# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 26 08:17:09 2022
#   Inital geometry file: a 162 line input string
#   Ligand name: 4-methoxy-N-[(2S)-4-methyl-1-oxo-1-({(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl}amino)pentan-2-yl]-1H-indole-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCCNC3=O)C(C)=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
 YWJ  YWJ  4-methoxy-N-[(2S)-4-methyl-1-oxo-1-({(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl}amino)pentan-2-yl]-1H-indole-2-carboxamide  ligand  68  34  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_YWJ
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
 YWJ  C10   C  CH3   0  -0.661   9.7397  22.0548  48.2257
 YWJ  C13   C  CR5   0   0.257  10.4985  27.0669  50.6029
 YWJ  C15   C  CR56  0  -0.028  12.3201  27.8809  51.6167
 YWJ  C20   C  CR16  0  -0.259  13.1680  30.5025  51.8941
 YWJ  C21   C  CR16  0  -0.331  11.9981  30.2871  51.2046
 YWJ  C22   C  CR56  0   0.369  11.5870  28.9551  51.0736
 YWJ  C26   C  CH2   0  -0.423   3.9404  26.0375  49.0714
 YWJ  C28   C  CH2   0  -0.452   5.0212  28.0251  50.2543
 YWJ  C02   C  C     0   0.423   3.6192  23.7585  50.1545
 YWJ  C03   C  CH1   0  -0.236   4.5141  24.9922  50.0245
 YWJ  C05   C  C     0   0.576   6.9223  24.6974  50.4658
 YWJ  C06   C  CH1   0  -0.204   8.2324  24.1809  49.8661
 YWJ  C07   C  CH2   0  -0.447   8.4193  22.7225  50.2865
 YWJ  C08   C  CH1   0  -0.237   9.6781  22.0383  49.7486
 YWJ  C09   C  CH3   0  -0.649   9.7320  20.6072  50.2744
 YWJ  C14   C  CR15  0  -0.407  11.6123  26.6883  51.3086
 YWJ  C16   C  CR6   0   0.313  13.5189  28.1402  52.3107
 YWJ  C19   C  CR16  0  -0.420  13.9312  29.4526  52.4451
 YWJ  C27   C  CH1   0  -0.390   4.8185  27.2818  48.9363
 YWJ  C29   C  CH2   0  -0.470   5.7683  29.3250  50.0151
 YWJ  C30   C  CH2   0  -0.259   4.9395  30.2306  49.1306
 YWJ  C32   C  C     0   0.564   4.2729  28.1821  47.8345
 YWJ  N04   N  NH1   0  -0.633   5.8543  24.6010  49.6539
 YWJ  N11   N  NH1   0  -0.657   9.3350  24.9880  50.3216
 YWJ  N23   N  NR15  0  -0.725  10.4960  28.4291  50.4625
 YWJ  N31   N  NH1   0  -0.631   4.4293  29.5096  47.9790
 YWJ  O01   O  O     0  -0.383   2.4765  23.7674  49.7641
 YWJ  O17   O  O2    0  -0.458  14.1628  27.0639  52.7893
 YWJ  O25   O  O     0  -0.480   6.8714  25.1070  51.6130
 YWJ  O33   O  O     0  -0.501   3.7483  27.7125  46.8310
 YWJ  H103  H  HCH3  0   0.232  10.6158  21.5111  47.8694
 YWJ  H102  H  HCH3  0   0.216   8.8559  21.5783  47.7945
 YWJ  H101  H  HCH3  0   0.231   9.8037  23.0671  47.8246
 YWJ  H201  H  HCR6  0   0.255  13.5266  31.5154  52.0244
 YWJ  H211  H  HCR6  0   0.257  11.4241  31.1035  50.7874
 YWJ  H261  H  HCH2  0   0.246   2.9511  26.3298  49.4300
 YWJ  H262  H  HCH2  0   0.249   3.7967  25.5841  48.0894
 YWJ  H282  H  HCH2  0   0.228   4.0509  28.2337  50.7188
 YWJ  H281  H  HCH2  0   0.253   5.5764  27.4011  50.9547
 YWJ  H031  H  HCH1  0   0.299   4.5763  25.4018  51.0385
 YWJ  H061  H  HCH1  0   0.277   8.1793  24.2376  48.7755
 YWJ  H071  H  HCH2  0   0.252   7.5418  22.1631  49.9464
 YWJ  H072  H  HCH2  0   0.247   8.4154  22.6678  51.3801
 YWJ  H081  H  HCH1  0   0.224  10.5580  22.5664  50.1318
 YWJ  H092  H  HCH3  0   0.226   9.7105  20.5792  51.3651
 YWJ  H091  H  HCH3  0   0.216   8.8814  20.0268  49.9096
 YWJ  H093  H  HCH3  0   0.229  10.6422  20.1034  49.9465
 YWJ  H141  H  HCR5  0   0.262  11.9017  25.6814  51.5654
 YWJ  H182  H  HCH3  0   0.258  15.7171  26.2793  53.8018
 YWJ  H183  H  HCH3  0   0.228  16.1315  27.7402  52.8862
 YWJ  H181  H  HCH3  0   0.228  15.2105  27.8698  54.4007
 YWJ  H191  H  HCR6  0   0.273  14.8418  29.7034  52.9717
 YWJ  H271  H  HCH1  0   0.274   5.8085  26.9698  48.5790
 YWJ  H291  H  HCH2  0   0.234   6.7338  29.1146  49.5468
 YWJ  H292  H  HCH2  0   0.248   5.9735  29.8389  50.9551
 YWJ  H301  H  HCH2  0   0.249   5.5303  31.0752  48.7731
 YWJ  H302  H  HCH2  0   0.230   4.1055  30.6431  49.7073
 YWJ  H341  H  HCH3  0   0.265   3.4665  21.8483  51.1158
 YWJ  H343  H  HCH3  0   0.274   4.9150  22.0584  50.1231
 YWJ  H1    H  HCH3  0   0.261   4.8273  22.8433  51.6871
 YWJ  H041  H  HNH1  0   0.406   5.9960  24.2894  48.7039
 YWJ  H111  H  HNH1  0   0.414   9.9065  24.6316  51.0717
 YWJ  H2    H  HNR5  0   0.410   9.7768  28.9498  49.9853
 YWJ  H3    H  HNH1  0   0.388   4.0482  30.0695  47.2301
 YWJ  C12   C  C     0   0.501   9.3959  26.2949  50.0100
 YWJ  C34   C  CH3   0  -0.779   4.2354  22.5575  50.8169
 YWJ  O24   O  O     0  -0.486   8.5862  26.8321  49.2623
 YWJ  C18   C  CH3   0  -0.434  15.3658  27.2641  53.5041

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
 YWJ  O33  C32   double    1.226  0.020  1.226
 YWJ  C32  N31   single    1.345  0.020  1.345
 YWJ  C32  C27   single    1.524  0.020  1.524
 YWJ  C10  C08   single    1.524  0.020  1.524
 YWJ  N31  C30   single    1.451  0.020  1.451
 YWJ  O24  C12   double    1.226  0.020  1.226
 YWJ  C26  C27   single    1.529  0.020  1.529
 YWJ  C26  C03   single    1.527  0.020  1.527
 YWJ  C27  C28   single    1.527  0.020  1.527
 YWJ  N04  C03   single    1.444  0.020  1.444
 YWJ  N04  C05   single    1.345  0.020  1.345
 YWJ  C12  C13   single    1.471  0.020  1.471
 YWJ  C12  N11   single    1.345  0.020  1.345
 YWJ  N23  C13   aromatic  1.369  0.020  1.369
 YWJ  N23  C22   aromatic  1.357  0.020  1.357
 YWJ  C34  C02   single    1.504  0.020  1.504
 YWJ  C08  C07   single    1.530  0.020  1.530
 YWJ  C08  C09   single    1.526  0.020  1.526
 YWJ  C02  O01   double    1.208  0.020  1.208
 YWJ  C02  C03   single    1.530  0.020  1.530
 YWJ  C06  C05   single    1.531  0.020  1.531
 YWJ  C06  N11   single    1.440  0.020  1.440
 YWJ  C06  C07   single    1.529  0.020  1.529
 YWJ  C30  C29   single    1.513  0.020  1.513
 YWJ  C13  C14   aromatic  1.372  0.020  1.372
 YWJ  C21  C22   aromatic  1.400  0.020  1.400
 YWJ  C21  C20   aromatic  1.375  0.020  1.375
 YWJ  C22  C15   aromatic  1.409  0.020  1.409
 YWJ  C05  O25   double    1.219  0.020  1.219
 YWJ  C28  C29   single    1.518  0.020  1.518
 YWJ  C20  C19   aromatic  1.410  0.020  1.410
 YWJ  C14  C15   aromatic  1.421  0.020  1.421
 YWJ  C15  C16   aromatic  1.409  0.020  1.409
 YWJ  C19  C16   aromatic  1.382  0.020  1.382
 YWJ  C16  O17   single    1.342  0.020  1.342
 YWJ  O17  C18   single    1.414  0.020  1.414
 YWJ  C10  H103  single    0.970  0.020  1.090
 YWJ  C10  H102  single    0.970  0.020  1.090
 YWJ  C10  H101  single    0.970  0.020  1.090
 YWJ  C20  H201  single    0.930  0.020  1.080
 YWJ  C21  H211  single    0.930  0.020  1.080
 YWJ  C26  H261  single    0.970  0.020  1.090
 YWJ  C26  H262  single    0.970  0.020  1.090
 YWJ  C28  H282  single    0.970  0.020  1.090
 YWJ  C28  H281  single    0.970  0.020  1.090
 YWJ  C03  H031  single    0.970  0.020  1.090
 YWJ  C06  H061  single    0.970  0.020  1.090
 YWJ  C07  H071  single    0.970  0.020  1.090
 YWJ  C07  H072  single    0.970  0.020  1.090
 YWJ  C08  H081  single    0.970  0.020  1.090
 YWJ  C09  H092  single    0.970  0.020  1.090
 YWJ  C09  H091  single    0.970  0.020  1.090
 YWJ  C09  H093  single    0.970  0.020  1.090
 YWJ  C14  H141  single    0.930  0.020  1.080
 YWJ  C18  H182  single    0.970  0.020  1.090
 YWJ  C18  H183  single    0.970  0.020  1.090
 YWJ  C18  H181  single    0.970  0.020  1.090
 YWJ  C19  H191  single    0.930  0.020  1.080
 YWJ  C27  H271  single    0.970  0.020  1.090
 YWJ  C29  H291  single    0.970  0.020  1.090
 YWJ  C29  H292  single    0.970  0.020  1.090
 YWJ  C30  H301  single    0.970  0.020  1.090
 YWJ  C30  H302  single    0.970  0.020  1.090
 YWJ  C34  H341  single    0.970  0.020  1.090
 YWJ  C34  H343  single    0.970  0.020  1.090
 YWJ  C34  H1    single    0.970  0.020  1.090
 YWJ  N04  H041  single    0.860  0.020  1.020
 YWJ  N11  H111  single    0.860  0.020  1.020
 YWJ  N23  H2    single    0.860  0.020  1.020
 YWJ  N31  H3    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
 YWJ  H101  C10  H102  107.88  3.000
 YWJ  H101  C10  H103  107.18  3.000
 YWJ  H102  C10  H103  107.66  3.000
 YWJ  H101  C10  C08   112.32  3.000
 YWJ  H102  C10  C08   110.90  3.000
 YWJ  H103  C10  C08   110.69  3.000
 YWJ  N23   C13  C14   109.19  3.000
 YWJ  C14   C13  C12   132.16  3.000
 YWJ  N23   C13  C12   118.65  3.000
 YWJ  C16   C15  C14   133.25  3.000
 YWJ  C16   C15  C22   119.47  3.000
 YWJ  C14   C15  C22   107.28  3.000
 YWJ  H201  C20  C19   118.06  3.000
 YWJ  H201  C20  C21   119.27  3.000
 YWJ  C19   C20  C21   122.67  3.000
 YWJ  H211  C21  C22   121.75  3.000
 YWJ  H211  C21  C20   121.78  3.000
 YWJ  C22   C21  C20   116.47  3.000
 YWJ  N23   C22  C21   130.32  3.000
 YWJ  C21   C22  C15   122.44  3.000
 YWJ  N23   C22  C15   107.24  3.000
 YWJ  H262  C26  H261  106.71  3.000
 YWJ  H262  C26  C27   109.53  3.000
 YWJ  H261  C26  C27   109.36  3.000
 YWJ  H262  C26  C03   109.08  3.000
 YWJ  H261  C26  C03   108.58  3.000
 YWJ  C27   C26  C03   113.37  3.000
 YWJ  H281  C28  H282  106.72  3.000
 YWJ  H281  C28  C29   109.92  3.000
 YWJ  H282  C28  C29   109.84  3.000
 YWJ  H281  C28  C27   110.10  3.000
 YWJ  H282  C28  C27   109.94  3.000
 YWJ  C29   C28  C27   110.25  3.000
 YWJ  O01   C02  C34   122.42  3.000
 YWJ  O01   C02  C03   121.34  3.000
 YWJ  C34   C02  C03   116.23  3.000
 YWJ  H031  C03  N04   106.62  3.000
 YWJ  H031  C03  C02   104.85  3.000
 YWJ  N04   C03  C02   110.26  3.000
 YWJ  H031  C03  C26   110.07  3.000
 YWJ  C02   C03  C26   112.67  3.000
 YWJ  N04   C03  C26   111.96  3.000
 YWJ  O25   C05  N04   123.98  3.000
 YWJ  O25   C05  C06   121.18  3.000
 YWJ  N04   C05  C06   114.77  3.000
 YWJ  H061  C06  N11   108.88  3.000
 YWJ  H061  C06  C07   109.25  3.000
 YWJ  N11   C06  C07   110.72  3.000
 YWJ  H061  C06  C05   109.38  3.000
 YWJ  C07   C06  C05   108.58  3.000
 YWJ  N11   C06  C05   110.01  3.000
 YWJ  H072  C07  H071  106.37  3.000
 YWJ  H072  C07  C08   109.36  3.000
 YWJ  H071  C07  C08   108.76  3.000
 YWJ  H072  C07  C06   108.77  3.000
 YWJ  H071  C07  C06   107.69  3.000
 YWJ  C08   C07  C06   115.48  3.000
 YWJ  H081  C08  C09   107.66  3.000
 YWJ  H081  C08  C07   108.80  3.000
 YWJ  C09   C08  C07   109.11  3.000
 YWJ  H081  C08  C10   108.17  3.000
 YWJ  C09   C08  C10   110.68  3.000
 YWJ  C07   C08  C10   112.31  3.000
 YWJ  H093  C09  H091  107.70  3.000
 YWJ  H093  C09  H092  107.76  3.000
 YWJ  H091  C09  H092  107.75  3.000
 YWJ  H093  C09  C08   111.05  3.000
 YWJ  H091  C09  C08   110.84  3.000
 YWJ  H092  C09  C08   111.58  3.000
 YWJ  H141  C14  C15   126.75  3.000
 YWJ  H141  C14  C13   126.72  3.000
 YWJ  C15   C14  C13   106.52  3.000
 YWJ  O17   C16  C19   125.70  3.000
 YWJ  O17   C16  C15   115.85  3.000
 YWJ  C19   C16  C15   118.45  3.000
 YWJ  H191  C19  C16   121.25  3.000
 YWJ  H191  C19  C20   118.25  3.000
 YWJ  C16   C19  C20   120.50  3.000
 YWJ  H271  C27  C32   104.80  3.000
 YWJ  H271  C27  C28   107.43  3.000
 YWJ  C32   C27  C28   112.59  3.000
 YWJ  H271  C27  C26   108.39  3.000
 YWJ  C28   C27  C26   113.34  3.000
 YWJ  C32   C27  C26   109.82  3.000
 YWJ  H292  C29  H291  107.07  3.000
 YWJ  H292  C29  C30   108.96  3.000
 YWJ  H291  C29  C30   110.39  3.000
 YWJ  H292  C29  C28   111.11  3.000
 YWJ  H291  C29  C28   109.71  3.000
 YWJ  C30   C29  C28   109.58  3.000
 YWJ  H302  C30  H301  107.07  3.000
 YWJ  H302  C30  N31   109.72  3.000
 YWJ  H301  C30  N31   108.36  3.000
 YWJ  H302  C30  C29   109.56  3.000
 YWJ  H301  C30  C29   111.00  3.000
 YWJ  N31   C30  C29   111.04  3.000
 YWJ  O33   C32  N31   121.07  3.000
 YWJ  N31   C32  C27   117.64  3.000
 YWJ  O33   C32  C27   121.25  3.000
 YWJ  H041  N04  C05   118.59  3.000
 YWJ  H041  N04  C03   117.07  3.000
 YWJ  C05   N04  C03   124.23  3.000
 YWJ  H111  N11  C12   119.36  3.000
 YWJ  H111  N11  C06   118.11  3.000
 YWJ  C12   N11  C06   120.39  3.000
 YWJ  H2    N23  C22   125.93  3.000
 YWJ  H2    N23  C13   124.31  3.000
 YWJ  C22   N23  C13   109.76  3.000
 YWJ  H3    N31  C32   115.08  3.000
 YWJ  H3    N31  C30   116.47  3.000
 YWJ  C32   N31  C30   128.08  3.000
 YWJ  C18   O17  C16   118.35  3.000
 YWJ  O24   C12  N11   122.49  3.000
 YWJ  N11   C12  C13   116.78  3.000
 YWJ  O24   C12  C13   120.72  3.000
 YWJ  H1    C34  H343  106.80  3.000
 YWJ  H1    C34  H341  109.58  3.000
 YWJ  H343  C34  H341  108.46  3.000
 YWJ  H1    C34  C02   111.38  3.000
 YWJ  H343  C34  C02   109.89  3.000
 YWJ  H341  C34  C02   110.62  3.000
 YWJ  H181  C18  H183  108.77  3.000
 YWJ  H181  C18  H182  108.86  3.000
 YWJ  H183  C18  H182  108.84  3.000
 YWJ  H181  C18  O17   111.86  3.000
 YWJ  H183  C18  O17   111.84  3.000
 YWJ  H182  C18  O17   106.57  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
 YWJ  CONST_01  C21   C22  N23  C13   180.00   0.0  0
 YWJ  CONST_02  C15   C22  N23  C13     0.00   0.0  0
 YWJ  CONST_03  C22   C15  C14  C13     0.00   0.0  0
 YWJ  CONST_04  C16   C15  C14  C13   180.00   0.0  0
 YWJ  CONST_05  C20   C21  C22  C15     0.00   0.0  0
 YWJ  CONST_06  N23   C13  C14  C15     0.00   0.0  0
 YWJ  CONST_07  C20   C19  C16  C15     0.00   0.0  0
 YWJ  CONST_08  N23   C22  C21  C20   180.00   0.0  0
 YWJ  CONST_09  C14   C15  C22  C21   180.00   0.0  0
 YWJ  CONST_10  C16   C15  C22  C21     0.00   0.0  0
 YWJ  CONST_11  C16   C19  C20  C21     0.00   0.0  0
 YWJ  CONST_12  C14   C13  N23  C22     0.00   0.0  0
 YWJ  CONST_13  C19   C20  C21  C22     0.00   0.0  0
 YWJ  CONST_14  C19   C16  C15  C22     0.00   0.0  0
 YWJ  CONST_15  N23   C22  C15  C14     0.00   0.0  0
 YWJ  CONST_16  C19   C16  C15  C14   180.00   0.0  0
 YWJ  CONST_17  N23   C22  C15  C16   180.00   0.0  0
 YWJ  CONST_18  C30   N31  C32  C27     0.00   0.0  0
 YWJ  CONST_19  C12   C13  C14  C15   180.00   0.0  0
 YWJ  CONST_20  O17   C16  C19  C20   180.00   0.0  0
 YWJ  CONST_21  C12   C13  N23  C22   180.00   0.0  0
 YWJ  CONST_22  O17   C16  C15  C22   180.00   0.0  0
 YWJ  CONST_23  O17   C16  C15  C14     0.00   0.0  0
 YWJ  CONST_24  O33   C32  N31  C30   180.00   0.0  0
 YWJ  CONST_25  H2    N23  C22  C15   180.00   0.0  0
 YWJ  CONST_26  H211  C21  C22  C15   180.00   0.0  0
 YWJ  CONST_27  H191  C19  C16  C15   180.00   0.0  0
 YWJ  CONST_28  H201  C20  C21  C22   180.00   0.0  0
 YWJ  CONST_29  H141  C14  C15  C22   180.00   0.0  0
 YWJ  CONST_30  H3    N31  C32  C27   180.00   0.0  0
 YWJ  CONST_31  C06   N11  C12  C13   180.00   0.0  0
 YWJ  CONST_32  H111  N11  C12  C13     0.00   0.0  0
 YWJ  CONST_33  C06   C05  N04  C03   180.00   0.0  0
 YWJ  CONST_34  O25   C05  N04  C03     0.00   0.0  0
 YWJ  CONST_35  O24   C12  N11  C06     0.00   0.0  0
 YWJ  CONST_36  H041  N04  C05  C06     0.00   0.0  0
 YWJ  Var_01    N31   C30  C29  C28   -47.54  30.0  1
 YWJ  Var_02    C30   C29  C28  C27    62.95  30.0  1
 YWJ  Var_03    C32   N31  C30  C29    21.01  30.0  1
 YWJ  Var_04    O24   C12  C13  C14  -170.18  30.0  2
 YWJ  Var_05    C19   C16  O17  C18     0.42  30.0  2
 YWJ  Var_06    H182  C18  O17  C16   179.80  30.0  3
 YWJ  Var_07    C06   C07  C08  C10   -57.93  30.0  3
 YWJ  Var_08    H092  C09  C08  C10   178.78  30.0  3
 YWJ  Var_09    H341  C34  C02  C03   163.98  30.0  3
 YWJ  Var_10    H103  C10  C08  C07  -176.72  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
 YWJ  chir_01  C03  C26  N04  C02  positiv
 YWJ  chir_02  C06  N11  C05  C07  positiv
 YWJ  chir_03  C27  C32  C26  C28  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
 YWJ  plan-1  C13   0.020
 YWJ  plan-1  C15   0.020
 YWJ  plan-1  C20   0.020
 YWJ  plan-1  C21   0.020
 YWJ  plan-1  C22   0.020
 YWJ  plan-1  C14   0.020
 YWJ  plan-1  C16   0.020
 YWJ  plan-1  C19   0.020
 YWJ  plan-1  N23   0.020
 YWJ  plan-1  O17   0.020
 YWJ  plan-1  H201  0.020
 YWJ  plan-1  H211  0.020
 YWJ  plan-1  H141  0.020
 YWJ  plan-1  H191  0.020
 YWJ  plan-1  H2    0.020
 YWJ  plan-1  C12   0.020
 YWJ  plan-2  C13   0.020
 YWJ  plan-2  C06   0.020
 YWJ  plan-2  N11   0.020
 YWJ  plan-2  H111  0.020
 YWJ  plan-2  C12   0.020
 YWJ  plan-2  O24   0.020
 YWJ  plan-3  C02   0.020
 YWJ  plan-3  C03   0.020
 YWJ  plan-3  O01   0.020
 YWJ  plan-3  C34   0.020
 YWJ  plan-4  C03   0.020
 YWJ  plan-4  C05   0.020
 YWJ  plan-4  C06   0.020
 YWJ  plan-4  N04   0.020
 YWJ  plan-4  O25   0.020
 YWJ  plan-4  H041  0.020
 YWJ  plan-5  C27   0.020
 YWJ  plan-5  C30   0.020
 YWJ  plan-5  C32   0.020
 YWJ  plan-5  N31   0.020
 YWJ  plan-5  O33   0.020
 YWJ  plan-5  H3    0.020

