# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 24 04:52:30 2022
#   Inital geometry file: a 159 line input string
#   Ligand name: (2S)-4-({[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}sulfanyl)-2-{[(2E)-3-(cis-4-hydroxycyclohexa-2,5-dien-1-yl)prop-2-enoyl]amino}butanoic acid (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CSCC[C@H](NC(=O)/C=C/[C@@H]4C=C[C@@H](O)C=C4)C(O)=O)[C@@H](O)[C@H]3O
#
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
 U4Y  U4Y  '(2S)-4-({[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}sulfanyl)-2-{[(2E)-3-(cis-4-hydroxycyclohexa-2,5-dien-1-yl)prop-2-enoyl]amino}butanoic acid (non-preferred name)'  ligand  64  37  .  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_U4Y
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
 U4Y  C6   C  CR6    0   0.453  40.2794  110.8801  -11.4168
 U4Y  C2   C  CR16   0   0.042  42.1500  109.5414  -11.4095
 U4Y  O2   O  O      0  -0.499  44.7114  118.8027  -15.9802
 U4Y  N3   N  N      0  -0.457  42.8086  110.1441  -12.3847
 U4Y  C4   C  CR56   0   0.488  42.1240  111.1727  -12.8778
 U4Y  C5   C  CR56   0  -0.008  40.8765  111.6053  -12.4638
 U4Y  C5'  C  CH2    0  -0.618  46.5717  114.0812  -14.7325
 U4Y  C4'  C  CH1    0   0.068  45.7826  112.8038  -14.9165
 U4Y  O4'  O  O2     0  -0.485  44.6938  112.7413  -14.0020
 U4Y  C1'  C  CH1    0   0.191  43.7121  111.9477  -14.6185
 U4Y  C8   C  CR15   0   0.069  41.4430  112.9100  -14.0284
 U4Y  C7   C  C1     0  -0.117  44.4593  121.5761  -15.3452
 U4Y  C2'  C  CH1    0   0.007  43.6902  112.4858  -16.0521
 U4Y  C3'  C  CH1    0  -0.046  45.1928  112.5678  -16.3318
 U4Y  O3'  O  OH1    0  -0.659  45.6105  111.3483  -16.8888
 U4Y  C3   C  C1     0  -0.402  43.7218  120.6167  -14.7940
 U4Y  N    N  NH1    0  -0.639  42.9683  118.3797  -14.5932
 U4Y  CA   C  CH1    0  -0.218  42.7821  116.9798  -14.8950
 U4Y  C    C  C      0   0.443  41.2743  116.6614  -15.0547
 U4Y  OXT  O  OC    -1  -0.578  40.4645  117.4837  -14.5950
 U4Y  O    O  O      0  -0.591  41.0160  115.5806  -15.6249
 U4Y  CB   C  CH2    0  -0.415  43.3975  116.0897  -13.8101
 U4Y  CG   C  CH2    0  -0.558  44.9106  116.1755  -13.7158
 U4Y  O2'  O  OH1    0  -0.646  43.0172  111.6871  -16.9710
 U4Y  N9   N  NR5    0  -0.567  42.4815  112.0209  -13.8914
 U4Y  N7   N  N      0  -0.452  40.4693  112.6911  -13.1959
 U4Y  N1   N  N      0  -0.471  40.9552  109.8431  -10.9084
 U4Y  N6   N  NH2    0  -0.817  39.0801  111.1856  -10.9191
 U4Y  C9   C  CR16   0  -0.445  44.3409  123.0355  -15.0011
 U4Y  C10  C  CR16   0  -0.173  43.8351  123.7903  -16.1954
 U4Y  C11  C  CR16   0  -0.269  44.4826  124.8051  -16.7550
 U4Y  C12  C  CR16   0  -0.028  45.7974  125.3352  -16.2663
 U4Y  C13  C  CR16   0  -0.257  46.3117  124.5662  -15.0908
 U4Y  C14  C  CR16   0  -0.171  45.6638  123.5562  -14.5228
 U4Y  O15  O  OH1    0  -0.664  46.7880  125.2804  -17.2829
 U4Y  H1   H  HCR6   0   0.249  42.6443  108.6894  -10.9547
 U4Y  H2   H  HCH2   0   0.284  47.4676  114.0057  -15.3524
 U4Y  H3   H  HCH2   0   0.287  46.9181  114.1713  -13.7011
 U4Y  H4   H  HCH1   0   0.243  46.4723  111.9740  -14.7038
 U4Y  H5   H  HCH1   0   0.252  44.0060  110.8900  -14.6268
 U4Y  H6   H  HCR5   0   0.325  41.4511  113.7142  -14.7549
 U4Y  H7   H  H      0   0.263  45.1954  121.3240  -16.1032
 U4Y  H8   H  HCH1   0   0.239  43.3066  113.5146  -16.0346
 U4Y  H9   H  HCH1   0   0.238  45.4218  113.4059  -17.0007
 U4Y  H10  H  HOH1   0   0.455  46.5547  111.4061  -17.0658
 U4Y  H11  H  H      0   0.260  42.9818  120.8687  -14.0401
 U4Y  H12  H  HNH1   0   0.384  42.2242  118.7928  -14.0498
 U4Y  H13  H  HCH1   0   0.240  43.2729  116.7620  -15.8458
 U4Y  H15  H  HCH2   0   0.232  42.9717  116.3681  -12.8401
 U4Y  H16  H  HCH2   0   0.244  43.1187  115.0534  -13.9896
 U4Y  H17  H  HCH2   0   0.278  45.2768  115.5681  -12.8879
 U4Y  H18  H  HCH2   0   0.265  45.2292  117.1999  -13.5211
 U4Y  H19  H  HOH1   0   0.460  42.0816  111.9086  -16.9446
 U4Y  H20  H  HNH2   0   0.402  38.6857  110.6391  -10.1732
 U4Y  H21  H  HNH2   0   0.410  38.5459  111.9551  -11.2826
 U4Y  H22  H  HCR6   0   0.278  43.6091  123.1309  -14.1884
 U4Y  H23  H  HCR6   0   0.257  42.8843  123.4638  -16.6025
 U4Y  H24  H  HCR6   0   0.251  44.0498  125.3078  -17.6145
 U4Y  H25  H  HCR6   0   0.251  47.2655  124.8872  -14.6855
 U4Y  H26  H  HCR6   0   0.257  46.0934  123.0558  -13.6618
 U4Y  H27  H  HCR6   0   0.221  45.6554  126.3807  -15.9538
 U4Y  H28  H  HOH1   0   0.450  46.5907  125.9647  -17.9309
 U4Y  SD   S  S2     0  -0.029  45.7662  115.6278  -15.2320
 U4Y  C1   C  C      0   0.544  43.8591  119.1893  -15.1865

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
 U4Y  O2'  C2'  single    1.391  0.020  1.391
 U4Y  C13  C14  double    1.328  0.020  1.328
 U4Y  C13  C12  single    1.496  0.020  1.496
 U4Y  O3'  C3'  single    1.404  0.020  1.404
 U4Y  C14  C9   single    1.500  0.020  1.500
 U4Y  O    C    deloc     1.249  0.020  1.249
 U4Y  O15  C12  single    1.421  0.020  1.421
 U4Y  C12  C11  single    1.500  0.020  1.500
 U4Y  C3'  C2'  single    1.531  0.020  1.531
 U4Y  C3'  C4'  single    1.551  0.020  1.551
 U4Y  C9   C7   single    1.504  0.020  1.504
 U4Y  C9   C10  single    1.501  0.020  1.501
 U4Y  C7   C3   double    1.330  0.020  1.330
 U4Y  C2'  C1'  single    1.531  0.020  1.531
 U4Y  O2   C1   double    1.227  0.020  1.227
 U4Y  C11  C10  double    1.328  0.020  1.328
 U4Y  C    OXT  deloc     1.242  0.020  1.242
 U4Y  C    CA   single    1.549  0.020  1.549
 U4Y  C1   C3   single    1.487  0.020  1.487
 U4Y  C1   N    single    1.342  0.020  1.342
 U4Y  CA   N    single    1.444  0.020  1.444
 U4Y  CA   CB   single    1.532  0.020  1.532
 U4Y  SD   C5'  single    1.814  0.020  1.814
 U4Y  SD   CG   single    1.825  0.020  1.825
 U4Y  C4'  C5'  single    1.513  0.020  1.513
 U4Y  C4'  O4'  single    1.423  0.020  1.423
 U4Y  C1'  N9   single    1.431  0.020  1.431
 U4Y  C1'  O4'  single    1.405  0.020  1.405
 U4Y  C8   N9   aromatic  1.374  0.020  1.374
 U4Y  C8   N7   aromatic  1.300  0.020  1.300
 U4Y  N9   C4   aromatic  1.369  0.020  1.369
 U4Y  CB   CG   single    1.518  0.020  1.518
 U4Y  N7   C5   aromatic  1.371  0.020  1.371
 U4Y  C4   C5   aromatic  1.384  0.020  1.384
 U4Y  C4   N3   aromatic  1.330  0.020  1.330
 U4Y  C5   C6   aromatic  1.407  0.020  1.407
 U4Y  N3   C2   aromatic  1.322  0.020  1.322
 U4Y  C6   N6   single    1.334  0.020  1.334
 U4Y  C6   N1   aromatic  1.338  0.020  1.338
 U4Y  C2   N1   aromatic  1.330  0.020  1.330
 U4Y  C2   H1   single    0.930  0.020  1.080
 U4Y  C5'  H2   single    0.970  0.020  1.090
 U4Y  C5'  H3   single    0.970  0.020  1.090
 U4Y  C4'  H4   single    0.970  0.020  1.090
 U4Y  C1'  H5   single    0.970  0.020  1.090
 U4Y  C8   H6   single    0.930  0.020  1.080
 U4Y  C7   H7   single    0.930  0.020  1.080
 U4Y  C2'  H8   single    0.970  0.020  1.090
 U4Y  C3'  H9   single    0.970  0.020  1.090
 U4Y  O3'  H10  single    0.850  0.020  0.980
 U4Y  C3   H11  single    0.930  0.020  1.080
 U4Y  N    H12  single    0.860  0.020  1.020
 U4Y  CA   H13  single    0.970  0.020  1.090
 U4Y  CB   H15  single    0.970  0.020  1.090
 U4Y  CB   H16  single    0.970  0.020  1.090
 U4Y  CG   H17  single    0.970  0.020  1.090
 U4Y  CG   H18  single    0.970  0.020  1.090
 U4Y  O2'  H19  single    0.850  0.020  0.980
 U4Y  N6   H20  single    0.860  0.020  1.020
 U4Y  N6   H21  single    0.860  0.020  1.020
 U4Y  C9   H22  single    0.970  0.020  1.090
 U4Y  C10  H23  single    0.930  0.020  1.080
 U4Y  C11  H24  single    0.930  0.020  1.080
 U4Y  C13  H25  single    0.930  0.020  1.080
 U4Y  C14  H26  single    0.930  0.020  1.080
 U4Y  C12  H27  single    0.970  0.020  1.090
 U4Y  O15  H28  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
 U4Y  N6   C6   N1   119.33  3.000
 U4Y  N1   C6   C5   117.90  3.000
 U4Y  N6   C6   C5   122.77  3.000
 U4Y  H1   C2   N1   115.43  3.000
 U4Y  H1   C2   N3   116.12  3.000
 U4Y  N1   C2   N3   128.45  3.000
 U4Y  C4   N3   C2   111.68  3.000
 U4Y  N9   C4   C5   105.26  3.000
 U4Y  C5   C4   N3   126.49  3.000
 U4Y  N9   C4   N3   128.24  3.000
 U4Y  N7   C5   C4   110.82  3.000
 U4Y  C4   C5   C6   116.37  3.000
 U4Y  N7   C5   C6   132.81  3.000
 U4Y  H3   C5'  H2   106.36  3.000
 U4Y  H3   C5'  SD   109.31  3.000
 U4Y  H2   C5'  SD   105.48  3.000
 U4Y  H3   C5'  C4'  110.50  3.000
 U4Y  H2   C5'  C4'  107.49  3.000
 U4Y  SD   C5'  C4'  117.06  3.000
 U4Y  H4   C4'  C3'  107.46  3.000
 U4Y  H4   C4'  O4'  108.81  3.000
 U4Y  C3'  C4'  O4'  106.78  3.000
 U4Y  H4   C4'  C5'  106.65  3.000
 U4Y  O4'  C4'  C5'  110.98  3.000
 U4Y  C3'  C4'  C5'  115.96  3.000
 U4Y  C1'  O4'  C4'  106.11  3.000
 U4Y  H5   C1'  N9   106.45  3.000
 U4Y  H5   C1'  C2'  109.59  3.000
 U4Y  N9   C1'  C2'  116.44  3.000
 U4Y  H5   C1'  O4'  111.13  3.000
 U4Y  N9   C1'  O4'  110.43  3.000
 U4Y  C2'  C1'  O4'  102.85  3.000
 U4Y  H6   C8   N7   124.05  3.000
 U4Y  H6   C8   N9   122.78  3.000
 U4Y  N7   C8   N9   113.17  3.000
 U4Y  H7   C7   C9   115.99  3.000
 U4Y  H7   C7   C3   119.84  3.000
 U4Y  C9   C7   C3   124.17  3.000
 U4Y  H8   C2'  O2'  112.30  3.000
 U4Y  H8   C2'  C3'  107.20  3.000
 U4Y  O2'  C2'  C3'  112.64  3.000
 U4Y  H8   C2'  C1'  108.61  3.000
 U4Y  C3'  C2'  C1'  100.12  3.000
 U4Y  O2'  C2'  C1'  115.06  3.000
 U4Y  H9   C3'  O3'  111.08  3.000
 U4Y  H9   C3'  C2'  110.94  3.000
 U4Y  O3'  C3'  C2'  108.54  3.000
 U4Y  H9   C3'  C4'  111.15  3.000
 U4Y  C2'  C3'  C4'  102.40  3.000
 U4Y  O3'  C3'  C4'  112.39  3.000
 U4Y  H10  O3'  C3'  108.22  3.000
 U4Y  H11  C3   C1   117.97  3.000
 U4Y  H11  C3   C7   119.88  3.000
 U4Y  C1   C3   C7   122.15  3.000
 U4Y  H12  N    CA   114.46  3.000
 U4Y  H12  N    C1   118.71  3.000
 U4Y  CA   N    C1   125.31  3.000
 U4Y  H13  CA   CB   108.68  3.000
 U4Y  H13  CA   C    107.86  3.000
 U4Y  CB   CA   C    110.15  3.000
 U4Y  H13  CA   N    108.50  3.000
 U4Y  CB   CA   N    111.31  3.000
 U4Y  C    CA   N    110.25  3.000
 U4Y  O    C    OXT  127.36  3.000
 U4Y  OXT  C    CA   117.41  3.000
 U4Y  O    C    CA   115.22  3.000
 U4Y  H16  CB   H15  106.78  3.000
 U4Y  H16  CB   CG   108.63  3.000
 U4Y  H15  CB   CG   108.55  3.000
 U4Y  H16  CB   CA   109.48  3.000
 U4Y  H15  CB   CA   108.86  3.000
 U4Y  CG   CB   CA   114.28  3.000
 U4Y  H18  CG   H17  106.84  3.000
 U4Y  H18  CG   SD   107.05  3.000
 U4Y  H17  CG   SD   107.83  3.000
 U4Y  H18  CG   CB   110.82  3.000
 U4Y  H17  CG   CB   110.51  3.000
 U4Y  SD   CG   CB   113.49  3.000
 U4Y  H19  O2'  C2'  108.68  3.000
 U4Y  C8   N9   C1'  129.22  3.000
 U4Y  C8   N9   C4   106.10  3.000
 U4Y  C1'  N9   C4   124.68  3.000
 U4Y  C8   N7   C5   104.65  3.000
 U4Y  C2   N1   C6   119.09  3.000
 U4Y  H21  N6   H20  118.43  3.000
 U4Y  H21  N6   C6   121.23  3.000
 U4Y  H20  N6   C6   120.34  3.000
 U4Y  H22  C9   C14  108.76  3.000
 U4Y  H22  C9   C10  108.71  3.000
 U4Y  C14  C9   C10  112.11  3.000
 U4Y  H22  C9   C7   107.83  3.000
 U4Y  C10  C9   C7   109.42  3.000
 U4Y  C14  C9   C7   109.90  3.000
 U4Y  H23  C10  C11  119.96  3.000
 U4Y  H23  C10  C9   116.28  3.000
 U4Y  C11  C10  C9   123.76  3.000
 U4Y  H24  C11  C12  116.35  3.000
 U4Y  H24  C11  C10  119.55  3.000
 U4Y  C12  C11  C10  124.09  3.000
 U4Y  H27  C12  O15  109.26  3.000
 U4Y  H27  C12  C13  108.04  3.000
 U4Y  O15  C12  C13  107.62  3.000
 U4Y  H27  C12  C11  108.38  3.000
 U4Y  O15  C12  C11  111.38  3.000
 U4Y  C13  C12  C11  112.08  3.000
 U4Y  H25  C13  C14  119.63  3.000
 U4Y  H25  C13  C12  116.34  3.000
 U4Y  C14  C13  C12  124.02  3.000
 U4Y  H26  C14  C13  119.82  3.000
 U4Y  H26  C14  C9   116.26  3.000
 U4Y  C13  C14  C9   123.92  3.000
 U4Y  H28  O15  C12  108.14  3.000
 U4Y  CG   SD   C5'  103.61  3.000
 U4Y  N    C1   C3   113.65  3.000
 U4Y  N    C1   O2   123.84  3.000
 U4Y  C3   C1   O2   122.51  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
 U4Y  CONST_01  C8   N7   C5   C6    180.00   0.0  0
 U4Y  CONST_02  N9   C4   C5   C6    180.00   0.0  0
 U4Y  CONST_03  N3   C4   C5   C6      0.00   0.0  0
 U4Y  CONST_04  N3   C2   N1   C6      0.00   0.0  0
 U4Y  CONST_05  N9   C4   N3   C2    180.00   0.0  0
 U4Y  CONST_06  C5   C4   N3   C2      0.00   0.0  0
 U4Y  CONST_07  C5   C6   N1   C2      0.00   0.0  0
 U4Y  CONST_08  C8   N9   C4   N3    180.00   0.0  0
 U4Y  CONST_09  N7   C5   C4   N3    180.00   0.0  0
 U4Y  CONST_10  N7   C8   N9   C4      0.00   0.0  0
 U4Y  CONST_11  C8   N7   C5   C4      0.00   0.0  0
 U4Y  CONST_12  N1   C6   C5   C4      0.00   0.0  0
 U4Y  CONST_13  N1   C2   N3   C4      0.00   0.0  0
 U4Y  CONST_14  N9   C8   N7   C5      0.00   0.0  0
 U4Y  CONST_15  C8   N9   C4   C5      0.00   0.0  0
 U4Y  CONST_16  N7   C5   C4   N9      0.00   0.0  0
 U4Y  CONST_17  N1   C6   C5   N7    180.00   0.0  0
 U4Y  CONST_18  C1'  N9   C4   N3      0.00   0.0  0
 U4Y  CONST_19  C1'  N9   C4   C5    180.00   0.0  0
 U4Y  CONST_20  N7   C8   N9   C1'   180.00   0.0  0
 U4Y  CONST_21  N6   C6   N1   C2    180.00   0.0  0
 U4Y  CONST_22  N6   C6   C5   C4    180.00   0.0  0
 U4Y  CONST_23  N6   C6   C5   N7      0.00   0.0  0
 U4Y  CONST_24  H1   C2   N1   C6    180.00   0.0  0
 U4Y  CONST_25  H6   C8   N9   C4    180.00   0.0  0
 U4Y  CONST_26  H20  N6   C6   C5    180.00   0.0  0
 U4Y  CONST_27  H21  N6   C6   C5      0.00   0.0  0
 U4Y  CONST_28  CA   N    C1   O2      0.00   0.0  0
 U4Y  CONST_29  CA   N    C1   C3    180.00   0.0  0
 U4Y  CONST_30  H12  N    C1   O2    180.00   0.0  0
 U4Y  Var_01    C12  C13  C14  C9      1.20  30.0  1
 U4Y  Var_02    C12  C11  C10  C9     -0.32  30.0  1
 U4Y  Var_03    C9   C7   C3   C1    178.84   0.0  2
 U4Y  Var_04    C7   C3   C1   O2      4.43  30.0  2
 U4Y  Var_05    CB   CG   SD   C5'  -110.87  30.0  3
 U4Y  Var_06    SD   CG   CB   CA    -62.23  30.0  3
 U4Y  Var_07    H2   C5'  SD   CG   -150.37  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
 U4Y  chir_01  C4'  C3'  C5'  O4'  negativ
 U4Y  chir_02  C1'  O4'  N9   C2'  negativ
 U4Y  chir_03  C2'  O2'  C1'  C3'  negativ
 U4Y  chir_04  C3'  O3'  C2'  C4'  negativ
 U4Y  chir_05  CA   C    N    CB   negativ
 U4Y  chir_06  C9   C14  C7   C10  positiv
 U4Y  chir_07  C12  O15  C11  C13  negativ

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
 U4Y  plan-1  O2   0.020
 U4Y  plan-1  C3   0.020
 U4Y  plan-1  N    0.020
 U4Y  plan-1  CA   0.020
 U4Y  plan-1  H12  0.020
 U4Y  plan-1  C1   0.020
 U4Y  plan-2  C6   0.020
 U4Y  plan-2  N6   0.020
 U4Y  plan-2  H20  0.020
 U4Y  plan-2  H21  0.020
 U4Y  plan-3  C6   0.020
 U4Y  plan-3  C2   0.020
 U4Y  plan-3  N3   0.020
 U4Y  plan-3  C4   0.020
 U4Y  plan-3  C5   0.020
 U4Y  plan-3  C1'  0.020
 U4Y  plan-3  C8   0.020
 U4Y  plan-3  N9   0.020
 U4Y  plan-3  N7   0.020
 U4Y  plan-3  N1   0.020
 U4Y  plan-3  N6   0.020
 U4Y  plan-3  H1   0.020
 U4Y  plan-3  H6   0.020
 U4Y  plan-4  CA   0.020
 U4Y  plan-4  C    0.020
 U4Y  plan-4  OXT  0.020
 U4Y  plan-4  O    0.020
 U4Y  plan-5  C7   0.020
 U4Y  plan-5  C3   0.020
 U4Y  plan-5  C9   0.020
 U4Y  plan-5  H7   0.020
 U4Y  plan-5  H11  0.020
 U4Y  plan-5  C1   0.020

