# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Aug  3 16:47:26 2021
#   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  65  37  .  2022-03-29  2022-11-18
;
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   0.460  39.3226  111.6426  -12.6900
 U4Y  C2   C  CR16  0   0.045  40.8383  110.2343  -11.6824
 U4Y  O2   O  O     0  -0.492  43.8416  118.6658  -17.1806
 U4Y  N3   N  N     0  -0.458  41.9115  110.6069  -12.3588
 U4Y  C4   C  CR56  0   0.495  41.6262  111.5560  -13.2453
 U4Y  C5   C  CR56  0  -0.008  40.3857  112.1238  -13.4774
 U4Y  C5'  C  CH2   0  -0.615  46.6502  113.9815  -13.4221
 U4Y  C4'  C  CH1   0   0.063  45.9600  112.6656  -13.7053
 U4Y  O4'  O  O2    0  -0.483  44.5887  112.7314  -13.3281
 U4Y  C1'  C  CH1   0   0.195  43.8795  111.9124  -14.2211
 U4Y  C8   C  CR15  0   0.092  41.7096  113.0747  -14.8195
 U4Y  C7   C  C1    0  -0.140  44.8681  121.2872  -16.7699
 U4Y  C2'  C  CH1   0  -0.001  44.5205  112.2320  -15.5731
 U4Y  C3'  C  CH1   0  -0.050  45.9978  112.2097  -15.1863
 U4Y  O3'  O  OH1   0  -0.662  46.4753  110.8988  -15.3332
 U4Y  C3   C  C1    0  -0.406  44.6175  120.4363  -15.7786
 U4Y  N    N  NH1   0  -0.669  43.8872  118.3184  -14.9625
 U4Y  CA   C  CH1   0  -0.172  43.3399  116.9957  -15.0807
 U4Y  C    C  C     0   0.553  41.9065  116.9881  -15.5884
 U4Y  OXT  O  OH1   0  -0.579  41.2341  118.0781  -15.2661
 U4Y  O    O  O     0  -0.437  41.4309  116.0551  -16.1867
 U4Y  CB   C  CH2   0  -0.470  43.4151  116.2551  -13.7436
 U4Y  CG   C  CH2   0  -0.559  44.8256  116.1430  -13.1866
 U4Y  O2'  O  OH1   0  -0.646  44.2182  111.3379  -16.5943
 U4Y  N9   N  NR5   0  -0.560  42.4758  112.1760  -14.1209
 U4Y  N7   N  N     0  -0.442  40.4604  113.0707  -14.4666
 U4Y  N1   N  N     0  -0.473  39.5926  110.6876  -11.7931
 U4Y  N6   N  NH2   0  -0.815  38.0739  112.0936  -12.8098
 U4Y  C9   C  CH1   0  -0.380  45.3980  122.6856  -16.6224
 U4Y  C10  C  C1    0  -0.208  45.8728  123.0131  -15.2435
 U4Y  C11  C  C1    0  -0.263  45.4278  124.0470  -14.5404
 U4Y  C12  C  CH1   0  -0.034  44.3832  125.0081  -15.0250
 U4Y  C13  C  C1    0  -0.250  43.8929  124.6641  -16.3955
 U4Y  C14  C  C1    0  -0.189  44.3482  123.6436  -17.1109
 U4Y  O15  O  OH1   0  -0.670  43.2590  125.0257  -14.1550
 U4Y  H1   H  HCR6  0   0.253  40.9871  109.4596  -10.9380
 U4Y  H2   H  HCH2  0   0.292  47.7041  113.8784  -13.6850
 U4Y  H3   H  HCH2  0   0.294  46.6169  114.2169  -12.3575
 U4Y  H4   H  HCH1  0   0.252  46.4652  111.8987  -13.1018
 U4Y  H5   H  HCH1  0   0.254  44.0152  110.8499  -13.9834
 U4Y  H6   H  HCR5  0   0.294  42.1228  113.7088  -15.5887
 U4Y  H7   H  H     0   0.269  44.6675  120.9753  -17.7905
 U4Y  H8   H  HCH1  0   0.238  44.2805  113.2706  -15.8388
 U4Y  H9   H  HCH1  0   0.247  46.5754  112.9121  -15.7997
 U4Y  H10  H  HOH1  0   0.458  47.4157  110.8953  -15.1295
 U4Y  H11  H  H     0   0.270  44.7970  120.7098  -14.7446
 U4Y  H12  H  HNH1  0   0.410  43.9844  118.7303  -14.0477
 U4Y  H13  H  HCH1  0   0.287  43.9176  116.4292  -15.8168
 U4Y  H14  H  HOH1  0   0.487  40.3212  118.0110  -15.5850
 U4Y  H15  H  HCH2  0   0.270  42.7901  116.7589  -13.0002
 U4Y  H16  H  HCH2  0   0.267  43.0074  115.2536  -13.8746
 U4Y  H17  H  HCH2  0   0.294  44.8019  115.5279  -12.2881
 U4Y  H18  H  HCH2  0   0.273  45.2129  117.1187  -12.8938
 U4Y  H19  H  HOH1  0   0.460  43.3842  111.5970  -16.9968
 U4Y  H20  H  HNH2  0   0.404  37.3537  111.7611  -12.1920
 U4Y  H21  H  HNH2  0   0.412  37.8500  112.8408  -13.4433
 U4Y  H22  H  HCH1  0   0.286  46.2544  122.7522  -17.3101
 U4Y  H23  H  H     0   0.260  46.6362  122.3667  -14.8236
 U4Y  H24  H  H     0   0.254  45.8350  124.2370  -13.5522
 U4Y  H25  H  H     0   0.254  43.1332  125.3150  -16.8150
 U4Y  H26  H  H     0   0.261  43.9556  123.4646  -18.1060
 U4Y  H27  H  HCH1  0   0.225  44.8268  126.0139  -15.0630
 U4Y  H28  H  HOH1  0   0.453  43.5053  125.5081  -13.3596
 U4Y  SD   S  S2    0  -0.028  46.0118  115.3990  -14.3566
 U4Y  C1   C  C     0   0.582  44.0842  119.0845  -16.0558

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    1.327  0.020  1.327
 U4Y  C13  C12  single    1.496  0.020  1.496
 U4Y  O3'  C3'  single    1.403  0.020  1.403
 U4Y  C14  C9   single    1.503  0.020  1.503
 U4Y  O    C    double    1.206  0.020  1.206
 U4Y  O15  C12  single    1.422  0.020  1.422
 U4Y  C12  C11  single    1.500  0.020  1.500
 U4Y  C3'  C2'  single    1.527  0.020  1.527
 U4Y  C3'  C4'  single    1.550  0.020  1.550
 U4Y  C9   C7   single    1.503  0.020  1.503
 U4Y  C9   C10  single    1.495  0.020  1.495
 U4Y  C7   C3   double    1.330  0.020  1.330
 U4Y  C2'  C1'  single    1.530  0.020  1.530
 U4Y  O2   C1   double    1.225  0.020  1.225
 U4Y  C11  C10  double    1.327  0.020  1.327
 U4Y  C    OXT  single    1.321  0.020  1.321
 U4Y  C    CA   single    1.521  0.020  1.521
 U4Y  C1   C3   single    1.479  0.020  1.479
 U4Y  C1   N    single    1.349  0.020  1.349
 U4Y  CA   N    single    1.436  0.020  1.436
 U4Y  CA   CB   single    1.530  0.020  1.530
 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    1.424  0.020  1.424
 U4Y  C1'  N9   single    1.432  0.020  1.432
 U4Y  C1'  O4'  single    1.404  0.020  1.404
 U4Y  C8   N9   aromatic  1.372  0.020  1.372
 U4Y  C8   N7   aromatic  1.298  0.020  1.298
 U4Y  N9   C4   aromatic  1.369  0.020  1.369
 U4Y  CB   CG   single    1.521  0.020  1.521
 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  1.408  0.020  1.408
 U4Y  N3   C2   aromatic  1.322  0.020  1.322
 U4Y  C6   N6   single    1.333  0.020  1.333
 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  OXT  H14  single    0.850  0.020  0.980
 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   119.40  3.000
 U4Y  N1   C6   C5   117.82  3.000
 U4Y  N6   C6   C5   122.79  3.000
 U4Y  H1   C2   N1   115.40  3.000
 U4Y  H1   C2   N3   116.17  3.000
 U4Y  N1   C2   N3   128.43  3.000
 U4Y  C4   N3   C2   111.60  3.000
 U4Y  N9   C4   C5   105.26  3.000
 U4Y  C5   C4   N3   126.65  3.000
 U4Y  N9   C4   N3   128.08  3.000
 U4Y  N7   C5   C4   110.82  3.000
 U4Y  C4   C5   C6   116.29  3.000
 U4Y  N7   C5   C6   132.89  3.000
 U4Y  H3   C5'  H2   106.56  3.000
 U4Y  H3   C5'  SD   108.87  3.000
 U4Y  H2   C5'  SD   106.84  3.000
 U4Y  H3   C5'  C4'  110.88  3.000
 U4Y  H2   C5'  C4'  108.26  3.000
 U4Y  SD   C5'  C4'  115.01  3.000
 U4Y  H4   C4'  C3'  107.95  3.000
 U4Y  H4   C4'  O4'  109.24  3.000
 U4Y  C3'  C4'  O4'  106.87  3.000
 U4Y  H4   C4'  C5'  107.13  3.000
 U4Y  O4'  C4'  C5'  110.47  3.000
 U4Y  C3'  C4'  C5'  115.06  3.000
 U4Y  C1'  O4'  C4'  106.93  3.000
 U4Y  H5   C1'  N9   106.52  3.000
 U4Y  H5   C1'  C2'  109.99  3.000
 U4Y  N9   C1'  C2'  115.73  3.000
 U4Y  H5   C1'  O4'  111.39  3.000
 U4Y  N9   C1'  O4'  110.08  3.000
 U4Y  C2'  C1'  O4'  103.21  3.000
 U4Y  H6   C8   N7   124.34  3.000
 U4Y  H6   C8   N9   122.27  3.000
 U4Y  N7   C8   N9   113.39  3.000
 U4Y  H7   C7   C9   115.13  3.000
 U4Y  H7   C7   C3   118.81  3.000
 U4Y  C9   C7   C3   126.06  3.000
 U4Y  H8   C2'  O2'  112.50  3.000
 U4Y  H8   C2'  C3'  106.64  3.000
 U4Y  O2'  C2'  C3'  112.76  3.000
 U4Y  H8   C2'  C1'  108.65  3.000
 U4Y  C3'  C2'  C1'  100.28  3.000
 U4Y  O2'  C2'  C1'  115.06  3.000
 U4Y  H9   C3'  O3'  111.14  3.000
 U4Y  H9   C3'  C2'  111.00  3.000
 U4Y  O3'  C3'  C2'  108.44  3.000
 U4Y  H9   C3'  C4'  111.02  3.000
 U4Y  C2'  C3'  C4'  102.36  3.000
 U4Y  O3'  C3'  C4'  112.53  3.000
 U4Y  H10  O3'  C3'  108.29  3.000
 U4Y  H11  C3   C1   117.95  3.000
 U4Y  H11  C3   C7   121.20  3.000
 U4Y  C1   C3   C7   120.85  3.000
 U4Y  H12  N    CA   119.19  3.000
 U4Y  H12  N    C1   119.29  3.000
 U4Y  CA   N    C1   120.78  3.000
 U4Y  H13  CA   CB   108.14  3.000
 U4Y  H13  CA   C    105.70  3.000
 U4Y  CB   CA   C    109.61  3.000
 U4Y  H13  CA   N    109.34  3.000
 U4Y  CB   CA   N    110.80  3.000
 U4Y  C    CA   N    113.03  3.000
 U4Y  O    C    OXT  123.97  3.000
 U4Y  OXT  C    CA   113.22  3.000
 U4Y  O    C    CA   122.77  3.000
 U4Y  H14  OXT  C    110.00  3.000
 U4Y  H16  CB   H15  106.94  3.000
 U4Y  H16  CB   CG   108.87  3.000
 U4Y  H15  CB   CG   108.35  3.000
 U4Y  H16  CB   CA   108.75  3.000
 U4Y  H15  CB   CA   110.04  3.000
 U4Y  CG   CB   CA   113.66  3.000
 U4Y  H18  CG   H17  106.96  3.000
 U4Y  H18  CG   SD   107.83  3.000
 U4Y  H17  CG   SD   108.23  3.000
 U4Y  H18  CG   CB   111.23  3.000
 U4Y  H17  CG   CB   108.88  3.000
 U4Y  SD   CG   CB   113.47  3.000
 U4Y  H19  O2'  C2'  108.83  3.000
 U4Y  C8   N9   C1'  129.23  3.000
 U4Y  C8   N9   C4   106.01  3.000
 U4Y  C1'  N9   C4   124.75  3.000
 U4Y  C8   N7   C5   104.51  3.000
 U4Y  C2   N1   C6   119.21  3.000
 U4Y  H21  N6   H20  118.27  3.000
 U4Y  H21  N6   C6   121.13  3.000
 U4Y  H20  N6   C6   120.26  3.000
 U4Y  H22  C9   C14  107.58  3.000
 U4Y  H22  C9   C10  108.42  3.000
 U4Y  C14  C9   C10  112.46  3.000
 U4Y  H22  C9   C7   105.63  3.000
 U4Y  C10  C9   C7   113.98  3.000
 U4Y  C14  C9   C7   108.36  3.000
 U4Y  H23  C10  C11  119.68  3.000
 U4Y  H23  C10  C9   116.75  3.000
 U4Y  C11  C10  C9   123.57  3.000
 U4Y  H24  C11  C12  116.31  3.000
 U4Y  H24  C11  C10  119.53  3.000
 U4Y  C12  C11  C10  124.16  3.000
 U4Y  H27  C12  O15  109.19  3.000
 U4Y  H27  C12  C13  108.12  3.000
 U4Y  O15  C12  C13  107.72  3.000
 U4Y  H27  C12  C11  108.43  3.000
 U4Y  O15  C12  C11  111.16  3.000
 U4Y  C13  C12  C11  112.15  3.000
 U4Y  H25  C13  C14  119.56  3.000
 U4Y  H25  C13  C12  116.48  3.000
 U4Y  C14  C13  C12  123.95  3.000
 U4Y  H26  C14  C13  119.83  3.000
 U4Y  H26  C14  C9   116.48  3.000
 U4Y  C13  C14  C9   123.69  3.000
 U4Y  H28  O15  C12  108.04  3.000
 U4Y  CG   SD   C5'  102.54  3.000
 U4Y  N    C1   C3   114.81  3.000
 U4Y  N    C1   O2   121.41  3.000
 U4Y  C3   C1   O2   123.77  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  CONST_31  H14  OXT  C    CA    180.00   0.0  0
 U4Y  Var_01    C12  C13  C14  C9      1.25  30.0  1
 U4Y  Var_02    C12  C11  C10  C9      0.83  30.0  1
 U4Y  Var_03    C9   C7   C3   C1    179.49   0.0  2
 U4Y  Var_04    C7   C3   C1   O2     -0.09  30.0  2
 U4Y  Var_05    CB   CG   SD   C5'  -122.90  30.0  3
 U4Y  Var_06    SD   CG   CB   CA    -54.26  30.0  3
 U4Y  Var_07    H2   C5'  SD   CG   -144.23  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-4  H14  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

