# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Jul 27 18:19:29 2021
#   Inital geometry file: a 166 line input string
#   Ligand name: 4-({[(3R,4R)-4-{[3-methyl-5-(5-methylpyridin-3-yl)-2-oxo-1,2-dihydro-1,7-naphthyridin-8-yl]amino}piperidin-3-yl]oxy}methyl)-1lambda~6~-thiane-1,1-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cncc(c1)c2cnc(N[C@@H]3CCNC[C@H]3OCC4CC[S](=O)(=O)CC4)c5NC(=O)C(=Cc25)C
#
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
 YD4  YD4  4-({[(3R,4R)-4-{[3-methyl-5-(5-methylpyridin-3-yl)-2-oxo-1,2-dihydro-1,7-naphthyridin-8-yl]amino}piperidin-3-yl]oxy}methyl)-1lambda~6~-thiane-1,1-dione  ligand  69  36  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_YD4
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
 YD4  O3   O  O     0  -0.476  11.7088  -37.1649  -14.9721
 YD4  C22  C  CR6   0   0.506  12.1534  -36.4056  -15.8232
 YD4  N3   N  NR16  0  -0.757  13.0967  -36.8303  -16.7195
 YD4  C23  C  CR6   0  -0.091  11.7480  -35.0101  -15.9629
 YD4  C24  C  CH3   0  -0.711  10.7783  -34.4810  -14.9621
 YD4  C25  C  CR16  0  -0.224  12.2703  -34.2584  -16.9532
 YD4  C26  C  CR66  0   0.130  13.2463  -34.7588  -17.8784
 YD4  C6   C  CR6   0  -0.065  13.8689  -33.9581  -18.8658
 YD4  C4   C  CR6   0  -0.055  13.4818  -32.5635  -19.1344
 YD4  C3   C  CR16  0  -0.111  12.1700  -32.2184  -19.4635
 YD4  N    N  N     0  -0.392  11.7899  -30.9838  -19.7489
 YD4  C2   C  CR16  0  -0.108  12.7061  -30.0225  -19.7276
 YD4  C5   C  CR16  0  -0.231  14.4219  -31.5390  -19.1201
 YD4  C1   C  CR6   0   0.023  14.0460  -30.2348  -19.4225
 YD4  C    C  CH3   0  -0.726  15.0345  -29.1095  -19.4018
 YD4  C21  C  CR66  0   0.202  13.6709  -36.0724  -17.7129
 YD4  C9   C  CR6   0   0.523  14.7467  -36.5658  -18.5069
 YD4  N8   N  N     0  -0.458  15.3180  -35.7894  -19.4058
 YD4  C7   C  CR16  0  -0.115  14.8933  -34.5389  -19.5775
 YD4  N1   N  NH1   0  -0.697  15.2019  -37.8400  -18.3690
 YD4  C10  C  CH1   0  -0.088  16.5214  -38.2655  -18.7823
 YD4  C14  C  CH1   0   0.040  17.5368  -38.1689  -17.6390
 YD4  C13  C  CH2   0  -0.285  18.9463  -38.4499  -18.1788
 YD4  N2   N  NH1   0  -0.614  18.8851  -39.3161  -19.3470
 YD4  C12  C  CH2   0  -0.309  17.8793  -40.3524  -19.2057
 YD4  C11  C  CH2   0  -0.449  16.4880  -39.7116  -19.2907
 YD4  O    O  O2    0  -0.497  17.5238  -36.8984  -17.0298
 YD4  C15  C  CH2   0  -0.115  17.0210  -36.8659  -15.7162
 YD4  C16  C  CH1   0  -0.288  17.0967  -35.4474  -15.1738
 YD4  C20  C  CH2   0  -0.451  16.6455  -35.4540  -13.7122
 YD4  C19  C  CH2   0  -0.614  16.7579  -34.0902  -13.0434
 YD4  S    S  S     0   1.214  15.7433  -32.8817  -13.8844
 YD4  O1   O  OS    0  -0.687  16.0473  -31.5435  -13.3737
 YD4  O2   O  OS    0  -0.676  14.3512  -33.3365  -13.8488
 YD4  C18  C  CH2   0  -0.609  16.3454  -33.0401  -15.5589
 YD4  C17  C  CH2   0  -0.458  16.2600  -34.4879  -16.0203
 YD4  H1   H  HNR6  0   0.408  13.3584  -37.7982  -16.6050
 YD4  H2   H  HCH3  0   0.249   9.8683  -35.0813  -14.9326
 YD4  H3   H  HCH3  0   0.253  11.2077  -34.5021  -13.9590
 YD4  H4   H  HCH3  0   0.248  10.5043  -33.4532  -15.1911
 YD4  H5   H  HCR6  0   0.272  11.9677  -33.2220  -17.0333
 YD4  H6   H  HCR6  0   0.263  11.4033  -32.9856  -19.5116
 YD4  H7   H  HCR6  0   0.257  12.3614  -29.0226  -19.9720
 YD4  H8   H  HCR6  0   0.259  15.4538  -31.7586  -18.8679
 YD4  H9   H  HCH3  0   0.255  15.3088  -28.8484  -18.3785
 YD4  H10  H  HCH3  0   0.252  15.9520  -29.3819  -19.9234
 YD4  H11  H  HCH3  0   0.249  14.6314  -28.2146  -19.8740
 YD4  H12  H  HCR6  0   0.258  15.4045  -33.9701  -20.3474
 YD4  H13  H  HNH1  0   0.383  14.7663  -38.4431  -17.6924
 YD4  H14  H  HCH1  0   0.264  16.8352  -37.6014  -19.5867
 YD4  H15  H  HCH1  0   0.217  17.2767  -38.9370  -16.8954
 YD4  H16  H  HCH2  0   0.212  19.5575  -38.8658  -17.3654
 YD4  H17  H  HCH2  0   0.227  19.4000  -37.4975  -18.4681
 YD4  H18  H  HNH1  0   0.357  19.7931  -39.7271  -19.5128
 YD4  H20  H  HCH2  0   0.202  17.9756  -40.9164  -18.2651
 YD4  H21  H  HCH2  0   0.244  18.0048  -41.0783  -20.0093
 YD4  H22  H  HCH2  0   0.231  15.7844  -40.2980  -18.6931
 YD4  H23  H  HCH2  0   0.244  16.1172  -39.7200  -20.3167
 YD4  H24  H  HCH2  0   0.181  15.9775  -37.2116  -15.6771
 YD4  H25  H  HCH2  0   0.222  17.6004  -37.5348  -15.0652
 YD4  H26  H  HCH1  0   0.242  18.1450  -35.1246  -15.2055
 YD4  H27  H  HCH2  0   0.247  15.6147  -35.8113  -13.6372
 YD4  H28  H  HCH2  0   0.272  17.2587  -36.1511  -13.1370
 YD4  H29  H  HCH2  0   0.320  16.4142  -34.1122  -12.0074
 YD4  H30  H  HCH2  0   0.298  17.7818  -33.7116  -13.0603
 YD4  H31  H  HCH2  0   0.298  17.3709  -32.6661  -15.5677
 YD4  H32  H  HCH2  0   0.309  15.7286  -32.3754  -16.1678
 YD4  H33  H  HCH2  0   0.278  16.5832  -34.5236  -17.0613
 YD4  H34  H  HCH2  0   0.249  15.2162  -34.8059  -16.0024

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
 YD4  N    C3   aromatic  1.323  0.020  1.323
 YD4  N    C2   aromatic  1.328  0.020  1.328
 YD4  C3   C4   aromatic  1.396  0.020  1.396
 YD4  C2   C1   aromatic  1.391  0.020  1.391
 YD4  C11  C10  single    1.533  0.020  1.533
 YD4  C11  C12  single    1.534  0.020  1.534
 YD4  C7   N8   aromatic  1.332  0.020  1.332
 YD4  C7   C6   aromatic  1.376  0.020  1.376
 YD4  N8   C9   aromatic  1.318  0.020  1.318
 YD4  C4   C6   single    1.472  0.020  1.472
 YD4  C4   C5   aromatic  1.391  0.020  1.391
 YD4  C1   C5   aromatic  1.391  0.020  1.391
 YD4  C1   C    single    1.498  0.020  1.498
 YD4  C6   C26  aromatic  1.416  0.020  1.416
 YD4  C10  N1   single    1.447  0.020  1.447
 YD4  C10  C14  single    1.532  0.020  1.532
 YD4  C12  N2   single    1.451  0.020  1.451
 YD4  C9   N1   single    1.360  0.020  1.360
 YD4  C9   C21  aromatic  1.425  0.020  1.425
 YD4  N2   C13  single    1.456  0.020  1.456
 YD4  C26  C21  aromatic  1.390  0.020  1.390
 YD4  C26  C25  single    1.435  0.020  1.435
 YD4  C21  N3   single    1.375  0.020  1.375
 YD4  C13  C14  single    1.535  0.020  1.535
 YD4  C25  C23  double    1.349  0.020  1.349
 YD4  C14  O    single    1.409  0.020  1.409
 YD4  N3   C22  single    1.369  0.020  1.369
 YD4  O    C15  single    1.407  0.020  1.407
 YD4  C23  C22  single    1.460  0.020  1.460
 YD4  C23  C24  single    1.491  0.020  1.491
 YD4  C22  O3   double    1.224  0.020  1.224
 YD4  C15  C16  single    1.521  0.020  1.521
 YD4  C17  C16  single    1.529  0.020  1.529
 YD4  C17  C18  single    1.522  0.020  1.522
 YD4  C16  C20  single    1.530  0.020  1.530
 YD4  C18  S    single    1.786  0.020  1.786
 YD4  C20  C19  single    1.523  0.020  1.523
 YD4  S    O1   double    1.464  0.020  1.464
 YD4  S    C19  single    1.788  0.020  1.788
 YD4  S    O2   double    1.465  0.020  1.465
 YD4  N3   H1   single    0.860  0.020  1.020
 YD4  C24  H2   single    0.970  0.020  1.090
 YD4  C24  H3   single    0.970  0.020  1.090
 YD4  C24  H4   single    0.970  0.020  1.090
 YD4  C25  H5   single    0.930  0.020  1.080
 YD4  C3   H6   single    0.930  0.020  1.080
 YD4  C2   H7   single    0.930  0.020  1.080
 YD4  C5   H8   single    0.930  0.020  1.080
 YD4  C    H9   single    0.970  0.020  1.090
 YD4  C    H10  single    0.970  0.020  1.090
 YD4  C    H11  single    0.970  0.020  1.090
 YD4  C7   H12  single    0.930  0.020  1.080
 YD4  N1   H13  single    0.890  0.020  1.040
 YD4  C10  H14  single    0.970  0.020  1.090
 YD4  C14  H15  single    0.970  0.020  1.090
 YD4  C13  H16  single    0.970  0.020  1.090
 YD4  C13  H17  single    0.970  0.020  1.090
 YD4  N2   H18  single    0.890  0.020  1.040
 YD4  C12  H20  single    0.970  0.020  1.090
 YD4  C12  H21  single    0.970  0.020  1.090
 YD4  C11  H22  single    0.970  0.020  1.090
 YD4  C11  H23  single    0.970  0.020  1.090
 YD4  C15  H24  single    0.970  0.020  1.090
 YD4  C15  H25  single    0.970  0.020  1.090
 YD4  C16  H26  single    0.970  0.020  1.090
 YD4  C20  H27  single    0.970  0.020  1.090
 YD4  C20  H28  single    0.970  0.020  1.090
 YD4  C19  H29  single    0.970  0.020  1.090
 YD4  C19  H30  single    0.970  0.020  1.090
 YD4  C18  H31  single    0.970  0.020  1.090
 YD4  C18  H32  single    0.970  0.020  1.090
 YD4  C17  H33  single    0.970  0.020  1.090
 YD4  C17  H34  single    0.970  0.020  1.090

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
 YD4  C23  C22  N3   115.17  3.000
 YD4  C23  C22  O3   123.96  3.000
 YD4  N3   C22  O3   120.87  3.000
 YD4  H1   N3   C21  120.15  3.000
 YD4  H1   N3   C22  113.70  3.000
 YD4  C21  N3   C22  126.14  3.000
 YD4  C25  C23  C24  123.17  3.000
 YD4  C24  C23  C22  117.11  3.000
 YD4  C25  C23  C22  119.71  3.000
 YD4  H4   C24  H3   108.11  3.000
 YD4  H4   C24  H2   108.39  3.000
 YD4  H3   C24  H2   107.03  3.000
 YD4  H4   C24  C23  110.96  3.000
 YD4  H3   C24  C23  110.75  3.000
 YD4  H2   C24  C23  111.45  3.000
 YD4  H5   C25  C26  118.44  3.000
 YD4  H5   C25  C23  118.67  3.000
 YD4  C26  C25  C23  122.85  3.000
 YD4  C21  C26  C6   118.89  3.000
 YD4  C21  C26  C25  117.42  3.000
 YD4  C6   C26  C25  123.48  3.000
 YD4  C7   C6   C4   120.09  3.000
 YD4  C4   C6   C26  123.19  3.000
 YD4  C7   C6   C26  116.71  3.000
 YD4  C5   C4   C3   117.11  3.000
 YD4  C5   C4   C6   121.22  3.000
 YD4  C3   C4   C6   121.63  3.000
 YD4  H6   C3   N    116.55  3.000
 YD4  H6   C3   C4   119.96  3.000
 YD4  N    C3   C4   123.48  3.000
 YD4  C2   N    C3   118.28  3.000
 YD4  H7   C2   C1   119.73  3.000
 YD4  H7   C2   N    116.36  3.000
 YD4  C1   C2   N    123.90  3.000
 YD4  H8   C5   C1   119.84  3.000
 YD4  H8   C5   C4   119.76  3.000
 YD4  C1   C5   C4   120.40  3.000
 YD4  C    C1   C5   121.55  3.000
 YD4  C    C1   C2   121.62  3.000
 YD4  C5   C1   C2   116.83  3.000
 YD4  H11  C    H10  108.02  3.000
 YD4  H11  C    H9   107.64  3.000
 YD4  H10  C    H9   107.27  3.000
 YD4  H11  C    C1   111.54  3.000
 YD4  H10  C    C1   111.17  3.000
 YD4  H9   C    C1   111.02  3.000
 YD4  C9   C21  C26  119.42  3.000
 YD4  C26  C21  N3   118.63  3.000
 YD4  C9   C21  N3   121.79  3.000
 YD4  N1   C9   N8   118.42  3.000
 YD4  N1   C9   C21  121.36  3.000
 YD4  N8   C9   C21  120.21  3.000
 YD4  C7   N8   C9   120.19  3.000
 YD4  H12  C7   N8   115.69  3.000
 YD4  H12  C7   C6   119.77  3.000
 YD4  N8   C7   C6   124.54  3.000
 YD4  H13  N1   C10  114.27  3.000
 YD4  H13  N1   C9   119.02  3.000
 YD4  C10  N1   C9   123.49  3.000
 YD4  H14  C10  C11  109.66  3.000
 YD4  H14  C10  C14  108.77  3.000
 YD4  C11  C10  C14  108.74  3.000
 YD4  H14  C10  N1   107.12  3.000
 YD4  C14  C10  N1   111.88  3.000
 YD4  C11  C10  N1   110.62  3.000
 YD4  H15  C14  O    109.58  3.000
 YD4  H15  C14  C13  109.08  3.000
 YD4  O    C14  C13  108.99  3.000
 YD4  H15  C14  C10  107.68  3.000
 YD4  O    C14  C10  111.92  3.000
 YD4  C13  C14  C10  109.54  3.000
 YD4  H17  C13  H16  107.13  3.000
 YD4  H17  C13  N2   108.86  3.000
 YD4  H16  C13  N2   113.08  3.000
 YD4  H17  C13  C14  108.33  3.000
 YD4  H16  C13  C14  108.64  3.000
 YD4  N2   C13  C14  110.64  3.000
 YD4  H18  N2   C12  110.39  3.000
 YD4  H18  N2   C13  109.64  3.000
 YD4  C12  N2   C13  112.08  3.000
 YD4  H21  C12  H20  106.17  3.000
 YD4  H21  C12  C11  109.98  3.000
 YD4  H20  C12  C11  109.92  3.000
 YD4  H21  C12  N2   108.90  3.000
 YD4  H20  C12  N2   112.86  3.000
 YD4  C11  C12  N2   108.96  3.000
 YD4  H23  C11  H22  106.92  3.000
 YD4  H23  C11  C12  110.93  3.000
 YD4  H22  C11  C12  109.22  3.000
 YD4  H23  C11  C10  109.05  3.000
 YD4  H22  C11  C10  109.79  3.000
 YD4  C12  C11  C10  110.84  3.000
 YD4  C15  O    C14  115.33  3.000
 YD4  H25  C15  H24  106.74  3.000
 YD4  H25  C15  C16  109.29  3.000
 YD4  H24  C15  C16  109.13  3.000
 YD4  H25  C15  O    110.53  3.000
 YD4  H24  C15  O    111.41  3.000
 YD4  C16  C15  O    109.68  3.000
 YD4  H26  C16  C17  108.79  3.000
 YD4  H26  C16  C20  108.10  3.000
 YD4  C17  C16  C20  111.74  3.000
 YD4  H26  C16  C15  108.16  3.000
 YD4  C20  C16  C15  108.79  3.000
 YD4  C17  C16  C15  111.14  3.000
 YD4  H28  C20  H27  106.53  3.000
 YD4  H28  C20  C19  107.39  3.000
 YD4  H27  C20  C19  109.39  3.000
 YD4  H28  C20  C16  109.90  3.000
 YD4  H27  C20  C16  110.18  3.000
 YD4  C19  C20  C16  113.20  3.000
 YD4  H30  C19  H29  108.47  3.000
 YD4  H30  C19  S    106.89  3.000
 YD4  H29  C19  S    106.34  3.000
 YD4  H30  C19  C20  111.90  3.000
 YD4  H29  C19  C20  112.05  3.000
 YD4  S    C19  C20  110.90  3.000
 YD4  C18  S    O2   108.40  3.000
 YD4  O2   S    O1   118.20  3.000
 YD4  C18  S    O1   109.75  3.000
 YD4  O2   S    C19  108.54  3.000
 YD4  O1   S    C19  109.62  3.000
 YD4  C18  S    C19  100.94  3.000
 YD4  H32  C18  H31  108.51  3.000
 YD4  H32  C18  C17  112.23  3.000
 YD4  H31  C18  C17  112.09  3.000
 YD4  H32  C18  S    106.15  3.000
 YD4  H31  C18  S    107.09  3.000
 YD4  C17  C18  S    110.46  3.000
 YD4  H34  C17  H33  106.83  3.000
 YD4  H34  C17  C18  109.02  3.000
 YD4  H33  C17  C18  107.69  3.000
 YD4  H34  C17  C16  109.36  3.000
 YD4  H33  C17  C16  110.23  3.000
 YD4  C18  C17  C16  113.48  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
 YD4  CONST_01  N8   C7   C6   C26    0.00   0.0  0
 YD4  CONST_04  N8   C9   C21  C26    0.00   0.0  0
 YD4  CONST_05  C9   N8   C7   C6     0.00   0.0  0
 YD4  CONST_06  N    C3   C4   C6   180.00   0.0  0
 YD4  CONST_07  C1   C5   C4   C6   180.00   0.0  0
 YD4  CONST_08  C9   C21  C26  C6     0.00   0.0  0
 YD4  CONST_09  C2   N    C3   C4     0.00   0.0  0
 YD4  CONST_10  N8   C7   C6   C4   180.00   0.0  0
 YD4  CONST_11  C21  C26  C6   C4   180.00   0.0  0
 YD4  CONST_12  C2   C1   C5   C4     0.00   0.0  0
 YD4  CONST_13  C1   C2   N    C3     0.00   0.0  0
 YD4  CONST_15  C1   C5   C4   C3     0.00   0.0  0
 YD4  CONST_16  C5   C4   C3   N      0.00   0.0  0
 YD4  CONST_17  C5   C1   C2   N      0.00   0.0  0
 YD4  CONST_19  C7   N8   C9   C21    0.00   0.0  0
 YD4  CONST_20  C7   C6   C26  C21    0.00   0.0  0
 YD4  CONST_21  C4   C6   C26  C25    0.00   0.0  0
 YD4  CONST_22  C21  N3   C22  C23    0.00   0.0  0
 YD4  CONST_23  N1   C9   C21  N3     0.00   0.0  0
 YD4  CONST_24  N1   C9   C21  C26  180.00   0.0  0
 YD4  CONST_25  C    C1   C5   C4   180.00   0.0  0
 YD4  CONST_26  C    C1   C2   N    180.00   0.0  0
 YD4  CONST_27  N1   C9   N8   C7   180.00   0.0  0
 YD4  CONST_30  C21  N3   C22  O3   180.00   0.0  0
 YD4  CONST_31  H12  C7   C6   C26  180.00   0.0  0
 YD4  CONST_32  H6   C3   C4   C6     0.00   0.0  0
 YD4  CONST_33  H8   C5   C4   C6     0.00   0.0  0
 YD4  CONST_34  H7   C2   N    C3   180.00   0.0  0
 YD4  CONST_35  H1   N3   C22  C23  180.00   0.0  0
 YD4  CONST_36  H13  N1   C9   C21    0.00   0.0  0
 YD4  Var_01    N2   C12  C11  C10  -29.14  30.0  1
 YD4  Var_02    C12  N2   C13  C14  -39.15  30.0  1
 YD4  Var_03    C11  C12  N2   C13   70.81  30.0  1
 YD4  Var_04    S    C18  C17  C16  -60.87  30.0  1
 YD4  Var_05    S    C19  C20  C16   60.30  30.0  1
 YD4  Var_06    C18  S    C19  C20  -54.42  30.0  1
 YD4  Var_07    C17  C18  S    C19   54.45  30.0  1
 YD4  Var_08    C16  C15  O    C14  178.65  30.0  3
 YD4  Var_09    H2   C24  C23  C22  -55.97  30.0  3
 YD4  Var_10    H9   C    C1   C2   106.33  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
 YD4  chir_01  C10  C11  N1   C14  negativ
 YD4  chir_02  C14  O    C10  C13  negativ
 YD4  chir_03  C16  C20  C17  C15  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
 YD4  plan-1  C6   0.020
 YD4  plan-1  C4   0.020
 YD4  plan-1  C3   0.020
 YD4  plan-1  N    0.020
 YD4  plan-1  C2   0.020
 YD4  plan-1  C5   0.020
 YD4  plan-1  C1   0.020
 YD4  plan-1  C    0.020
 YD4  plan-1  H6   0.020
 YD4  plan-1  H7   0.020
 YD4  plan-1  H8   0.020
 YD4  plan-2  C9   0.020
 YD4  plan-2  N1   0.020
 YD4  plan-2  C10  0.020
 YD4  plan-2  H13  0.020
 YD4  plan-3  O3   0.020
 YD4  plan-3  C22  0.020
 YD4  plan-3  N3   0.020
 YD4  plan-3  C23  0.020
 YD4  plan-3  C24  0.020
 YD4  plan-3  C25  0.020
 YD4  plan-3  C26  0.020
 YD4  plan-3  C6   0.020
 YD4  plan-3  C4   0.020
 YD4  plan-3  C21  0.020
 YD4  plan-3  C9   0.020
 YD4  plan-3  N8   0.020
 YD4  plan-3  C7   0.020
 YD4  plan-3  N1   0.020
 YD4  plan-3  H1   0.020
 YD4  plan-3  H5   0.020
 YD4  plan-3  H12  0.020

