_137  H441  N44  C43  N42   180.00   0.0  0
 YNG  CONST_139  H441  N44  C43  O45     0.00   0.0  0
 YNG  Var_01     C50   N12  C11  C10    14.04  30.0  1
 YNG  Var_02     C26   C27  N28  C24   -24.22  30.0  1
 YNG  Var_03     C27   C26  C25  C24   -15.90  30.0  1
 YNG  Var_04     C51   C50  N12  C11   -27.71  30.0  1
 YNG  Var_05     C50   N12  C11  C08  -163.81  30.0  1
 YNG  Var_06     C27   C26  C25  C17   164.50  30.0  1
 YNG  Var_07     C27   N28  C24  C22  -161.73  30.0  1
 YNG  Var_08     C27   N28  C24  C25    14.84  30.0  1
 YNG  Var_09     N28   C27  C26  C25    23.64  30.0  1
 YNG  Var_10     C41   C40  C39  C32   167.21  30.0  1
 YNG  Var_11     C41   N42  C38  C37  -166.48  30.0  1
 YNG  Var_12     C40   C41  N42  C38   -16.97  30.0  1
 YNG  Var_13     C41   C40  C39  C38   -12.17  30.0  1
 YNG  Var_14     C41   N42  C38  C39     9.73  30.0  1
 YNG  Var_15     N42   C41  C40  C39    17.05  30.0  1
 YNG  Var_16     C13   N12  C11  C10  -151.35  30.0  1
 YNG  Var_17     N15   C14  C13  N12  -153.64  30.0  2
 YNG  Var_18     C16   C14  C13  N12    31.11  30.0  2
 YNG  Var_19     C29   N28  C27  C26   140.70  30.0  1
 YNG  Var_20     C22   C24  N28  C29    33.16  30.0  1
 YNG  Var_21     C25   C24  N28  C29  -150.28  30.0  1
 YNG  Var_22     C51   C50  N12  C13   137.39  30.0  1
 YNG  Var_23     C08   C11  N12  C13    30.81  30.0  1
 YNG  Var_24     N28   C29  C30  C31    30.06  30.0  2
 YNG  Var_25     C43   N42  C38  C37    18.27  30.0  1
 YNG  Var_26     C43   N42  C38  C39  -165.52  30.0  1
 YNG  Var_27     C43   N42  C41  C40   158.57  30.0  1
 YNG  Var_28     C59   N53  C52  C51    98.34  30.0  2
 YNG  Var_29     C54   N53  C52  C51   -79.61  30.0  2
 YNG  Var_30     N47   C30  C29  N28  -158.99  30.0  2
 YNG  Var_31     H271  C27  N28  C24    94.18  30.0  1
 YNG  Var_32     H272  C27  N28  C24  -145.91  30.0  1
 YNG  Var_33     H262  C26  C25  C24  -135.92  30.0  1
 YNG  Var_34     H261  C26  C25  C24   103.16  30.0  1
 YNG  Var_35     H501  C50  N12  C11    89.30  30.0  1
 YNG  Var_36     H502  C50  N12  C11  -150.97  30.0  1
 YNG  Var_37     H262  C26  C25  C17    44.48  30.0  1
 YNG  Var_38     H261  C26  C25  C17   -76.43  30.0  1
 YNG  Var_39     H271  C27  C26  C25   -93.92  30.0  1
 YNG  Var_40     H272  C27  C26  C25   143.80  30.0  1
 YNG  Var_41     H402  C40  C39  C32   -73.21  30.0  1
 YNG  Var_42     H401  C40  C39  C32    46.90  30.0  1
 YNG  Var_43     H411  C41  N42  C38   102.73  30.0  1
 YNG  Var_44     H412  C41  N42  C38  -137.49  30.0  1
 YNG  Var_45     H402  C40  C39  C38   107.41  30.0  1
 YNG  Var_46     H401  C40  C39  C38  -132.48  30.0  1
 YNG  Var_47     H411  C41  C40  C39  -101.78  30.0  1
 YNG  Var_48     H412  C41  C40  C39   136.80  30.0  1
 YNG  Var_49     H262  C26  C27  N28   144.79  30.0  1
 YNG  Var_50     H261  C26  C27  N28   -94.93  30.0  1
 YNG  Var_51     H402  C40  C41  N42  -101.95  30.0  1
 YNG  Var_52     H401  C40  C41  N42   138.07  30.0  1
 YNG  Var_53     C21   O20  C19  C18   -93.33  30.0  2
 YNG  Var_54     C22   C19  O20  C21    86.72  30.0  2
 YNG  Var_55     O49   C13  C14  C16  -148.26  30.0  2
 YNG  Var_56     O48   C29  C30  C31  -148.59  30.0  2
 YNG  Var_57     C36   O35  C34  C33    99.26  30.0  2
 YNG  Var_58     C37   C34  O35  C36   -82.97  30.0  2
 YNG  Var_59     O49   C13  C14  N15    26.99  30.0  2
 YNG  Var_60     O48   C29  C30  N47    22.35  30.0  2
 YNG  Var_61     H271  C27  N28  C29  -100.91  30.0  1
 YNG  Var_62     H272  C27  N28  C29    19.00  30.0  1
 YNG  Var_63     H501  C50  N12  C13  -105.60  30.0  1
 YNG  Var_64     H502  C50  N12  C13    14.13  30.0  1
 YNG  Var_65     H013  C01  C02  C03  -118.33  30.0  2
 YNG  Var_66     H011  C01  C02  C03     1.55  30.0  2
 YNG  Var_67     H012  C01  C02  C03   121.31  30.0  2
 YNG  Var_68     H013  C01  C02  C09    63.28  30.0  2
 YNG  Var_69     H011  C01  C02  C09  -176.84  30.0  2
 YNG  Var_70     H012  C01  C02  C09   -57.08  30.0  2
 YNG  Var_71     H411  C41  N42  C43   -81.74  30.0  1
 YNG  Var_72     H412  C41  N42  C43    38.05  30.0  1
 YNG  Var_73     H541  C54  N53  C52    -2.57  30.0  1
 YNG  Var_74     H521  C52  N53  C54    42.58  30.0  2
 YNG  Var_75     H522  C52  N53  C54   158.13  30.0  2
 YNG  Var_76     H521  C52  N53  C59  -139.48  30.0  2
 YNG  Var_77     H522  C52  N53  C59   -23.92  30.0  2
 YNG  Var_78     H212  C21  O20  C19   177.31  30.0  3
 YNG  Var_79     H211  C21  O20  C19   -63.61  30.0  3
 YNG  Var_80     H213  C21  O20  C19    58.42  30.0  3
 YNG  Var_81     H361  C36  O35  C34  -177.83  30.0  3
 YNG  Var_82     H362  C36  O35  C34   -59.01  30.0  3
 YNG  Var_83     H363  C36  O35  C34    63.06  30.0  3

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
 YNG  chir_01  C51  C52  C50  C10  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
 YNG  plan-1  C14   0.020
 YNG  plan-1  C18   0.020
 YNG  plan-1  C24   0.020
 YNG  plan-1  C26   0.020
 YNG  plan-1  C13   0.020
 YNG  plan-1  C16   0.020
 YNG  plan-1  C17   0.020
 YNG  plan-1  C19   0.020
 YNG  plan-1  C22   0.020
 YNG  plan-1  C25   0.020
 YNG  plan-1  N15   0.020
 YNG  plan-1  N28   0.020
 YNG  plan-1  O20   0.020
 YNG  plan-1  O23   0.020
 YNG  plan-1  H161  0.020
 YNG  plan-1  H151  0.020
 YNG  plan-2  C10   0.020
 YNG  plan-2  N12   0.020
 YNG  plan-2  C11   0.020
 YNG  plan-2  C02   0.020
 YNG  plan-2  C03   0.020
 YNG  plan-2  C05   0.020
 YNG  plan-2  C06   0.020
 YNG  plan-2  C08   0.020
 YNG  plan-2  C09   0.020
 YNG  plan-2  C51   0.020
 YNG  plan-2  N04   0.020
 YNG  plan-2  O07   0.020
 YNG  plan-2  H031  0.020
 YNG  plan-2  H081  0.020
 YNG  plan-2  H041  0.020
 YNG  plan-2  C01   0.020
 YNG  plan-3  C30   0.020
 YNG  plan-3  C31   0.020
 YNG  plan-3  C32   0.020
 YNG  plan-3  C33   0.020
 YNG  plan-3  C34   0.020
 YNG  plan-3  C37   0.020
 YNG  plan-3  C38   0.020
 YNG  plan-3  C39   0.020
 YNG  plan-3  C40   0.020
 YNG  plan-3  N42   0.020
 YNG  plan-3  N47   0.020
 YNG  plan-3  O35   0.020
 YNG  plan-3  O46   0.020
 YNG  plan-3  H311  0.020
 YNG  plan-3  H471  0.020
 YNG  plan-3  C29   0.020
 YNG  plan-4  N12   0.020
 YNG  plan-4  C14   0.020
 YNG  plan-4  C11   0.020
 YNG  plan-4  C13   0.020
 YNG  plan-4  C50   0.020
 YNG  plan-4  O49   0.020
 YNG  plan-5  C24   0.020
 YNG  plan-5  C27   0.020
 YNG  plan-5  C30   0.020
 YNG  plan-5  N28   0.020
 YNG  plan-5  C29   0.020
 YNG  plan-5  O48   0.020
 YNG  plan-6  C38   0.020
 YNG  plan-6  C41   0.020
 YNG  plan-6  N42   0.020
 YNG  plan-6  N44   0.020
 YNG  plan-6  O45   0.020
 YNG  plan-6  H441  0.020
 YNG  plan-6  H442  0.020
 YNG  plan-6  C43   0.020
 YNG  plan-7  C56   0.020
 YNG  plan-7  H572  0.020
 YNG  plan-7  H571  0.020
 YNG  plan-7  N57   0.020
 YNG  plan-8  C54   0.020
 YNG  plan-8  C56   0.020
 YNG  plan-8  N55   0.020

